Adaptive temperature-accelerated dynamics

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2011-02-01

We present three adaptive methods for optimizing the high temperature Thigh on-the-fly in temperature-accelerated dynamics (TAD) simulations. In all three methods, the high temperature is adjusted periodically in order to maximize the performance. While in the first two methods the adjustment depends on the number of observed events, the third method depends on the minimum activation barrier observed so far and requires an a priori knowledge of the optimal high temperature T^{opt}_{high}(E_a) as a function of the activation barrier Ea for each accepted event. In order to determine the functional form of T^{opt}_{high}(E_a), we have carried out extensive simulations of submonolayer annealing on the (100) surface for a variety of metals (Ag, Cu, Ni, Pd, and Au). While the results for all five metals are different, when they are scaled with the melting temperature Tm, we find that they all lie on a single scaling curve. Similar results have also been obtained for (111) surfaces although in this case the scaling function is slightly different. In order to test the performance of all three methods, we have also carried out adaptive TAD simulations of Ag/Ag(100) annealing and growth at T = 80 K and compared with fixed high-temperature TAD simulations for different values of Thigh. We find that the performance of all three adaptive methods is typically as good as or better than that obtained in fixed high-temperature TAD simulations carried out using the effective optimal fixed high temperature. In addition, we find that the final high temperatures obtained in our adaptive TAD simulations are very close to our results for T^{opt}_{high}(E_a). The applicability of the adaptive methods to a variety of TAD simulations is also briefly discussed.

An in-depth analysis of temperature effect on DIBL in UTBB FD SOI MOSFETs based on experimental data, numerical simulations and analytical models

NASA Astrophysics Data System (ADS)

Pereira, A. S. N.; de Streel, G.; Planes, N.; Haond, M.; Giacomini, R.; Flandre, D.; Kilchytska, V.

2017-02-01

The Drain Induced Barrier Lowering (DIBL) behavior in Ultra-Thin Body and Buried oxide (UTBB) transistors is investigated in details in the temperature range up to 150 °C, for the first time to the best of our knowledge. The analysis is based on experimental data, physical device simulation, compact model (SPICE) simulation and previously published models. Contrary to MASTAR prediction, experiments reveal DIBL increase with temperature. Physical device simulations of different thin-film fully-depleted (FD) devices outline the generality of such behavior. SPICE simulations, with UTSOI DK2.4 model, only partially adhere to experimental trends. Several analytic models available in the literature are assessed for DIBL vs. temperature prediction. Although being the closest to experiments, Fasarakis' model overestimates DIBL(T) dependence for shortest devices and underestimates it for upsized gate lengths frequently used in ultra-low-voltage (ULV) applications. This model is improved in our work, by introducing a temperature-dependent inversion charge at threshold. The improved model shows very good agreement with experimental data, with high gain in precision for the gate lengths under test.

Thermo-mechanical simulation of liquid-supported stretch blow molding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zimmer, J.; Stommel, M.

2015-05-22

Stretch blow molding is the well-established plastics forming method to produce Polyehtylene therephtalate (PET) bottles. An injection molded preform is heated up above the PET glass transition temperature (Tg∼85°C) and subsequently inflated by pressurized air into a closed cavity. In the follow-up filling process, the resulting bottle is filled with the final product. A recently developed modification of the process combines the blowing and filling stages by directly using the final liquid product to inflate the preform. In a previously published paper, a mechanical simulation and successful evaluation of this liquid-driven stretch blow molding process was presented. In this way,more » a realistic process parameter dependent simulation of the preform deformation throughout the forming process was enabled, whereas the preform temperature evolution during forming was neglected. However, the formability of the preform is highly reduced when the temperature sinks below Tg during forming. Experimental investigations show temperature-induced failure cases due to the fast heat transfer between hot preform and cold liquid. Therefore, in this paper, a process dependent simulation of the temperature evolution during processing to avoid preform failure is presented. For this purpose, the previously developed mechanical model is used to extract the time dependent thickness evolution. This information serves as input for the heat transfer simulation. The required material parameters are calibrated from preform cooling experiments recorded with an infrared-camera. Furthermore, the high deformation ratios during processing lead to strain induced crystallization. This exothermal reaction is included into the simulation by extracting data from preform measurements at different stages of deformation via Differential Scanning Calorimetry (DSC). Finally, the thermal simulation model is evaluated by free forming experiments, recorded by a high-speed infrared camera.« less

A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

DOE PAGES

Abbott, Lauren J.; Stevens, Mark J.

2015-12-22

In this study, a coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil–globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomisticmore » simulations.« less

Simulating Damage Due to a Lightning Strike Event: Effects of Temperature Dependent Properties on Interlaminar Damage

NASA Technical Reports Server (NTRS)

Ghezeljeh, Paria Naghipour; Pineda, Evan Jorge

2014-01-01

A multidirectional, carbon fiber-epoxy, composite panel is subjected to a simulated lightning strike, within a finite element method framework, and the effect of material properties on the failure (delamination) response is investigated through a detailed numerical study. The numerical model of the composite panel consists of individual homogenized plies with user-defined, cohesive interface elements between them. Lightning strikes are simulated as an assumed combination of excessive heat and high pressure loadings. It is observed that the initiation and propagation of lightning-induced delamination is a significant function of the temperature dependency of interfacial fracture toughness. This dependency must be defined properly in order to achieve reliable predictions of the present lightning-induced delamination in the composite panel.

Simulation of temperature field for temperature-controlled radio frequency ablation using a hyperbolic bioheat equation and temperature-varied voltage calibration: a liver-mimicking phantom study.

PubMed

Zhang, Man; Zhou, Zhuhuang; Wu, Shuicai; Lin, Lan; Gao, Hongjian; Feng, Yusheng

2015-12-21

This study aims at improving the accuracy of temperature simulation for temperature-controlled radio frequency ablation (RFA). We proposed a new voltage-calibration method in the simulation and investigated the feasibility of a hyperbolic bioheat equation (HBE) in the RFA simulation with longer durations and higher power. A total of 40 RFA experiments was conducted in a liver-mimicking phantom. Four mathematical models with multipolar electrodes were developed by the finite element method in COMSOL software: HBE with/without voltage calibration, and the Pennes bioheat equation (PBE) with/without voltage calibration. The temperature-varied voltage calibration used in the simulation was calculated from an experimental power output and temperature-dependent resistance of liver tissue. We employed the HBE in simulation by considering the delay time τ of 16 s. First, for simulations by each kind of bioheat equation (PBE or HBE), we compared the differences between the temperature-varied voltage-calibration and the fixed-voltage values used in the simulations. Then, the comparisons were conducted between the PBE and the HBE in the simulations with temperature-varied voltage calibration. We verified the simulation results by experimental temperature measurements on nine specific points of the tissue phantom. The results showed that: (1) the proposed voltage-calibration method improved the simulation accuracy of temperature-controlled RFA for both the PBE and the HBE, and (2) for temperature-controlled RFA simulation with the temperature-varied voltage calibration, the HBE method was 0.55 °C more accurate than the PBE method. The proposed temperature-varied voltage calibration may be useful in temperature field simulations of temperature-controlled RFA. Besides, the HBE may be used as an alternative in the simulation of long-duration high-power RFA.

TRPM8-Dependent Dynamic Response in a Mathematical Model of Cold Thermoreceptor

PubMed Central

Olivares, Erick; Salgado, Simón; Maidana, Jean Paul; Herrera, Gaspar; Campos, Matías; Madrid, Rodolfo; Orio, Patricio

2015-01-01

Cold-sensitive nerve terminals (CSNTs) encode steady temperatures with regular, rhythmic temperature-dependent firing patterns that range from irregular tonic firing to regular bursting (static response). During abrupt temperature changes, CSNTs show a dynamic response, transiently increasing their firing frequency as temperature decreases and silencing when the temperature increases (dynamic response). To date, mathematical models that simulate the static response are based on two depolarizing/repolarizing pairs of membrane ionic conductance (slow and fast kinetics). However, these models fail to reproduce the dynamic response of CSNTs to rapid changes in temperature and notoriously they lack a specific cold-activated conductance such as the TRPM8 channel. We developed a model that includes TRPM8 as a temperature-dependent conductance with a calcium-dependent desensitization. We show by computer simulations that it appropriately reproduces the dynamic response of CSNTs from mouse cornea, while preserving their static response behavior. In this model, the TRPM8 conductance is essential to display a dynamic response. In agreement with experimental results, TRPM8 is also needed for the ongoing activity in the absence of stimulus (i.e. neutral skin temperature). Free parameters of the model were adjusted by an evolutionary optimization algorithm, allowing us to find different solutions. We present a family of possible parameters that reproduce the behavior of CSNTs under different temperature protocols. The detection of temperature gradients is associated to a homeostatic mechanism supported by the calcium-dependent desensitization. PMID:26426259

Thermophysical Properties of Undercooled Alloys: An Overview of the Molecular Simulation Approaches

PubMed Central

Lv, Yong J.; Chen, Min

2011-01-01

We review the studies on the thermophysical properties of undercooled metals and alloys by molecular simulations in recent years. The simulation methods of melting temperature, enthalpy, specific heat, surface tension, diffusion coefficient and viscosity are introduced and the simulated results are summarized. By comparing the experimental results and various theoretical models, the temperature and the composition dependences of the thermophysical properties in undercooled regime are discussed. PMID:21339987

Heating rate effects in simulated liquid Al2O_3

NASA Astrophysics Data System (ADS)

van Hoang, Vo

2006-01-01

The heating rate effects in simulated liquid Al{2}O{3} have been investigated by Molecular Dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. The temperature of the system was increasing linearly in time from the zero temperature as T(t)=T0 +γ t, where γ is the heating rate. The heating rate dependence of density and enthalpy of the system was found. Calculations show that static properties of the system such as the coordination number distributions and bond-angle distributions slightly depend on γ . Structure of simulated amorphous Al{2}O{3} model with the real density at the ambient pressure is in good agreement with Lamparter's experimental data. The heating rate dependence of dynamics of the system has been studied through the diffusion constant, mean-squared atomic displacement and comparison of partial radial distribution functions (PRDFs) for 10% most mobile and immobile particles with the corresponding mean ones. Finally, the evolution of diffusion constant of Al and O particles and structure of the system upon heating for the smallest heating rate was studied and presented. And we find that the temperature dependence of self-diffusion constant in the high temperature region shows a crossover to one which can be described well by a power law, D∝ (T-Tc )^γ . The critical temperature Tc is about 3500 K and the exponent γ is close to 0.941 for Al and to 0.925 for O particles. The glass phase transition temperature Tg for the Al{2}O{3} system is at anywhere around 2000 K.

Non-arrhenius behavior in the unfolding of a short, hydrophobic alpha-helix. Complementarity of molecular dynamics and lattice model simulations.

PubMed

Collet, Olivier; Chipot, Christophe

2003-05-28

The unfolding of the last, C-terminal residue of AcNH(2)-(l-Leu)(11)-NHMe in its alpha-helical form has been investigated by measuring the variation of free energy involved in the alpha(R) to beta conformational transition. These calculations were performed using large-scale molecular dynamics simulations in conjunction with the umbrella sampling method. For different temperatures ranging from 280 to 370 K, the free energy of activation was estimated. Concurrently, unfolding simulations of a homopolypeptide formed by twelve hydrophobic residues were carried out, employing a three-dimensional lattice model description of the peptide, with a temperature-dependent interaction potential. Using a Monte Carlo approach, the lowest free energy conformation, an analogue of a right-handed alpha-helix, was determined in the region where the peptide chain is well ordered. The free energy barrier separating this state from a distinct, compact conformation, analogue to a beta-strand, was determined over a large enough range of temperatures. The results of these molecular dynamics and lattice model simulations are consistent and indicate that the kinetics of the unfolding of a hydrophobic peptide exhibits a non-Arrhenius behavior closely related to the temperature dependence of the hydrophobic effect. These results further illuminate the necessity to include a temperature dependence in potential energy functions designed for coarse-grained models of proteins.

Molecular dynamics simulation of metallic impurity diffusion in liquid lead-bismuth eutectic (LBE)

NASA Astrophysics Data System (ADS)

Gao, Yun; Takahashi, Minoru; Cavallotti, Carlo; Raos, Guido

2018-04-01

Corrosion of stainless steels by lead-bismuth eutectic (LBE) is an important problem which depends, amongst other things, on the diffusion of the steel components inside this liquid alloy. Here we present the results of classical molecular dynamics simulations of the diffusion of Fe and Ni within LBE. The simulations complement experimental studies of impurity diffusion by our group and provide an atomic-level understanding of the relevant diffusion phenomena. They are based on the embedded atom method (EAM) to represent many-body interactions among atoms. The EAM potentials employed in our simulations have been validated against ab initio density functional calculations. We show that the experimental and simulation results for the temperature-dependent viscosity of LBE and the impurity diffusion coefficients can be reconciled by assuming that the Ni and Fe diffuse mainly as nanoscopic clusters below 1300 K. The average Fe and Ni cluster sizes decrease with increasing the temperature and there is essentially single-atom diffusion at higher temperatures.

Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field

PubMed Central

Shen, Hujun; Czaplewski, Cezary; Liwo, Adam; Scheraga, Harold A.

2009-01-01

The kinetic-trapping problem in simulating protein folding can be overcome by using a Replica Exchange Method (REM). However, in implementing REM in molecular dynamics simulations, synchronization between processors on parallel computers is required, and communication between processors limits its ability to sample conformational space in a complex system efficiently. To minimize communication between processors during the simulation, a Serial Replica Exchange Method (SREM) has been proposed recently by Hagan et al. (J. Phys. Chem. B 2007, 111, 1416–1423). Here, we report the implementation of this new SREM algorithm with our physics-based united-residue (UNRES) force field. The method has been tested on the protein 1E0L with a temperature-independent UNRES force field and on terminally blocked deca-alanine (Ala10) and 1GAB with the recently introduced temperature-dependent UNRES force field. With the temperature-independent force field, SREM reproduces the results of REM but is more efficient in terms of wall-clock time and scales better on distributed-memory machines. However, exact application of SREM to the temperature-dependent UNRES algorithm requires the determination of a four-dimensional distribution of UNRES energy components instead of a one-dimensional energy distribution for each temperature, which is prohibitively expensive. Hence, we assumed that the temperature dependence of the force field can be ignored for neighboring temperatures. This version of SREM worked for Ala10 which is a simple system but failed to reproduce the thermodynamic results as well as regular REM on the more complex 1GAB protein. Hence, SREM can be applied to the temperature-independent but not to the temperature-dependent UNRES force field. PMID:20011673

Latitude Variation of the Subsurface Lunar Temperature: Lunar Prospector Thermal Neutrons

NASA Astrophysics Data System (ADS)

Little, R. C.; Feldman, W. C.; Maurice, S.; Genetay, I.; Lawrence, D. J.; Lawson, S. L.; Gasnault, O.; Barraclough, B. L.; Elphic, R. C.; Prettyman, T. H.; Binder, A. B.

2001-05-01

Planetary thermal neutron fluxes provide a sensitive proxy for mafic and feldspathic terranes, and are also necessary for translating measured gamma-ray line strengths to elemental abundances. Both functions require a model for near surface temperatures and a knowledge of the dependence of thermal neutron flux on temperature. We have explored this dependence for a representative sample of lunar soil compositions and surface temperatures using MCNP. For all soil samples, the neutron density is found to be independent of temperature, in accord with neutron moderation theory. The thermal neutron flux, however, does vary with temperature in a way that depends on D, the ratio of macroscopic absorption to energy-loss cross sections of soil compositions. The weakest dependence is for the largest D (which corresponds to the Apollo 17 high Ti basalt in our soil selection), and the largest dependence is for the lowest D (which corresponds to ferroan anorthosite, [FAN] in our selection). For the lunar model simulated, the depth at which the thermal neutron population is most sensitive to temperature is ~30 g/cm**2. These simulations were compared with the flux of thermal neutrons measured using the Lunar Prospector neutron spectrometer over the lunar highlands using a sub-surface temperature profile that varies with latitude, L, as (Cos L)**0.25. The fit is excellent. The best fitting equatorial temperature is determined to be, Teq=224+/-40 K. This temperature range brackets the average temperature measured below the thermal wave at the equator, Tmeas = 252+/-3K [Langseth and Keihm, 1977]. The present result represents the first measurement of subsurface temperature from orbit using neutrons.

The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schlesinger, Daniel; Pettersson, Lars G. M., E-mail: Lars.Pettersson@fysik.su.se; Wikfeldt, K. Thor

We analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates a collectivemore » character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ∼13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ∼20 K.« less

The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B.

Here, we analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates amore » collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ~13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ~20 K.« less

The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

NASA Astrophysics Data System (ADS)

Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B.; Benmore, Chris J.; Nilsson, Anders; Pettersson, Lars G. M.

2016-08-01

We analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates a collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ˜13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ˜20 K.

The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water

DOE PAGES

Schlesinger, Daniel; Wikfeldt, K. Thor; Skinner, Lawrie B.; ...

2016-08-25

Here, we analyze the recent temperature dependent oxygen-oxygen pair-distribution functions from experimental high-precision x-ray diffraction data of bulk water by Skinner et al. [J. Chem. Phys. 141, 214507 (2014)] with particular focus on the intermediate range where small, but significant, correlations are found out to 17 Å. The second peak in the pair-distribution function at 4.5 Å is connected to tetrahedral coordination and was shown by Skinner et al. to change behavior with temperature below the temperature of minimum isothermal compressibility. Here we show that this is associated also with a peak growing at 11 Å which strongly indicates amore » collective character of fluctuations leading to the enhanced compressibility at lower temperatures. We note that the peak at ~13.2 Å exhibits a temperature dependence similar to that of the density with a maximum close to 277 K or 4 °C. We analyze simulations of the TIP4P/2005 water model in the same manner and find excellent agreement between simulations and experiment albeit with a temperature shift of ~20 K.« less

Soil and vegetation parameter uncertainty on future terrestrial carbon sinks

NASA Astrophysics Data System (ADS)

Kothavala, Z.; Felzer, B. S.

2013-12-01

We examine the role of the terrestrial carbon cycle in a changing climate at the centennial scale using an intermediate complexity Earth system climate model that includes the effects of dynamic vegetation and the global carbon cycle. We present a series of ensemble simulations to evaluate the sensitivity of simulated terrestrial carbon sinks to three key model parameters: (a) The temperature dependence of soil carbon decomposition, (b) the upper temperature limits on the rate of photosynthesis, and (c) the nitrogen limitation of the maximum rate of carboxylation of Rubisco. We integrated the model in fully coupled mode for a 1200-year spin-up period, followed by a 300-year transient simulation starting at year 1800. Ensemble simulations were conducted varying each parameter individually and in combination with other variables. The results of the transient simulations show that terrestrial carbon uptake is very sensitive to the choice of model parameters. Changes in net primary productivity were most sensitive to the upper temperature limit on the rate of photosynthesis, which also had a dominant effect on overall land carbon trends; this is consistent with previous research that has shown the importance of climatic suppression of photosynthesis as a driver of carbon-climate feedbacks. Soil carbon generally decreased with increasing temperature, though the magnitude of this trend depends on both the net primary productivity changes and the temperature dependence of soil carbon decomposition. Vegetation carbon increased in some simulations, but this was not consistent across all configurations of model parameters. Comparing to global carbon budget observations, we identify the subset of model parameters which are consistent with observed carbon sinks; this serves to narrow considerably the future model projections of terrestrial carbon sink changes in comparison with the full model ensemble.

Effects of Recovery Behavior and Strain-Rate Dependence of Stress-Strain Curve on Prediction Accuracy of Thermal Stress Analysis During Casting

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Shiga, Hidetoshi; Sato, Takeshi; Kambe, Hiroshi; Yoshida, Makoto

2017-06-01

Recovery behavior (recovery) and strain-rate dependence of the stress-strain curve (strain-rate dependence) are incorporated into constitutive equations of alloys to predict residual stress and thermal stress during casting. Nevertheless, few studies have systematically investigated the effects of these metallurgical phenomena on the prediction accuracy of thermal stress in a casting. This study compares the thermal stress analysis results with in situ thermal stress measurement results of an Al-Si-Cu specimen during casting. The results underscore the importance for the alloy constitutive equation of incorporating strain-rate dependence to predict thermal stress that develops at high temperatures where the alloy shows strong strain-rate dependence of the stress-strain curve. However, the prediction accuracy of the thermal stress developed at low temperatures did not improve by considering the strain-rate dependence. Incorporating recovery into the constitutive equation improved the accuracy of the simulated thermal stress at low temperatures. Results of comparison implied that the constitutive equation should include strain-rate dependence to simulate defects that develop from thermal stress at high temperatures, such as hot tearing and hot cracking. Recovery should be incorporated into the alloy constitutive equation to predict the casting residual stress and deformation caused by the thermal stress developed mainly in the low temperature range.

Simulation of the real efficiencies of high-efficiency silicon solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sachenko, A. V., E-mail: sach@isp.kiev.ua; Skrebtii, A. I.; Korkishko, R. M.

The temperature dependences of the efficiency η of high-efficiency solar cells based on silicon are calculated. It is shown that the temperature coefficient of decreasing η with increasing temperature decreases as the surface recombination rate decreases. The photoconversion efficiency of high-efficiency silicon-based solar cells operating under natural (field) conditions is simulated. Their operating temperature is determined self-consistently by simultaneously solving the photocurrent, photovoltage, and energy-balance equations. Radiative and convective cooling mechanisms are taken into account. It is shown that the operating temperature of solar cells is higher than the ambient temperature even at very high convection coefficients (~300 W/m{sup 2}more » K). Accordingly, the photoconversion efficiency in this case is lower than when the temperature of the solar cells is equal to the ambient temperature. The calculated dependences for the open-circuit voltage and the photoconversion efficiency of high-quality silicon solar cells under concentrated illumination are discussed taking into account the actual temperature of the solar cells.« less

Temperature dependence of the hydrated electron's excited-state relaxation. I. Simulation predictions of resonance Raman and pump-probe transient absorption spectra of cavity and non-cavity models

NASA Astrophysics Data System (ADS)

Zho, Chen-Chen; Farr, Erik P.; Glover, William J.; Schwartz, Benjamin J.

2017-08-01

We use one-electron non-adiabatic mixed quantum/classical simulations to explore the temperature dependence of both the ground-state structure and the excited-state relaxation dynamics of the hydrated electron. We compare the results for both the traditional cavity picture and a more recent non-cavity model of the hydrated electron and make definite predictions for distinguishing between the different possible structural models in future experiments. We find that the traditional cavity model shows no temperature-dependent change in structure at constant density, leading to a predicted resonance Raman spectrum that is essentially temperature-independent. In contrast, the non-cavity model predicts a blue-shift in the hydrated electron's resonance Raman O-H stretch with increasing temperature. The lack of a temperature-dependent ground-state structural change of the cavity model also leads to a prediction of little change with temperature of both the excited-state lifetime and hot ground-state cooling time of the hydrated electron following photoexcitation. This is in sharp contrast to the predictions of the non-cavity model, where both the excited-state lifetime and hot ground-state cooling time are expected to decrease significantly with increasing temperature. These simulation-based predictions should be directly testable by the results of future time-resolved photoelectron spectroscopy experiments. Finally, the temperature-dependent differences in predicted excited-state lifetime and hot ground-state cooling time of the two models also lead to different predicted pump-probe transient absorption spectroscopy of the hydrated electron as a function of temperature. We perform such experiments and describe them in Paper II [E. P. Farr et al., J. Chem. Phys. 147, 074504 (2017)], and find changes in the excited-state lifetime and hot ground-state cooling time with temperature that match well with the predictions of the non-cavity model. In particular, the experiments reveal stimulated emission from the excited state with an amplitude and lifetime that decreases with increasing temperature, a result in contrast to the lack of stimulated emission predicted by the cavity model but in good agreement with the non-cavity model. Overall, until ab initio calculations describing the non-adiabatic excited-state dynamics of an excess electron with hundreds of water molecules at a variety of temperatures become computationally feasible, the simulations presented here provide a definitive route for connecting the predictions of cavity and non-cavity models of the hydrated electron with future experiments.

Small scale changes of geochemistry and flow field due to transient heat storage in aquifers

NASA Astrophysics Data System (ADS)

Bauer, S.; Boockmeyer, A.; Li, D.; Beyer, C.

2013-12-01

Heat exchangers in the subsurface are increasingly installed for transient heat storage due to the need of heating or cooling of buildings as well as the interim storage of heat to compensate for the temporally fluctuating energy production by wind or solar energy. For heat storage to be efficient, high temperatures must be achieved in the subsurface. Significant temporal changes of the soil and groundwater temperatures however effect both the local flow field by temperature dependent fluid parameters as well as reactive mass transport through temperature dependent diffusion coefficients, geochemical reaction rates and mineral equilibria. As the use of heat storage will be concentrated in urban areas, the use of the subsurface for (drinking) water supply and heat storage will typically coincide and a reliable prognosis of the processes occurring is needed. In the present work, the effects of a temporal variation of the groundwater temperature, as induced by a local heat exchanger introduced into a groundwater aquifer, are studied. For this purpose, the coupled non-isothermal groundwater flow, heat transport and reactive mass transport is simulated in the near filed of such a heat exchanger. By explicitly discretizing and incorporating the borehole, the borehole cementation and the heat exchanger tubes, a realistic geometrical and process representation is obtained. The numerical simulation code OpenGeoSys is used in this work, which incorporates the required processes of coupled groundwater flow, heat and mass transport as well as temperature dependent geochemistry. Due to the use of a Finite Element Method, a close representation of the geometric effects can be achieved. Synthetic scenario simulations for typical settings of salt water formations in northern Germany are used to investigate the geochemical effects arising from a high temperature heat storage by quantifying changes in groundwater chemistry and overall reaction rates. This work presents the simulation approach used and results obtained for the synthetic scenarios. The model simulations show that locally in the direct vicinity of the borehole heat exchanger the flow field is changed, causing a ground water convergence and thus a mixing of water in the case of high temperatures. Also, geochemical reactions are induced due to shifting of temperature dependent mineral equilibria. Due to the moving groundwater, the changes are not reversible, and small impacts remain downstream of the borehole heat exchanger. However, the changes depend strongly on the mineral composition of the formation and the formation water present.

Phase-field simulation of microstructure formation in technical castings - A self-consistent homoenthalpic approach to the micro-macro problem

NASA Astrophysics Data System (ADS)

Böttger, B.; Eiken, J.; Apel, M.

2009-10-01

Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.

In-depth analysis and modelling of self-heating effects in nanometric DGMOSFETs

NASA Astrophysics Data System (ADS)

Roldán, J. B.; González, B.; Iñiguez, B.; Roldán, A. M.; Lázaro, A.; Cerdeira, A.

2013-01-01

Self-heating effects (SHEs) in nanometric symmetrical double-gate MOSFETs (DGMOSFETs) have been analysed. An equivalent thermal circuit for the transistors has been developed to characterise thermal effects, where the temperature and thickness dependency of the thermal conductivity of the silicon and oxide layers within the devices has been included. The equivalent thermal circuit is consistent with simulations using a commercial technology computer-aided design (TCAD) tool (Sentaurus by Synopsys). In addition, a model for DGMOSFETs has been developed where SHEs have been considered in detail, taking into account the temperature dependence of the low-field mobility, saturation velocity, and inversion charge. The model correctly reproduces Sentaurus simulation data for the typical bias range used in integrated circuits. Lattice temperatures predicted by simulation are coherently reproduced by the model for varying silicon layer geometry.

The effect of mass loading on the temperature of a flowing plasma. [in vicinity of Io

NASA Technical Reports Server (NTRS)

Linker, Jon A.; Kivelson, Margaret G.; Walker, Raymond J.

1989-01-01

How the addition of ions at rest (mass loading) affects the temperature of a flowing plasma in a MHD approximation is investigated, using analytic theory and time dependent, three-dimensional MHD simulations of plasma flow past Io. The MHD equations show that the temperature can increase or decrease relative to the background, depending on the local sonic Mach number M(S), of the flow. For flows with M(S) of greater than sq rt 9/5 (when gamma = 5/3), mass loading increases the plasma temperature. However, the simulations show a nonlinear response to the addition of mass. If the mass loading rate is large enough, the temperature increase may be smaller than expected, or the temperature may actually decrease, because a large mass loading rate slows the flow and decreases the thermal energy of the newly created plasma.

Particle kinetic simulation of high altitude hypervelocity flight

NASA Technical Reports Server (NTRS)

Boyd, Iain; Haas, Brian L.

1994-01-01

Rarefied flows about hypersonic vehicles entering the upper atmosphere or through nozzles expanding into a near vacuum may only be simulated accurately with a direct simulation Monte Carlo (DSMC) method. Under this grant, researchers enhanced the models employed in the DSMC method and performed simulations in support of existing NASA projects or missions. DSMC models were developed and validated for simulating rotational, vibrational, and chemical relaxation in high-temperature flows, including effects of quantized anharmonic oscillators and temperature-dependent relaxation rates. State-of-the-art advancements were made in simulating coupled vibration-dissociation recombination for post-shock flows. Models were also developed to compute vehicle surface temperatures directly in the code rather than requiring isothermal estimates. These codes were instrumental in simulating aerobraking of NASA's Magellan spacecraft during orbital maneuvers to assess heat transfer and aerodynamic properties of the delicate satellite. NASA also depended upon simulations of entry of the Galileo probe into the atmosphere of Jupiter to provide drag and flow field information essential for accurate interpretation of an onboard experiment. Finally, the codes have been used extensively to simulate expanding nozzle flows in low-power thrusters in support of propulsion activities at NASA-Lewis. Detailed comparisons between continuum calculations and DSMC results helped to quantify the limitations of continuum CFD codes in rarefied applications.

Temperature dependence of carrier capture by defects in gallium arsenide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wampler, William R.; Modine, Normand A.

2015-08-01

This report examines the temperature dependence of the capture rate of carriers by defects in gallium arsenide and compares two previously published theoretical treatments of this based on multi phonon emission (MPE). The objective is to reduce uncertainty in atomistic simulations of gain degradation in III-V HBTs from neutron irradiation. A major source of uncertainty in those simulations is poor knowledge of carrier capture rates, whose values can differ by several orders of magnitude between various defect types. Most of this variation is due to different dependence on temperature, which is closely related to the relaxation of the defect structuremore » that occurs as a result of the change in charge state of the defect. The uncertainty in capture rate can therefore be greatly reduced by better knowledge of the defect relaxation.« less

Efficient prediction of terahertz quantum cascade laser dynamics from steady-state simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agnew, G.; Lim, Y. L.; Nikolić, M.

2015-04-20

Terahertz-frequency quantum cascade lasers (THz QCLs) based on bound-to-continuum active regions are difficult to model owing to their large number of quantum states. We present a computationally efficient reduced rate equation (RE) model that reproduces the experimentally observed variation of THz power with respect to drive current and heat-sink temperature. We also present dynamic (time-domain) simulations under a range of drive currents and predict an increase in modulation bandwidth as the current approaches the peak of the light–current curve, as observed experimentally in mid-infrared QCLs. We account for temperature and bias dependence of the carrier lifetimes, gain, and injection efficiency,more » calculated from a full rate equation model. The temperature dependence of the simulated threshold current, emitted power, and cut-off current are thus all reproduced accurately with only one fitting parameter, the interface roughness, in the full REs. We propose that the model could therefore be used for rapid dynamical simulation of QCL designs.« less

NiMnGa/Si Shape Memory Bimorph Nanoactuation

NASA Astrophysics Data System (ADS)

Lambrecht, Franziska; Lay, Christian; Aseguinolaza, Iván R.; Chernenko, Volodymyr; Kohl, Manfred

2016-12-01

The size dependences of thermal bimorph and shape memory effect of nanoscale shape memory alloy (SMA)/Si bimorph actuators are investigated in situ in a scanning electron microscope and by finite element simulations. By combining silicon nanomachining and magnetron sputtering, freestanding NiMnGa/Si bimorph cantilever structures with film/substrate thickness of 200/250 nm and decreasing lateral dimensions are fabricated. Electrical resistance and mechanical beam bending tests upon direct Joule heating demonstrate martensitic phase transformation and reversible thermal bimorph effect, respectively. Corresponding characteristics are strongly affected by the large temperature gradient in the order of 50 K/µm forming along the nano bimorph cantilever upon electro-thermal actuation, which, in addition, depends on the size-dependent heat conductivity in the Si nano layer. Furthermore, the martensitic transformation temperatures show a size-dependent decrease by about 40 K for decreasing lateral dimensions down to 200 nm. The effects of heating temperature and stress distribution on the nanoactuation performance are analyzed by finite element simulations revealing thickness ratio of SMA/Si of 90/250 nm to achieve an optimum SME. Differential thermal expansion and thermo-elastic effects are discriminated by comparative measurements and simulations on Ni/Si bimorph reference actuators.

Temperature dependence of the Henry's law constant for hydrogen storage in NaA zeolites: a Monte Carlo simulation study.

PubMed

Sousa, João Miguel; Ferreira, António Luís; Fagg, Duncan Paul; Titus, Elby; Krishna, Rahul; Gracio, José

2012-08-01

Grand canonical Monte Carlo simulations of hydrogen adsorption in zeolites NaA were carried out for a wide range of temperatures between 77 and 300 K and pressures up to 180 MPa. A potential model was used that comprised of three main interactions: van der Waals, coulombic and induced polarization by the electric field in the system. The computed average number of adsorbed molecules per unit cell was compared with available results and found to be in agreement in the regime of moderate to high pressures. The particle insertion method was used to calculate the Henry coefficient for this model and its dependence on temperature.

Modelling Spatial Dependence Structures Between Climate Variables by Combining Mixture Models with Copula Models

NASA Astrophysics Data System (ADS)

Khan, F.; Pilz, J.; Spöck, G.

2017-12-01

Spatio-temporal dependence structures play a pivotal role in understanding the meteorological characteristics of a basin or sub-basin. This further affects the hydrological conditions and consequently will provide misleading results if these structures are not taken into account properly. In this study we modeled the spatial dependence structure between climate variables including maximum, minimum temperature and precipitation in the Monsoon dominated region of Pakistan. For temperature, six, and for precipitation four meteorological stations have been considered. For modelling the dependence structure between temperature and precipitation at multiple sites, we utilized C-Vine, D-Vine and Student t-copula models. For temperature, multivariate mixture normal distributions and for precipitation gamma distributions have been used as marginals under the copula models. A comparison was made between C-Vine, D-Vine and Student t-copula by observational and simulated spatial dependence structure to choose an appropriate model for the climate data. The results show that all copula models performed well, however, there are subtle differences in their performances. The copula models captured the patterns of spatial dependence structures between climate variables at multiple meteorological sites, however, the t-copula showed poor performance in reproducing the dependence structure with respect to magnitude. It was observed that important statistics of observed data have been closely approximated except of maximum values for temperature and minimum values for minimum temperature. Probability density functions of simulated data closely follow the probability density functions of observational data for all variables. C and D-Vines are better tools when it comes to modelling the dependence between variables, however, Student t-copulas compete closely for precipitation. Keywords: Copula model, C-Vine, D-Vine, Spatial dependence structure, Monsoon dominated region of Pakistan, Mixture models, EM algorithm.

Molecular dynamics simulations of methane hydrate decomposition.

PubMed

Myshakin, Evgeniy M; Jiang, Hao; Warzinski, Robert P; Jordan, Kenneth D

2009-03-12

Molecular dynamics simulations have been carried out to study decomposition of methane hydrate at different cage occupancies. The decomposition rate is found to depend sensitively on the hydration number. The rate of the destruction of the cages displays Arrhenius behavior, consistent with an activated mechanism. During the simulations, reversible formation of partial water cages around methane molecules in the liquid was observed at the interface at temperatures above the computed hydrate decomposition temperature.

Latitude variation of the subsurface lunar temperature: Lunar Prospector thermal neutrons

NASA Astrophysics Data System (ADS)

Little, R. C.; Feldman, W. C.; Maurice, S.; Genetay, I.; Lawrence, D. J.; Lawson, S. L.; Gasnault, O.; Barraclough, B. L.; Elphic, R. C.; Prettyman, T. H.; Binder, A. B.

2003-05-01

Planetary thermal neutron fluxes provide a sensitive proxy for mafic and feldspathic terranes and are also necessary for translating measured gamma-ray line strengths to elemental abundances. Both functions require a model for near-surface temperatures and a knowledge of the dependence of thermal neutron flux on temperature. We have explored this dependence for a representative sample of lunar soil compositions and surface temperatures using the Monte Carlo N-Particle Code (MCNP™)(MNCP is a trademark of the Regents of the University of California, Los Alamos National Laboratory). For all soil samples, the neutron density is found to be independent of temperature, in accord with neutron moderation theory. The thermal neutron flux, however, does vary with temperature in a way that depends on Δ, the ratio of macroscopic absorption to energy-loss cross sections of soil compositions. The weakest dependence is for the largest Δ (which corresponds to the Apollo 17 high-Ti basalt in our soil selection), and the largest dependence is for the lowest Δ (which corresponds to ferroan anorthosite, [FAN] in our selection). For the lunar model simulated, the depth at which the thermal neutron population is most sensitive to temperature is ~30 g cm-2. These simulations were compared with the flux of thermal neutrons measured using the Lunar Prospector neutron spectrometer over the lunar highlands using a subsurface temperature profile that varies with latitude, λ, as Cos1/4λ. Model results assuming equatorial temperatures of 200 and 250 K are in reasonable agreement with measured data. This range of equatorial temperatures is not inconsistent with the average temperature measured below the diurnal thermal wave at the equator, Tmeas = 252 +/- 3 K [Langseth and Keihm, 1977].

Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

Treesearch

Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

1997-01-01

The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

Predicting Long-term Temperature Increase for Time-Dependent SAR Levels with a Single Short-term Temperature Response

PubMed Central

Carluccio, Giuseppe; Bruno, Mary; Collins, Christopher M.

2015-01-01

Purpose Present a novel method for rapid prediction of temperature in vivo for a series of pulse sequences with differing levels and distributions of specific energy absorption rate (SAR). Methods After the temperature response to a brief period of heating is characterized, a rapid estimate of temperature during a series of periods at different heating levels is made using a linear heat equation and Impulse-Response (IR) concepts. Here the initial characterization and long-term prediction for a complete spine exam are made with the Pennes’ bioheat equation where, at first, core body temperature is allowed to increase and local perfusion is not. Then corrections through time allowing variation in local perfusion are introduced. Results The fast IR-based method predicted maximum temperature increase within 1% of that with a full finite difference simulation, but required less than 3.5% of the computation time. Even higher accelerations are possible depending on the time step size chosen, with loss in temporal resolution. Correction for temperature-dependent perfusion requires negligible additional time, and can be adjusted to be more or less conservative than the corresponding finite difference simulation. Conclusion With appropriate methods, it is possible to rapidly predict temperature increase throughout the body for actual MR examinations. (200/200 words) PMID:26096947

Predicting long-term temperature increase for time-dependent SAR levels with a single short-term temperature response.

PubMed

Carluccio, Giuseppe; Bruno, Mary; Collins, Christopher M

2016-05-01

Present a novel method for rapid prediction of temperature in vivo for a series of pulse sequences with differing levels and distributions of specific energy absorption rate (SAR). After the temperature response to a brief period of heating is characterized, a rapid estimate of temperature during a series of periods at different heating levels is made using a linear heat equation and impulse-response (IR) concepts. Here the initial characterization and long-term prediction for a complete spine exam are made with the Pennes' bioheat equation where, at first, core body temperature is allowed to increase and local perfusion is not. Then corrections through time allowing variation in local perfusion are introduced. The fast IR-based method predicted maximum temperature increase within 1% of that with a full finite difference simulation, but required less than 3.5% of the computation time. Even higher accelerations are possible depending on the time step size chosen, with loss in temporal resolution. Correction for temperature-dependent perfusion requires negligible additional time and can be adjusted to be more or less conservative than the corresponding finite difference simulation. With appropriate methods, it is possible to rapidly predict temperature increase throughout the body for actual MR examinations. © 2015 Wiley Periodicals, Inc.

Temperature-dependent surface density of alkylthiol monolayers on gold nanocrystals

NASA Astrophysics Data System (ADS)

Liu, Xuepeng; Lu, Pin; Zhai, Hua; Wu, Yucheng

2018-03-01

Atomistic molecular dynamics (MD) simulations are performed to study the surface density of passivating monolayers of alkylthiol chains on gold nanocrystals at temperatures ranging from 1 to 800 K. The results show that the surface density of alkylthiol monolayer reaches a maximum value at near room temperature (200-300 K), while significantly decreases with increasing temperature in the higher temperature region (> 300 {{K}}), and slightly decreases with decreasing temperature at low temperature (< 200 {{K}}). We find that the temperature dependence of surface ligand density in the higher temperature region is attributed to the substantial ligand desorption induced by the thermal fluctuation, while that at low temperature results from the reduction in entropy caused by the change in the ordering of passivating monolayer. These results are expected helpful to understand the temperature-dependent surface coverage of gold nanocrystals.

Characterization of Air and Ground Temperature Relationships within the CMIP5 Historical and Future Climate Simulations

NASA Astrophysics Data System (ADS)

García-García, A.; Cuesta-Valero, F. J.; Beltrami, H.; Smerdon, J. E.

2017-12-01

The relationships between air and ground surface temperatures across North America are examined in the historical and future projection simulations from 32 General Circulation Models (GCMs) included in the fifth phase of the Coupled Model Intercomparison Project (CMIP5). The covariability between surface air (2 m) and ground surface temperatures (10 cm) is affected by simulated snow cover, vegetation cover and precipitation through changes in soil moisture at the surface. At high latitudes, the differences between air and ground surface temperatures, for all CMIP5 simulations, are related to the insulating effect of snow cover and soil freezing phenomena. At low latitudes, the differences between the two temperatures, for the majority of simulations, are inversely proportional to leaf area index and precipitation, likely due to induced-changes in latent and sensible heat fluxes at the ground surface. Our results show that the transport of energy across the air-ground interface differs from observations and among GCM simulations, by amounts that depend on the components of the land-surface models that they include. The large variability among GCMs and the marked dependency of the results on the choice of the land-surface model, illustrate the need for improving the representation of processes controlling the coupling of the lower atmosphere and the land surface in GCMs as a means of reducing the variability in their representation of weather and climate phenomena, with potentially important implications for positive climate feedbacks such as permafrost and soil carbon stability.

Computational Nanomechanics of Carbon Nanotubes and Composites

NASA Technical Reports Server (NTRS)

Srivastava, Deepak; Wei, Chenyu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

2002-01-01

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Kinetic Monte Carlo simulations of ion-induced ripple formation: Dependence on flux, temperature, and defect concentration in the linear regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chason, E.; Chan, W. L.; Bharathi, M. S.

Low-energy ion bombardment produces spontaneous periodic structures (sputter ripples) on many surfaces. Continuum theories describe the pattern formation in terms of ion-surface interactions and surface relaxation kinetics, but many features of these models (such as defect concentration) are unknown or difficult to determine. In this work, we present results of kinetic Monte Carlo simulations that model surface evolution using discrete atomistic versions of the physical processes included in the continuum theories. From simulations over a range of parameters, we obtain the dependence of the ripple growth rate, wavelength, and velocity on the ion flux and temperature. The results are discussedmore » in terms of the thermally dependent concentration and diffusivity of ion-induced surface defects. We find that in the early stages of ripple formation the simulation results are surprisingly well described by the predictions of the continuum theory, in spite of simplifying approximations used in the continuum model.« less

Expanded modeling of temperature-dependent dielectric properties for microwave thermal ablation

PubMed Central

Ji, Zhen; Brace, Christopher L

2011-01-01

Microwaves are a promising source for thermal tumor ablation due to their ability to rapidly heat dispersive biological tissues, often to temperatures in excess of 100 °C. At these high temperatures, tissue dielectric properties change rapidly and, thus, so do the characteristics of energy delivery. Precise knowledge of how tissue dielectric properties change during microwave heating promises to facilitate more accurate simulation of device performance and helps optimize device geometry and energy delivery parameters. In this study, we measured the dielectric properties of liver tissue during high-temperature microwave heating. The resulting data were compiled into either a sigmoidal function of temperature or an integration of the time–temperature curve for both relative permittivity and effective conductivity. Coupled electromagnetic–thermal simulations of heating produced by a single monopole antenna using the new models were then compared to simulations with existing linear and static models, and experimental temperatures in liver tissue. The new sigmoidal temperature-dependent model more accurately predicted experimental temperatures when compared to temperature–time integrated or existing models. The mean percent differences between simulated and experimental temperatures over all times were 4.2% for sigmoidal, 10.1% for temperature–time integration, 27.0% for linear and 32.8% for static models at the antenna input power of 50 W. Correcting for tissue contraction improved agreement for powers up to 75 W. The sigmoidal model also predicted substantial changes in heating pattern due to dehydration. We can conclude from these studies that a sigmoidal model of tissue dielectric properties improves prediction of experimental results. More work is needed to refine and generalize this model. PMID:21791728

On-the-fly Doppler broadening of unresolved resonance region cross sections

DOE PAGES

Walsh, Jonathan A.; Forget, Benoit; Smith, Kord S.; ...

2017-07-29

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampledmore » and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.« less

Determining Experimental Parameters for Thermal-Mechanical Forming Simulation considering Martensite Formation in Austenitic Stainless Steel

NASA Astrophysics Data System (ADS)

Schmid, Philipp; Liewald, Mathias

2011-08-01

The forming behavior of metastable austenitic stainless steel is mainly dominated by the temperature-dependent TRIP effect (transformation induced plasticity). Of course, the high dependency of material properties on the temperature level during forming means the temperature must be considered during the FE analysis. The strain-induced formation of α'-martensite from austenite can be represented by using finite element programs utilizing suitable models such as the Haensel-model. This paper discusses the determination of parameters for a completely thermal-mechanical forming simulation in LS-DYNA based on the material model of Haensel. The measurement of the martensite evolution in non-isothermal tensile tests was performed with metastable austenitic stainless steel EN 1.4301 at different rolling directions between 0° and 90 °. This allows an estimation of the influence of the rolling direction to the martensite formation. Of specific importance is the accuracy of the martensite content measured by magnetic induction methods (Feritscope). The observation of different factors, such as stress dependence of the magnetisation, blank thickness and numerous calibration curves discloses a substantial important influence on the parameter determination for the material models. The parameters obtained for use of Haensel model and temperature-dependent friction coefficients are used to simulate forming process of a real component and to validate its implementation in the commercial code LS-DYNA.

Loading direction-dependent shear behavior at different temperatures of single-layer chiral graphene sheets

NASA Astrophysics Data System (ADS)

Zhao, Yang; Dong, Shuhong; Yu, Peishi; Zhao, Junhua

2018-06-01

The loading direction-dependent shear behavior of single-layer chiral graphene sheets at different temperatures is studied by molecular dynamics (MD) simulations. Our results show that the shear properties (such as shear stress-strain curves, buckling strains, and failure strains) of chiral graphene sheets strongly depend on the loading direction due to the structural asymmetry. The maximum values of both the critical buckling shear strain and the failure strain under positive shear deformation can be around 1.4 times higher than those under negative shear deformation. For a given chiral graphene sheet, both its failure strain and failure stress decrease with increasing temperature. In particular, the amplitude to wavelength ratio of wrinkles for different chiral graphene sheets under shear deformation using present MD simulations agrees well with that from the existing theory. These findings provide physical insights into the origins of the loading direction-dependent shear behavior of chiral graphene sheets and their potential applications in nanodevices.

A dynamic population model to investigate effects of climate and climate-independent factors on the lifecycle of the tick Amblyomma americanum (Acari: Ixodidae)

USGS Publications Warehouse

Ludwig, Antoinette; Ginsberg, Howard; Hickling, Graham J.; Ogden, Nicholas H.

2016-01-01

The lone star tick, Amblyomma americanum, is a disease vector of significance for human and animal health throughout much of the eastern United States. To model the potential effects of climate change on this tick, a better understanding is needed of the relative roles of temperature-dependent and temperature-independent (day-length-dependent behavioral or morphogenetic diapause) processes acting on the tick lifecycle. In this study, we explored the roles of these processes by simulating seasonal activity patterns using models with site-specific temperature and day-length-dependent processes. We first modeled the transitions from engorged larvae to feeding nymphs, engorged nymphs to feeding adults, and engorged adult females to feeding larvae. The simulated seasonal patterns were compared against field observations at three locations in United States. Simulations suggested that 1) during the larva-to-nymph transition, some larvae undergo no diapause while others undergo morphogenetic diapause of engorged larvae; 2) molted adults undergo behavioral diapause during the transition from nymph-to-adult; and 3) there is no diapause during the adult-to-larva transition. A model constructed to simulate the full lifecycle of A. americanum successfully predicted observed tick activity at the three U.S. study locations. Some differences between observed and simulated seasonality patterns were observed, however, identifying the need for research to refine some model parameters. In simulations run using temperature data for Montreal, deterministic die-out of A. americanum populations did not occur, suggesting the possibility that current climate in parts of southern Canada is suitable for survival and reproduction of this tick.

A Dynamic Population Model to Investigate Effects of Climate and Climate-Independent Factors on the Lifecycle of Amblyomma americanum (Acari: Ixodidae).

PubMed

Ludwig, Antoinette; Ginsberg, Howard S; Hickling, Graham J; Ogden, Nicholas H

2016-01-01

The lone star tick, Amblyomma americanum, is a disease vector of significance for human and animal health throughout much of the eastern United States. To model the potential effects of climate change on this tick, a better understanding is needed of the relative roles of temperature-dependent and temperature-independent (day-length-dependent behavioral or morphogenetic diapause) processes acting on the tick lifecycle. In this study, we explored the roles of these processes by simulating seasonal activity patterns using models with site-specific temperature and day-length-dependent processes. We first modeled the transitions from engorged larvae to feeding nymphs, engorged nymphs to feeding adults, and engorged adult females to feeding larvae. The simulated seasonal patterns were compared against field observations at three locations in United States. Simulations suggested that 1) during the larva-to-nymph transition, some larvae undergo no diapause while others undergo morphogenetic diapause of engorged larvae; 2) molted adults undergo behavioral diapause during the transition from nymph-to-adult; and 3) there is no diapause during the adult-to-larva transition. A model constructed to simulate the full lifecycle of A. americanum successfully predicted observed tick activity at the three U.S. study locations. Some differences between observed and simulated seasonality patterns were observed, however, identifying the need for research to refine some model parameters. In simulations run using temperature data for Montreal, deterministic die-out of A. americanum populations did not occur, suggesting the possibility that current climate in parts of southern Canada is suitable for survival and reproduction of this tick. © Crown copyright 2015.

Mechanics of Carbon Nanotubes and their Polymer Composites

NASA Technical Reports Server (NTRS)

Wei, Chenyu; Cho, K. J.; Srivastava, Deepak; Tang, Harry (Technical Monitor)

2002-01-01

Contents include the folloving: carbon nanotube (CNT): structures, application of carbon nanotubes, simulation method, Elastic properties of carbon nanotubes, yield strain of CNT, yielding under tensile stress, yielding: strain-rate and temperature dependence, yield strain under tension, yielding at realistic conditions, nano fibers, polymer CNT composite, force field, density dependency on temperature, diffusion coefficients, young modulus, and conclusions.

Trap density of states in n-channel organic transistors: variable temperature characteristics and band transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cho, Joung-min, E-mail: cho.j.ad@m.titech.ac.jp; Akiyama, Yuto; Kakinuma, Tomoyuki

2013-10-15

We have investigated trap density of states (trap DOS) in n-channel organic field-effect transistors based on N,N ’-bis(cyclohexyl)naphthalene diimide (Cy-NDI) and dimethyldicyanoquinonediimine (DMDCNQI). A new method is proposed to extract trap DOS from the Arrhenius plot of the temperature-dependent transconductance. Double exponential trap DOS are observed, in which Cy-NDI has considerable deep states, by contrast, DMDCNQI has substantial tail states. In addition, numerical simulation of the transistor characteristics has been conducted by assuming an exponential trap distribution and the interface approximation. Temperature dependence of transfer characteristics are well reproduced only using several parameters, and the trap DOS obtained from the simulatedmore » characteristics are in good agreement with the assumed trap DOS, indicating that our analysis is self-consistent. Although the experimentally obtained Meyer-Neldel temperature is related to the trap distribution width, the simulation satisfies the Meyer-Neldel rule only very phenomenologically. The simulation also reveals that the subthreshold swing is not always a good indicator of the total trap amount, because it also largely depends on the trap distribution width. Finally, band transport is explored from the simulation having a small number of traps. A crossing point of the transfer curves and negative activation energy above a certain gate voltage are observed in the simulated characteristics, where the critical V{sub G} above which band transport is realized is determined by the sum of the trapped and free charge states below the conduction band edge.« less

Tungsten-rhenium thin film thermocouples for SiC-based ceramic matrix composites

NASA Astrophysics Data System (ADS)

Tian, Bian; Zhang, Zhongkai; Shi, Peng; Zheng, Chen; Yu, Qiuyue; Jing, Weixuan; Jiang, Zhuangde

2017-01-01

A tungsten-rhenium thin film thermocouple is designed and fabricated, depending on the principle of thermal-electric effect caused by the high temperature. The characteristics of thin film thermocouples in different temperatures are investigated via numerical analysis and analog simulation. The working mechanism and thermo-electric features of the thermocouples are analyzed depending on the simulation results. Then the thin film thermocouples are fabricated and calibrated. The calibration results show that the thin film thermocouples based on the tungsten-rhenium material achieve ideal static characteristics and work well in the practical applications.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under <100> Tensile Loading: A Molecular Dynamics Study

NASA Astrophysics Data System (ADS)

Li, Wei-bing; Li, Kang; Fan, Kan-qi; Zhang, Da-xing; Wang, Wei-dong

2018-04-01

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through <100> tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under <100> tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under <100> Tensile Loading: A Molecular Dynamics Study.

PubMed

Li, Wei-Bing; Li, Kang; Fan, Kang-Qi; Zhang, Da-Xing; Wang, Wei-Dong

2018-04-24

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through <100> tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under <100> tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

Formability analysis of aluminum alloy sheets at elevated temperatures with numerical simulation based on the M-K method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bagheriasl, Reza; Ghavam, Kamyar; Worswick, Michael

2011-05-04

The effect of temperature on formability of aluminum alloy sheet is studied by developing the Forming Limit Diagrams, FLD, for aluminum alloy 3000-series using the Marciniak and Kuczynski technique by numerical simulation. The numerical model is conducted in LS-DYNA and incorporates the Barlat's YLD2000 anisotropic yield function and the temperature dependant Bergstrom hardening law. Three different temperatures; room temperature, 250 deg. C and 300 deg. C, are studied. For each temperature case, various loading conditions are applied to the M-K defect model. The effect of the material anisotropy is considered by varying the defect angle. A simplified failure criterion ismore » used to predict the onset of necking. Minor and major strains are obtained from the simulations and plotted for each temperature level. It is demonstrated that temperature improves the forming limit of aluminum 3000-series alloy sheet.« less

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahms, Rainer N.

2014-12-31

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

Spatial analysis of future East Asian seasonal temperature using two regional climate model simulations

NASA Astrophysics Data System (ADS)

Kim, Yura; Jun, Mikyoung; Min, Seung-Ki; Suh, Myoung-Seok; Kang, Hyun-Suk

2016-05-01

CORDEX-East Asia, a branch of the coordinated regional climate downscaling experiment (CORDEX) initiative, provides high-resolution climate simulations for the domain covering East Asia. This study analyzes temperature data from regional climate models (RCMs) participating in the CORDEX - East Asia region, accounting for the spatial dependence structure of the data. In particular, we assess similarities and dissimilarities of the outputs from two RCMs, HadGEM3-RA and RegCM4, over the region and over time. A Bayesian functional analysis of variance (ANOVA) approach is used to simultaneously model the temperature patterns from the two RCMs for the current and future climate. We exploit nonstationary spatial models to handle the spatial dependence structure of the temperature variable, which depends heavily on latitude and altitude. For a seasonal comparison, we examine changes in the winter temperature in addition to the summer temperature data. We find that the temperature increase projected by RegCM4 tends to be smaller than the projection of HadGEM3-RA for summers, and that the future warming projected by HadGEM3-RA tends to be weaker for winters. Also, the results show that there will be a warming of 1-3°C over the region in 45 years. More specifically, the warming pattern clearly depends on the latitude, with greater temperature increases in higher latitude areas, which implies that warming may be more severe in the northern part of the domain.

Diagnostic and model dependent uncertainty of simulated Tibetan permafrost area

NASA Astrophysics Data System (ADS)

Wang, W.; Rinke, A.; Moore, J. C.; Cui, X.; Ji, D.; Li, Q.; Zhang, N.; Wang, C.; Zhang, S.; Lawrence, D. M.; McGuire, A. D.; Zhang, W.; Delire, C.; Koven, C.; Saito, K.; MacDougall, A.; Burke, E.; Decharme, B.

2015-03-01

We perform a land surface model intercomparison to investigate how the simulation of permafrost area on the Tibetan Plateau (TP) varies between 6 modern stand-alone land surface models (CLM4.5, CoLM, ISBA, JULES, LPJ-GUESS, UVic). We also examine the variability in simulated permafrost area and distribution introduced by 5 different methods of diagnosing permafrost (from modeled monthly ground temperature, mean annual ground and air temperatures, air and surface frost indexes). There is good agreement (99-135 x 104 km2) between the two diagnostic methods based on air temperature which are also consistent with the best current observation-based estimate of actual permafrost area (101 x 104 km2). However the uncertainty (1-128 x 104 km2) using the three methods that require simulation of ground temperature is much greater. Moreover simulated permafrost distribution on TP is generally only fair to poor for these three methods (diagnosis of permafrost from monthly, and mean annual ground temperature, and surface frost index), while permafrost distribution using air temperature based methods is generally good. Model evaluation at field sites highlights specific problems in process simulations likely related to soil texture specification and snow cover. Models are particularly poor at simulating permafrost distribution using definition that soil temperature remains at or below 0°C for 24 consecutive months, which requires reliable simulation of both mean annual ground temperatures and seasonal cycle, and hence is relatively demanding. Although models can produce better permafrost maps using mean annual ground temperature and surface frost index, analysis of simulated soil temperature profiles reveals substantial biases. The current generation of land surface models need to reduce biases in simulated soil temperature profiles before reliable contemporary permafrost maps and predictions of changes in permafrost distribution can be made for the Tibetan Plateau.

Thermophysical properties of liquid Ni around the melting temperature from molecular dynamics simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rozas, R. E.; Department of Physics, University of Bío-Bío, Av. Collao 1202, P.O. Box 5C, Concepción; Demiraǧ, A. D.

Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss themore » validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.« less

Influence of GaAs substrate properties on the congruent evaporation temperature

NASA Astrophysics Data System (ADS)

Spirina, A. A.; Nastovjak, A. G.; Shwartz, N. L.

2018-03-01

High-temperature annealing of GaAs(111)A and GaAs(111)B substrates under Langmuir evaporation conditions was studied using Monte Carlo simulation. The maximal value of the congruent evaporation temperature was estimated. The congruent evaporation temperature was demonstrated to be dependent on the surface orientation and concentration of surface defects.

Effects of temperature and surface orientation on migration behaviours of helium atoms near tungsten surfaces

NASA Astrophysics Data System (ADS)

Wang, Xiaoshuang; Wu, Zhangwen; Hou, Qing

2015-10-01

Molecular dynamics simulations were performed to study the dependence of migration behaviours of single helium atoms near tungsten surfaces on the surface orientation and temperature. For W{100} and W{110} surfaces, He atoms can quickly escape out near the surface without accumulation even at a temperature of 400 K. The behaviours of helium atoms can be well-described by the theory of continuous diffusion of particles in a semi-infinite medium. For a W{111} surface, the situation is complex. Different types of trap mutations occur within the neighbouring region of the W{111} surface. The trap mutations hinder the escape of He atoms, resulting in their accumulation. The probability of a He atom escaping into vacuum from a trap mutation depends on the type of the trap mutation, and the occurrence probabilities of the different types of trap mutations are dependent on the temperature. This finding suggests that the escape rate of He atoms on the W{111} surface does not show a monotonic dependence on temperature. For instance, the escape rate at T = 1500 K is lower than the rate at T = 1100 K. Our results are useful for understanding the structural evolution and He release on tungsten surfaces and for designing models in other simulation methods beyond molecular dynamics.

RF safety assessment of a bilateral four-channel transmit/receive 7 Tesla breast coil: SAR versus tissue temperature limits.

PubMed

Fiedler, Thomas M; Ladd, Mark E; Bitz, Andreas K

2017-01-01

The purpose of this work was to perform an RF safety evaluation for a bilateral four-channel transmit/receive breast coil and to determine the maximum permissible input power for which RF exposure of the subject stays within recommended limits. The safety evaluation was done based on SAR as well as on temperature simulations. In comparison to SAR, temperature is more directly correlated with tissue damage, which allows a more precise safety assessment. The temperature simulations were performed by applying three different blood perfusion models as well as two different ambient temperatures. The goal was to evaluate whether the SAR and temperature distributions correlate inside the human body and whether SAR or temperature is more conservative with respect to the limits specified by the IEC. A simulation model was constructed including coil housing and MR environment. Lumped elements and feed networks were modeled by a network co-simulation. The model was validated by comparison of S-parameters and B 1 + maps obtained in an anatomical phantom. Three numerical body models were generated based on 3 Tesla MRI images to conform to the coil housing. SAR calculations were performed and the maximal permissible input power was calculated based on IEC guidelines. Temperature simulations were performed based on the Pennes bioheat equation with the power absorption from the RF simulations as heat source. The blood perfusion was modeled as constant to reflect impaired patients as well as with a linear and exponential temperature-dependent increase to reflect two possible models for healthy subjects. Two ambient temperatures were considered to account for cooling effects from the environment. The simulation model was validated with a mean deviation of 3% between measurement and simulation results. The highest 10 g-averaged SAR was found in lung and muscle tissue on the right side of the upper torso. The maximum permissible input power was calculated to be 17 W. The temperature simulations showed that temperature maximums do not correlate well with the position of the SAR maximums in all considered cases. The body models with an exponential blood perfusion increase did not exceed the temperature limit when an RF power according to the SAR limit was applied; in this case, a higher input power level by up to 73% would be allowed. The models with a constant or linear perfusion exceeded the limit for the local temperature when the local SAR limit was adhered to and would require a decrease in the input power level by up to 62%. The maximum permissible input power was determined based on SAR simulations with three newly generated body models and compared with results from temperature simulations. While SAR calculations are state-of-the-art and well defined as they are based on more or less well-known material parameters, temperature simulations depend strongly on additional material, environmental and physiological parameters. The simulations demonstrated that more consideration needs be made by the MR community in defining the parameters for temperature simulations in order to apply temperature limits instead of SAR limits in the context of MR RF safety evaluations. © 2016 American Association of Physicists in Medicine.

Temperature dependence of creep compliance of highly cross-linked epoxy: A molecular simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khabaz, Fardin, E-mail: rajesh.khare@ttu.edu; Khare, Ketan S., E-mail: rajesh.khare@ttu.edu; Khare, Rajesh, E-mail: rajesh.khare@ttu.edu

2014-05-15

We have used molecular dynamics (MD) simulations to study the effect of temperature on the creep compliance of neat cross-linked epoxy. Experimental studies of mechanical behavior of cross-linked epoxy in literature commonly report creep compliance values, whereas molecular simulations of these systems have primarily focused on the Young’s modulus. In this work, in order to obtain a more direct comparison between experiments and simulations, atomistically detailed models of the cross-linked epoxy are used to study their creep compliance as a function of temperature using MD simulations. The creep tests are performed by applying a constant tensile stress and monitoring themore » resulting strain in the system. Our results show that simulated values of creep compliance increase with an increase in both time and temperature. We believe that such calculations of the creep compliance, along with the use of time temperature superposition, hold great promise in connecting the molecular insight obtained from molecular simulation at small length- and time-scales with the experimental behavior of such materials. To the best of our knowledge, this work is the first reported effort that investigates the creep compliance behavior of cross-linked epoxy using MD simulations.« less

Temperature-dependent elastic properties of brain tissues measured with the shear wave elastography method.

PubMed

Liu, Yan-Lin; Li, Guo-Yang; He, Ping; Mao, Ze-Qi; Cao, Yanping

2017-01-01

Determining the mechanical properties of brain tissues is essential in such cases as the surgery planning and surgical training using virtual reality based simulators, trauma research and the diagnosis of some diseases that alter the elastic properties of brain tissues. Here, we suggest a protocol to measure the temperature-dependent elastic properties of brain tissues in physiological saline using the shear wave elastography method. Experiments have been conducted on six porcine brains. Our results show that the shear moduli of brain tissues decrease approximately linearly with a slope of -0.041±0.006kPa/°C when the temperature T increases from room temperature (~23°C) to body temperature (~37°C). A case study has been further conducted which shows that the shear moduli are insensitive to the temperature variation when T is in the range of 37 to 43°C and will increase when T is higher than 43°C. With the present experimental setup, temperature-dependent elastic properties of brain tissues can be measured in a simulated physiological environment and a non-destructive manner. Thus the method suggested here offers a unique tool for the mechanical characterization of brain tissues with potential applications in brain biomechanics research. Copyright © 2016 Elsevier Ltd. All rights reserved.

Extreme precipitation response to climate perturbations in an atmospheric mesoscale model

NASA Astrophysics Data System (ADS)

Attema, Jisk J.; Loriaux, Jessica M.; Lenderink, Geert

2014-01-01

Observations of extreme (sub-)hourly precipitation at mid-latitudes show a large dependency on the dew point temperature often close to 14% per degree—2 times the dependency of the specific humidity on dew point temperature which is given by the Clausius-Clapeyron (CC) relation. By simulating a selection of 11 cases over the Netherlands characterized by intense showers, we investigate this behavior in the non-hydrostatic weather prediction model Harmonie at a resolution of 2.5 km. These experiments are repeated using perturbations of the atmospheric profiles of temperature and humidity: (i) using an idealized approach with a 2° warmer (colder) atmosphere assuming constant relative humidity, and (ii) using changes in temperature and humidity derived from a long climate change simulation at 2° global warming. All perturbations have a difference in the local dew point temperature compared to the reference of approximately 2°. Differences are considerable between the cases, with dependencies ranging from almost zero to an increase of 18% per degree rise of the dew point temperature. On average however, we find an increase of extreme precipitation intensity of 11% per degree for the idealized perturbation, and 9% per degree for the climate change perturbation. For the most extreme events these dependencies appear to approach a rate of 11-14% per degree, in closer agreement with the observed relation.

Hierarchical Theoretical Methods for Understanding and Predicting Anisotropic Thermal Transport Release in Rocket Propellant Formulations

DTIC Science & Technology

2016-12-08

mesoscopic models of interfaces and interphases, and microstructure-resolved representative volume element simulations. Atomic simulations were...title and subtitle with volume number and part number, if applicable. On classified documents, enter the title classification in parentheses. 5a...careful prediction of the pressure- volume -temperature equation of state, pressure- and temperature-dependent crystal and liquid thermal and transport

Time- and temperature-dependent migration studies of Irganox 1076 from plastics into foods and food simulants.

PubMed

Beldì, G; Pastorelli, S; Franchini, F; Simoneau, C

2012-01-01

The study provides an exhaustive set of migration data for octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate (Irganox 1076) from low-density polyethylene (LDPE) in several food matrices. Irganox 1076 was used as a model migrant because it represents one of the typical substances used as an antioxidant in food packaging polymers. Kinetic (time-dependent) migration studies of Irganox 1076 were performed for selected foodstuffs chosen with different physical-chemical properties and in relation to the actual European food consumption market. The effect of fat content and of the temperature of storage on the migration from plastic packaging was evaluated. The results show that migration increased with fat content and storage temperature. All data obtained from real foods were also compared with data obtained from simulants tested in the same conditions. In all studied cases, the kinetics in simulants were higher than those in foodstuffs. The work provides data valuable for the extension of the validation of migration model developed on simulants to foodstuffs themselves.

Folding of the 25 residue Abeta(12-36) peptide in TFE/water: temperature-dependent transition from a funneled free-energy landscape to a rugged one.

PubMed

Kamiya, Narutoshi; Mitomo, Daisuke; Shea, Joan-Emma; Higo, Junichi

2007-05-17

The free-energy landscape of the Alzheimer beta-amyloid peptide Abeta(12-36) in a 40% (v/v) 2,2,2-trifluoroethanol (TFE)/water solution was determined by using multicanonical molecular dynamics simulations. Simulations using this enhanced conformational sampling technique were initiated from a random unfolded polypeptide conformation. Our simulations reliably folded the peptide to the experimental NMR structure, which consists of two linked helices. The shape of the free energy landscape for folding was found to be strongly dependent on temperature: Above 325 K, the overall shape was funnel-like, with the bottom of the funnel coinciding exactly with the NMR structure. Below 325 K, on the other hand, the landscape became increasingly rugged, with the emergence of new conformational clusters connected by low free-energy pathways. Finally, our simulations reveal that water and TFE solvate the polypeptide in different ways: The hydrogen bond formation between TFE and Abeta was enhanced with decreasing temperature, while that between water and Abeta was depressed.

Determination of temperature dependence of full matrix material constants of PZT-8 piezoceramics using only one sample.

PubMed

Zhang, Yang; Tang, Liguo; Tian, Hua; Wang, Jiyang; Cao, Wenwu; Zhang, Zhongwu

2017-08-15

Resonant ultrasound spectroscopy (RUS) was used to determine the temperature dependence of full matrix material constants of PZT-8 piezoceramics from room temperature to 100 °C. Property variations from sample to samples can be eliminated by using only one sample, so that data self-consistency can be guaranteed. The RUS measurement system error was estimated to be lower than 2.35%. The obtained full matrix material constants at different temperatures all have excellent self-consistency, which can help accurately predict device performance at high temperatures using finite element simulations.

Temperature Dependence of the Thermal Conductivity of Single Wall Carbon Nanotubes

NASA Technical Reports Server (NTRS)

Osman, Mohamed A.; Srivastava, Deepak

2000-01-01

The thermal conductivity of several single wall carbon nanotubes (CNT) has been calculated over a temperature range of 100-500 K using molecular dynamics simulations with Tersoff-Brenner potential for C-C interactions. In all cases, starting from similar values at 100K, thermal conductivities show a peaking behavior before falling off at higher temperatures. The peak position shifts to higher temperatures for nanotubes of larger diameter, and no significant dependence on the tube chirality is observed. It is shown that this phenomenon is due to onset of Umklapp scattering, which shifts to higher temperatures for nanotubes of larger diameter.

A multi-scale model of dislocation plasticity in α-Fe: Incorporating temperature, strain rate and non-Schmid effects

DOE PAGES

Lim, H.; Hale, L. M.; Zimmerman, J. A.; ...

2015-01-05

In this study, we develop an atomistically informed crystal plasticity finite element (CP-FE) model for body-centered-cubic (BCC) α-Fe that incorporates non-Schmid stress dependent slip with temperature and strain rate effects. Based on recent insights obtained from atomistic simulations, we propose a new constitutive model that combines a generalized non-Schmid yield law with aspects from a line tension (LT) model for describing activation enthalpy required for the motion of dislocation kinks. Atomistic calculations are conducted to quantify the non-Schmid effects while both experimental data and atomistic simulations are used to assess the temperature and strain rate effects. The parameterized constitutive equationmore » is implemented into a BCC CP-FE model to simulate plastic deformation of single and polycrystalline Fe which is compared with experimental data from the literature. This direct comparison demonstrates that the atomistically informed model accurately captures the effects of crystal orientation, temperature and strain rate on the flow behavior of siangle crystal Fe. Furthermore, our proposed CP-FE model exhibits temperature and strain rate dependent flow and yield surfaces in polycrystalline Fe that deviate from conventional CP-FE models based on Schmid's law.« less

Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations.

PubMed

Rai, Neeraj; Maginn, Edward J

2012-01-01

Atomistic Monte Carlo simulations are used to compute vapour-liquid coexistence properties of a homologous series of [C(n)mim][NTf2] ionic liquids, with n = 1, 2, 4, 6. Estimates of the critical temperatures range from 1190 K to 1257 K, with longer cation alkyl chains serving to lower the critical temperature. Other quantities such as critical density, critical pressure, normal boiling point, and accentric factor are determined from the simulations. Vapour pressure curves and the temperature dependence of the enthalpy of vapourisation are computed and found to have a weak dependence on the length of the cation alkyl chain. The ions in the vapour phase are predominately in single ion pairs, although a significant number of ions are found in neutral clusters of larger sizes as temperature is increased. It is found that previous estimates of the critical point obtained from extrapolating experimental surface tension data agree reasonably well with the predictions obtained here, but group contribution methods and primitive models of ionic liquids do not capture many of the trends observed in the present study

Temperature regulates splicing efficiency of the cold-inducible RNA-binding protein gene Cirbp

PubMed Central

Gotic, Ivana; Omidi, Saeed; Fleury-Olela, Fabienne; Molina, Nacho; Naef, Felix; Schibler, Ueli

2016-01-01

In mammals, body temperature fluctuates diurnally around a mean value of 36°C–37°C. Despite the small differences between minimal and maximal values, body temperature rhythms can drive robust cycles in gene expression in cultured cells and, likely, animals. Here we studied the mechanisms responsible for the temperature-dependent expression of cold-inducible RNA-binding protein (CIRBP). In NIH3T3 fibroblasts exposed to simulated mouse body temperature cycles, Cirbp mRNA oscillates about threefold in abundance, as it does in mouse livers. This daily mRNA accumulation cycle is directly controlled by temperature oscillations and does not depend on the cells’ circadian clocks. Here we show that the temperature-dependent accumulation of Cirbp mRNA is controlled primarily by the regulation of splicing efficiency, defined as the fraction of Cirbp pre-mRNA processed into mature mRNA. As revealed by genome-wide “approach to steady-state” kinetics, this post-transcriptional mechanism is widespread in the temperature-dependent control of gene expression. PMID:27633015

Temperature dependence of the hydrated electron's excited-state relaxation. II. Elucidating the relaxation mechanism through ultrafast transient absorption and stimulated emission spectroscopy

NASA Astrophysics Data System (ADS)

Farr, Erik P.; Zho, Chen-Chen; Challa, Jagannadha R.; Schwartz, Benjamin J.

2017-08-01

The structure of the hydrated electron, particularly whether it exists primarily within a cavity or encompasses interior water molecules, has been the subject of much recent debate. In Paper I [C.-C. Zho et al., J. Chem. Phys. 147, 074503 (2017)], we found that mixed quantum/classical simulations with cavity and non-cavity pseudopotentials gave different predictions for the temperature dependence of the rate of the photoexcited hydrated electron's relaxation back to the ground state. In this paper, we measure the ultrafast transient absorption spectroscopy of the photoexcited hydrated electron as a function of temperature to confront the predictions of our simulations. The ultrafast spectroscopy clearly shows faster relaxation dynamics at higher temperatures. In particular, the transient absorption data show a clear excess bleach beyond that of the equilibrium hydrated electron's ground-state absorption that can only be explained by stimulated emission. This stimulated emission component, which is consistent with the experimentally known fluorescence spectrum of the hydrated electron, decreases in both amplitude and lifetime as the temperature is increased. We use a kinetic model to globally fit the temperature-dependent transient absorption data at multiple temperatures ranging from 0 to 45 °C. We find the room-temperature lifetime of the excited-state hydrated electron to be 137 ±40 fs, in close agreement with recent time-resolved photoelectron spectroscopy (TRPES) experiments and in strong support of the "non-adiabatic" picture of the hydrated electron's excited-state relaxation. Moreover, we find that the excited-state lifetime is strongly temperature dependent, changing by slightly more than a factor of two over the 45 °C temperature range explored. This temperature dependence of the lifetime, along with a faster rate of ground-state cooling with increasing bulk temperature, should be directly observable by future TRPES experiments. Our data also suggest that the red side of the hydrated electron's fluorescence spectrum should significantly decrease with increasing temperature. Overall, our results are not consistent with the nearly complete lack of temperature dependence predicted by traditional cavity models of the hydrated electron but instead agree qualitatively and nearly quantitatively with the temperature-dependent structural changes predicted by the non-cavity hydrated electron model.

Experimental measurements and theoretical model of the cryogenic performance of bialkali photocathode and characterization with Monte Carlo simulation

DOE PAGES

Xie, Huamu; Ben-Zvi, Ilan; Rao, Triveni; ...

2016-10-19

High-average-current, high-brightness electron sources have important applications, such as in high-repetition-rate free-electron lasers, or in the electron cooling of hadrons. Bialkali photocathodes are promising high-quantum-efficiency (QE) cathode materials, while superconducting rf (SRF) electron guns offer continuous-mode operation at high acceleration, as is needed for high-brightness electron sources. Thus, we must have a comprehensive understanding of the performance of bialkali photocathode at cryogenic temperatures when they are to be used in SRF guns. To remove the heat produced by the radio-frequency field in these guns, the cathode should be cooled to cryogenic temperatures.We recorded an 80% reduction of the QE uponmore » cooling the K 2CsSb cathode from room temperature down to the temperature of liquid nitrogen in Brookhaven National Laboratory (BNL)’s 704 MHz SRF gun.We conducted several experiments to identify the underlying mechanism in this reduction. The change in the spectral response of the bialkali photocathode, when cooled from room temperature (300 K) to 166 K, suggests that a change in the ionization energy (defined as the energy gap from the top of the valence band to vacuum level) is the main reason for this reduction.We developed an analytical model of the process, based on Spicer’s three-step model. The change in ionization energy, with falling temperature, gives a simplified description of the QE’s temperature dependence.We also developed a 2D Monte Carlo code to simulate photoemission that accounts for the wavelength-dependent photon absorption in the first step, the scattering and diffusion in the second step, and the momentum conservation in the emission step. From this simulation, we established a correlation between ionization energy and reduction in the QE. The simulation yielded results comparable to those from the analytical model. The simulation offers us additional capabilities such as calculation of the intrinsic emittance, the temporal response, and the thickness dependence of the QE for the K 2CsSb photocathode.« less

Experimental measurements and theoretical model of the cryogenic performance of bialkali photocathode and characterization with Monte Carlo simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Huamu; Ben-Zvi, Ilan; Rao, Triveni

High-average-current, high-brightness electron sources have important applications, such as in high-repetition-rate free-electron lasers, or in the electron cooling of hadrons. Bialkali photocathodes are promising high-quantum-efficiency (QE) cathode materials, while superconducting rf (SRF) electron guns offer continuous-mode operation at high acceleration, as is needed for high-brightness electron sources. Thus, we must have a comprehensive understanding of the performance of bialkali photocathode at cryogenic temperatures when they are to be used in SRF guns. To remove the heat produced by the radio-frequency field in these guns, the cathode should be cooled to cryogenic temperatures.We recorded an 80% reduction of the QE uponmore » cooling the K 2CsSb cathode from room temperature down to the temperature of liquid nitrogen in Brookhaven National Laboratory (BNL)’s 704 MHz SRF gun.We conducted several experiments to identify the underlying mechanism in this reduction. The change in the spectral response of the bialkali photocathode, when cooled from room temperature (300 K) to 166 K, suggests that a change in the ionization energy (defined as the energy gap from the top of the valence band to vacuum level) is the main reason for this reduction.We developed an analytical model of the process, based on Spicer’s three-step model. The change in ionization energy, with falling temperature, gives a simplified description of the QE’s temperature dependence.We also developed a 2D Monte Carlo code to simulate photoemission that accounts for the wavelength-dependent photon absorption in the first step, the scattering and diffusion in the second step, and the momentum conservation in the emission step. From this simulation, we established a correlation between ionization energy and reduction in the QE. The simulation yielded results comparable to those from the analytical model. The simulation offers us additional capabilities such as calculation of the intrinsic emittance, the temporal response, and the thickness dependence of the QE for the K 2CsSb photocathode.« less

How a Nanodroplet Diffuses on Smooth Surfaces

NASA Astrophysics Data System (ADS)

Li, Chu; Huang, Jizu; Li, Zhigang

2016-11-01

In this study, we investigate how nanodroplets diffuse on smooth surfaces through molecular dynamics (MD) simulations and theoretical analyses. The simulations results show that the surface diffusion of nanodroplet is different from that of single molecules and solid nanoparticles. The dependence of nanodroplet diffusion coefficient on temperature is surface wettability dependent, which undergoes a transition from linear to nonlinear as the surface wettability is weakened due to the coupling of temperature and surface energy. We also develop a simple relation for the diffusion coefficient by using the contact angle and contact radius of the droplet. It works well for different surface wettabilities and sized nanodroplets, as confirmed by MD simulations. This work was supported by the Research Grants Council of the Hong Kong Special Administrative Region under Grant No. 615312.

Idealized modeling of convective organization with changing sea surface temperatures using multiple equilibria in weak temperature gradient simulations

NASA Astrophysics Data System (ADS)

Sentić, Stipo; Sessions, Sharon L.

2017-06-01

The weak temperature gradient (WTG) approximation is a method of parameterizing the influences of the large scale on local convection in limited domain simulations. WTG simulations exhibit multiple equilibria in precipitation; depending on the initial moisture content, simulations can precipitate or remain dry for otherwise identical boundary conditions. We use a hypothesized analogy between multiple equilibria in precipitation in WTG simulations, and dry and moist regions of organized convection to study tropical convective organization. We find that the range of wind speeds that support multiple equilibria depends on sea surface temperature (SST). Compared to the present SST, low SSTs support a narrower range of multiple equilibria at higher wind speeds. In contrast, high SSTs exhibit a narrower range of multiple equilibria at low wind speeds. This suggests that at high SSTs, organized convection might occur with lower surface forcing. To characterize convection at different SSTs, we analyze the change in relationships between precipitation rate, atmospheric stability, moisture content, and the large-scale transport of moist entropy and moisture with increasing SSTs. We find an increase in large-scale export of moisture and moist entropy from dry simulations with increasing SST, which is consistent with a strengthening of the up-gradient transport of moisture from dry regions to moist regions in organized convection. Furthermore, the changes in diagnostic relationships with SST are consistent with more intense convection in precipitating regions of organized convection for higher SSTs.

Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

NASA Technical Reports Server (NTRS)

Haskins, Justin B.; Thompson, Alexander E.; Lawson, John W.

2016-01-01

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.

Anomalous temperature-dependent heat transport in one-dimensional momentum-conserving systems with soft-type interparticle interaction

NASA Astrophysics Data System (ADS)

Xiong, Daxing

2017-04-01

We numerically investigate the heat transport problem in a one-dimensional momentum-conserving lattice with a soft-type (ST) anharmonic interparticle interaction. It is found that with the increase of the system's temperature, while the introduction of ST anharmonicity softens phonons and decreases their velocities, this type of nonlinearity like its hard type (HT) counterpart, can still not be able to fully damp the longest wavelength phonons. Therefore, a usual anomalous temperature dependence of heat transport with certain scaling properties similarly to those shown in the Fermi-Pasta-Ulam-β -like systems with HT interactions can be seen. Our detailed examination from simulations verifies this temperature-dependent behavior well.

Electronic excitations and their effect on the interionic forces in simulations of radiation damage in metals.

PubMed

Race, C P; Mason, D R; Sutton, A P

2009-03-18

Using time-dependent tight-binding simulations of radiation damage cascades in a model metal we directly investigate the nature of the excitations of a system of quantum mechanical electrons in response to the motion of a set of classical ions. We furthermore investigate the effect of these excitations on the attractive electronic forces between the ions. We find that the electronic excitations are well described by a Fermi-Dirac distribution at some elevated temperature, even in the absence of the direct electron-electron interactions that would be required in order to thermalize a non-equilibrium distribution. We explain this result in terms of the spectrum of characteristic frequencies of the ionic motion. Decomposing the electronic force into four well-defined components within the basis of instantaneous electronic eigenstates, we find that the effect of accumulated excitations in weakening the interionic bonds is mostly (95%) accounted for by a thermal model for the electronic excitations. This result justifies the use of the simplifying assumption of a thermalized electron system in simulations of radiation damage with an electronic temperature dependence and in the development of temperature-dependent classical potentials.

Computer simulation of the relationship between selected properties of laser remelted tool steel surface layer

NASA Astrophysics Data System (ADS)

Bonek, Mirosław; Śliwa, Agata; Mikuła, Jarosław

2016-12-01

Investigations >The language in this paper has been slightly changed. Please check for clarity of thought, and that the meaning is still correct, and amend if necessary.include Finite Element Method simulation model of remelting of PMHSS6-5-3 high-speed steel surface layer using the high power diode laser (HPDL). The Finite Element Method computations were performed using ANSYS software. The scope of FEM simulation was determination of temperature distribution during laser alloying process at various process configurations regarding the laser beam power and method of powder deposition, as pre-coated past or surface with machined grooves. The Finite Element Method simulation was performed on five different 3-dimensional models. The model assumed nonlinear change of thermal conductivity, specific heat and density that were depended on temperature. The heating process was realized as heat flux corresponding to laser beam power of 1.4, 1.7 and 2.1 kW. Latent heat effects are considered during solidification. The molten pool is composed of the same material as the substrate and there is no chemical reaction. The absorptivity of laser energy was dependent on the simulated materials properties and their surface condition. The Finite Element Method simulation allows specifying the heat affected zone and the temperature distribution in the sample as a function of time and thus allows the estimation of the structural changes taking place during laser remelting process. The simulation was applied to determine the shape of molten pool and the penetration depth of remelted surface. Simulated penetration depth and molten pool profile have a good match with the experimental results. The depth values obtained in simulation are very close to experimental data. Regarding the shape of molten pool, the little differences have been noted. The heat flux input considered in simulation is only part of the mechanism for heating; thus, the final shape of solidified molten pool will depend on more variables.

Temperature Effects in Varactors and Multipliers

NASA Technical Reports Server (NTRS)

East, J.; Mehdi, Imran

2001-01-01

Varactor diode multipliers are a critical part of many THz measurement systems. The power and efficiencies of these devices limit the available power for THz sources. Varactor operation is determined by the physics of the varactor device and a careful doping profile design is needed to optimize the performance. Higher doped devices are limited by junction breakdown and lower doped structures are limited by current saturation. Higher doped structures typically have higher efficiencies and lower doped structures typically have higher powers at the same operating frequency and impedance level. However, the device material properties are also a function of the operating temperature. Recent experimental evidence has shown that the power output of a multiplier can be improved by cooling the device. We have used a particle Monte Carlo simulation to investigate the temperature dependent velocity vs. electric field in GaAs. This information was then included in a nonlinear device circuit simulator to predict multiplier performance for various temperatures and device designs. This paper will describe the results of this analysis of temperature dependent multiplier operation.

Optimization of tissue physical parameters for accurate temperature estimation from finite-element simulation of radiofrequency ablation.

PubMed

Subramanian, Swetha; Mast, T Douglas

2015-10-07

Computational finite element models are commonly used for the simulation of radiofrequency ablation (RFA) treatments. However, the accuracy of these simulations is limited by the lack of precise knowledge of tissue parameters. In this technical note, an inverse solver based on the unscented Kalman filter (UKF) is proposed to optimize values for specific heat, thermal conductivity, and electrical conductivity resulting in accurately simulated temperature elevations. A total of 15 RFA treatments were performed on ex vivo bovine liver tissue. For each RFA treatment, 15 finite-element simulations were performed using a set of deterministically chosen tissue parameters to estimate the mean and variance of the resulting tissue ablation. The UKF was implemented as an inverse solver to recover the specific heat, thermal conductivity, and electrical conductivity corresponding to the measured area of the ablated tissue region, as determined from gross tissue histology. These tissue parameters were then employed in the finite element model to simulate the position- and time-dependent tissue temperature. Results show good agreement between simulated and measured temperature.

Simulating soybean canopy temperature as affected by weather variables and soil water potential

NASA Technical Reports Server (NTRS)

Choudhury, B. J.

1982-01-01

Hourly weather data for several clear sky days during summer at Phoenix and Baltimore which covered a wide range of variables were used with a plant atmosphere model to simulate soybean (Glycine max L.) leaf water potential, stomatal resistance and canopy temperature at various soil water potentials. The air and dew point temperatures were found to be the significant weather variables affecting the canopy temperatures. Under identical weather conditions, the model gives a lower canopy temperature for a soybean crop with a higher rooting density. A knowledge of crop rooting density, in addition to air and dew point temperatures is needed in interpreting infrared radiometric observations for soil water status. The observed dependence of stomatal resistance on the vapor pressure deficit and soil water potential is fairly well represented. Analysis of the simulated leaf water potentials indicates overestimation, possibly due to differences in the cultivars.

Sequence- and Temperature-Dependent Properties of Unfolded and Disordered Proteins from Atomistic Simulations.

PubMed

Zerze, Gül H; Best, Robert B; Mittal, Jeetain

2015-11-19

We use all-atom molecular simulation with explicit solvent to study the properties of selected intrinsically disordered proteins and unfolded states of foldable proteins, which include chain dimensions and shape, secondary structure propensity, solvent accessible surface area, and contact formation. We find that the qualitative scaling behavior of the chains matches expectations from theory under ambient conditions. In particular, unfolded globular proteins tend to be more collapsed under the same conditions than charged disordered sequences of the same length. However, inclusion of explicit solvent in addition naturally captures temperature-dependent solvation effects, which results in an initial collapse of the chains as temperature is increased, in qualitative agreement with experiment. There is a universal origin to the collapse, revealed in the change of hydration of individual residues as a function of temperature: namely, that the initial collapse is driven by unfavorable solvation free energy of individual residues, which in turn has a strong temperature dependence. We also observe that in unfolded globular proteins, increased temperature also initially favors formation of native-like (rather than non-native-like) structure. Our results help to establish how sequence encodes the degree of intrinsic disorder or order as well as its response to changes in environmental conditions.

Simulation of the impact of refractive surgery ablative laser pulses with a flying-spot laser beam on intrasurgery corneal temperature.

PubMed

Shraiki, Mario; Arba-Mosquera, Samuel

2011-06-01

To evaluate ablation algorithms and temperature changes in laser refractive surgery. The model (virtual laser system [VLS]) simulates different physical effects of an entire surgical process, simulating the shot-by-shot ablation process based on a modeled beam profile. The model is comprehensive and directly considers applied correction; corneal geometry, including astigmatism; laser beam characteristics; and ablative spot properties. Pulse lists collected from actual treatments were used to simulate the temperature increase during the ablation process. Ablation efficiency reduction in the periphery resulted in a lower peripheral temperature increase. Steep corneas had lesser temperature increases than flat ones. The maximum rise in temperature depends on the spatial density of the ablation pulses. For the same number of ablative pulses, myopic corrections showed the highest temperature increase, followed by myopic astigmatism, mixed astigmatism, phototherapeutic keratectomy (PTK), hyperopic astigmatism, and hyperopic treatments. The proposed model can be used, at relatively low cost, for calibration, verification, and validation of the laser systems used for ablation processes and would directly improve the quality of the results.

Locally adaptive parallel temperature accelerated dynamics method

NASA Astrophysics Data System (ADS)

Shim, Yunsic; Amar, Jacques G.

2010-03-01

The recently-developed temperature-accelerated dynamics (TAD) method [M. Sørensen and A.F. Voter, J. Chem. Phys. 112, 9599 (2000)] along with the more recently developed parallel TAD (parTAD) method [Y. Shim et al, Phys. Rev. B 76, 205439 (2007)] allow one to carry out non-equilibrium simulations over extended time and length scales. The basic idea behind TAD is to speed up transitions by carrying out a high-temperature MD simulation and then use the resulting information to obtain event times at the desired low temperature. In a typical implementation, a fixed high temperature Thigh is used. However, in general one expects that for each configuration there exists an optimal value of Thigh which depends on the particular transition pathways and activation energies for that configuration. Here we present a locally adaptive high-temperature TAD method in which instead of using a fixed Thigh the high temperature is dynamically adjusted in order to maximize simulation efficiency. Preliminary results of the performance obtained from parTAD simulations of Cu/Cu(100) growth using the locally adaptive Thigh method will also be presented.

Numerical Simulations of Non-Newtonian Convection in Ice: Application to Europa

NASA Technical Reports Server (NTRS)

Barr, A. C.; Pappalardo, R. T.

2003-01-01

Numerical simulations of solid state convection in Europa's ice shell have so far been limited to consideration of Newtonian flow laws, where the viscosity of ice is strongly dependent upon temperature, predicting that a stagnant lid should form at the top (10-40%) of a convecting ice shell. Such large thicknesses seem to contradict estimates of the effective elastic thickness of Europa s ice shell during its geologically active period. Recent laboratory experiments characterize the rheology of ice as the sum of contributions from several temperature and strain rate-dependent creep mechanisms. We present the results of numerical simulations of convection within Europa s ice shell using the finite-element model Citcom, applying the non-Newtonian rheology of grain boundry sliding. Our calculations suggest a shallower brittle/ductile transition and larger interior convective velocities compared to Newtonian rheology. The flow field is time-dependent, with small, localized upwellings and downwellings at the thermal boundary layers that have minimal topographic expression at the surface.

Clear-Sky Longwave Irradiance at the Earth's Surface--Evaluation of Climate Models.

NASA Astrophysics Data System (ADS)

Garratt, J. R.

2001-04-01

An evaluation of the clear-sky longwave irradiance at the earth's surface (LI) simulated in climate models and in satellite-based global datasets is presented. Algorithm-based estimates of LI, derived from global observations of column water vapor and surface (or screen air) temperature, serve as proxy `observations.' All datasets capture the broad zonal variation and seasonal behavior in LI, mainly because the behavior in column water vapor and temperature is reproduced well. Over oceans, the dependence of annual and monthly mean irradiance upon sea surface temperature (SST) closely resembles the observed behavior of column water with SST. In particular, the observed hemispheric difference in the summer minus winter column water dependence on SST is found in all models, though with varying seasonal amplitudes. The analogous behavior in the summer minus winter LI is seen in all datasets. Over land, all models have a more highly scattered dependence of LI upon surface temperature compared with the situation over the oceans. This is related to a much weaker dependence of model column water on the screen-air temperature at both monthly and annual timescales, as observed. The ability of climate models to simulate realistic LI fields depends as much on the quality of model water vapor and temperature fields as on the quality of the longwave radiation codes. In a comparison of models with observations, root-mean-square gridpoint differences in mean monthly column water and temperature are 4-6 mm (5-8 mm) and 0.5-2 K (3-4 K), respectively, over large regions of ocean (land), consistent with the intermodel differences in LI of 5-13 W m2 (15-28 W m2).

Temperature- and field-dependent characterization of a conductor on round core cable

NASA Astrophysics Data System (ADS)

Barth, C.; van der Laan, D. C.; Bagrets, N.; Bayer, C. M.; Weiss, K.-P.; Lange, C.

2015-06-01

The conductor on round core (CORC) cable is one of the major high temperature superconductor cable concepts combining scalability, flexibility, mechanical strength, ease of fabrication and high current density; making it a possible candidate as conductor for large, high field magnets. To simulate the boundary conditions of such magnets as well as the temperature dependence of CORC cables a 1.16 m long sample consisting of 15, 4 mm wide SuperPower REBCO tapes was characterized using the ‘FBI’ (force—field—current) superconductor test facility of the Institute for Technical Physics of the Karlsruhe Institute of Technology. In a five step investigation, the CORC cable’s performance was determined at different transverse mechanical loads, magnetic background fields and temperatures as well as its response to swift current changes. In the first step, the sample’s 77 K, self-field current was measured in a liquid nitrogen bath. In the second step, the temperature dependence was measured at self-field condition and compared with extrapolated single tape data. In the third step, the magnetic background field was repeatedly cycled while measuring the current carrying capabilities to determine the impact of transverse Lorentz forces on the CORC cable sample’s performance. In the fourth step, the sample’s current carrying capabilities were measured at different background fields (2-12 T) and surface temperatures (4.2-51.5 K). Through finite element method simulations, the surface temperatures are converted into average sample temperatures and the gained field- and temperature dependence is compared with extrapolated single tape data. In the fifth step, the response of the CORC cable sample to rapid current changes (8.3 kA s-1) was observed with a fast data acquisition system. During these tests, the sample performance remains constant, no degradation is observed. The sample’s measured current carrying capabilities correlate to those of single tapes assuming field- and temperature dependence as published by the manufacturer.

Molecular mechanisms of cryoprotection in aqueous proline: light scattering and molecular dynamics simulations.

PubMed

Troitzsch, R Z; Vass, H; Hossack, W J; Martyna, G J; Crain, J

2008-04-10

Free proline amino acid is a natural cryoprotectant expressed by numerous organisms under low-temperature stress. Previous reports have suggested that complex assemblies underlie its functional properties. We investigate here aqueous proline solutions as a function of temperature using combinations of Raman spectroscopy, Rayleigh-Brillouin light scattering, and molecular dynamics simulations with the view to revealing the molecular origins of the mixtures' functionality as a cryoprotectant. The evolution of the Brillouin frequency shifts and line widths with temperature shows that, above a critical proline concentration, the water-like dynamics is suppressed and viscoelastic behavior emerges: Here, the Landau-Placzek ratio also shows a temperature-independent maximum arising from concentration fluctuations. Molecular dynamics simulations reveal that the water-water correlations in the mixtures depend much more weakly on temperature than does bulk water. By contrast, the water OH Raman bands exhibit strong red-shifts on cooling similar to those seen in ices; however, no evidence of ice lattice phonons is observed in the low-frequency spectrum. We attribute this primarily to enhanced proline-water hydrogen bonding. In general, the picture that emerges is that aqueous proline is a heterogeneous mixture on molecular length scales (characterized by significant concentration fluctuations rather than well-defined aggregates). Simulations reveal that proline also appears to suppress the normal dependence of water structure on temperature and preserves the ambient-temperature correlations even in very cold solutions. The water structure in cold proline solutions therefore appears to be similar to that at a higher effective temperature. This, coupled with the emergence of glassy dynamics offers a molecular explanation for the functional properties of proline as a cryoprotectant without the need to invoke previously proposed complex aggregates.

Modeling deflagration waves out of hot spots

NASA Astrophysics Data System (ADS)

Partom, Yehuda

2017-01-01

It is widely accepted that shock initiation and detonation of heterogeneous explosives comes about by a two-step process known as ignition and growth. In the first step a shock sweeping through an explosive cell (control volume) creates hot spots that become ignition sites. In the second step, deflagration waves (or burn waves) propagate out of those hot spots and transform the reactant in the cell into reaction products. The macroscopic (or average) reaction rate of the reactant in the cell depends on the speed of those deflagration waves and on the average distance between neighboring hot spots. Here we simulate the propagation of deflagration waves out of hot spots on the mesoscale in axial symmetry using a 2D hydrocode, to which we add heat conduction and bulk reaction. The propagation speed of the deflagration waves may depend on both pressure and temperature. It depends on pressure for quasistatic loading near ambient temperature, and on temperature at high temperatures resulting from shock loading. From the simulation we obtain deflagration fronts emanating out of the hot spots. For 8 to 13 GPa shocks, the emanating fronts propagate as deflagration waves to consume the explosive between hot spots. For higher shock levels deflagration waves may interact with the sweeping shock to become detonation waves on the mesoscale. From the simulation results we extract average deflagration wave speeds.

Modeling the irradiance and temperature rependence of photovoltaic modules in PVsyst

DOE PAGES

Sauer, Kenneth J.; Roessler, Thomas; Hansen, Clifford W.

2014-11-10

In order to reliably simulate the energy yield of photovoltaic (PV) systems, it is necessary to have an accurate model of how the PV modules perform with respect to irradiance and cell temperature. Building on previous work that addresses the irradiance dependence, two approaches to fit the temperature dependence of module power in PVsyst have been developed and are applied here to recent multi-irradiance and -temperature data for a standard Yingli Solar PV module type. The results demonstrate that it is possible to match the measured irradiance and temperature dependence of PV modules in PVsyst. As a result, improvements inmore » energy yield prediction using the optimized models relative to the PVsyst standard model are considered significant for decisions about project financing.« less

Temperature and flow measurements on near-freezing aviation fuels in a wing-tank model

NASA Technical Reports Server (NTRS)

Friedman, R.; Stockemer, F. J.

1980-01-01

Freezing behavior, pumpability, and temperature profiles for aviation turbine fuels were measured in a 190-liter tank chilled to simulate internal temperature gradients encountered in commercial airplane wing tanks. When the bulk of the fuel was above the specification freezing point, pumpout of the fuel removed all fuel except a layer adhering to the bottom chilled surfaces, and the unpumpable fraction depended on the fuel temperature near these surfaces. When the bulk of the fuel was at or below the freezing point, pumpout ceased when solids blocked the pump inlet, and the unpumpable fraction depended on the overall average temperature.

Modeling crystal growth from solution with molecular dynamics simulations: approaches to transition rate constants.

PubMed

Reilly, Anthony M; Briesen, Heiko

2012-01-21

The feasibility of using the molecular dynamics (MD) simulation technique to study crystal growth from solution quantitatively, as well as to obtain transition rate constants, has been studied. The dynamics of an interface between a solution of Lennard-Jones particles and the (100) face of an fcc lattice comprised of solute particles have been studied using MD simulations, showing that MD is, in principle, capable of following growth behavior over large supersaturation and temperature ranges. Using transition state theory, and a nearest-neighbor approximation growth and dissolution rate constants have been extracted from equilibrium MD simulations at a variety of temperatures. The temperature dependence of the rates agrees well with the expected transition state theory behavior. © 2012 American Institute of Physics

Validation of scramjet exhaust simulation technique at Mach 6

NASA Technical Reports Server (NTRS)

Hopkins, H. B.; Konopka, W.; Leng, J.

1979-01-01

Current design philosophy for hydrogen-fueled, scramjet-powered hypersonic aircraft results in configurations with strong couplings between the engine plume and vehicle aerodynamics. The experimental verification of the scramjet exhaust simulation is described. The scramjet exhaust was reproduced for the Mach 6 flight condition by the detonation tube simulator. The exhaust flow pressure profiles, and to a large extent the heat transfer rate profiles, were then duplicated by cool gas mixtures of Argon and Freon 13B1 or Freon 12. The results of these experiments indicate that a cool gas simulation of the hot scramjet exhaust is a viable simulation technique except for phenomena which are dependent on the wall temperature relative to flow temperature.

Diagnostic and model dependent uncertainty of simulated Tibetan permafrost area

USGS Publications Warehouse

Wang, A.; Moore, J.C.; Cui, Xingquan; Ji, D.; Li, Q.; Zhang, N.; Wang, C.; Zhang, S.; Lawrence, D.M.; McGuire, A.D.; Zhang, W.; Delire, C.; Koven, C.; Saito, K.; MacDougall, A.; Burke, E.; Decharme, B.

2016-01-01

 We perform a land-surface model intercomparison to investigate how the simulation of permafrost area on the Tibetan Plateau (TP) varies among six modern stand-alone land-surface models (CLM4.5, CoLM, ISBA, JULES, LPJ-GUESS, UVic). We also examine the variability in simulated permafrost area and distribution introduced by five different methods of diagnosing permafrost (from modeled monthly ground temperature, mean annual ground and air temperatures, air and surface frost indexes). There is good agreement (99 to 135  ×  104 km2) between the two diagnostic methods based on air temperature which are also consistent with the observation-based estimate of actual permafrost area (101  × 104 km2). However the uncertainty (1 to 128  ×  104 km2) using the three methods that require simulation of ground temperature is much greater. Moreover simulated permafrost distribution on the TP is generally only fair to poor for these three methods (diagnosis of permafrost from monthly, and mean annual ground temperature, and surface frost index), while permafrost distribution using air-temperature-based methods is generally good. Model evaluation at field sites highlights specific problems in process simulations likely related to soil texture specification, vegetation types and snow cover. Models are particularly poor at simulating permafrost distribution using the definition that soil temperature remains at or below 0 °C for 24 consecutive months, which requires reliable simulation of both mean annual ground temperatures and seasonal cycle, and hence is relatively demanding. Although models can produce better permafrost maps using mean annual ground temperature and surface frost index, analysis of simulated soil temperature profiles reveals substantial biases. The current generation of land-surface models need to reduce biases in simulated soil temperature profiles before reliable contemporary permafrost maps and predictions of changes in future permafrost distribution can be made for the Tibetan Plateau.

Diagnostic and model dependent uncertainty of simulated Tibetan permafrost area

NASA Astrophysics Data System (ADS)

Wang, W.; Rinke, A.; Moore, J. C.; Cui, X.; Ji, D.; Li, Q.; Zhang, N.; Wang, C.; Zhang, S.; Lawrence, D. M.; McGuire, A. D.; Zhang, W.; Delire, C.; Koven, C.; Saito, K.; MacDougall, A.; Burke, E.; Decharme, B.

2016-02-01

We perform a land-surface model intercomparison to investigate how the simulation of permafrost area on the Tibetan Plateau (TP) varies among six modern stand-alone land-surface models (CLM4.5, CoLM, ISBA, JULES, LPJ-GUESS, UVic). We also examine the variability in simulated permafrost area and distribution introduced by five different methods of diagnosing permafrost (from modeled monthly ground temperature, mean annual ground and air temperatures, air and surface frost indexes). There is good agreement (99 to 135 × 104 km2) between the two diagnostic methods based on air temperature which are also consistent with the observation-based estimate of actual permafrost area (101 × 104 km2). However the uncertainty (1 to 128 × 104 km2) using the three methods that require simulation of ground temperature is much greater. Moreover simulated permafrost distribution on the TP is generally only fair to poor for these three methods (diagnosis of permafrost from monthly, and mean annual ground temperature, and surface frost index), while permafrost distribution using air-temperature-based methods is generally good. Model evaluation at field sites highlights specific problems in process simulations likely related to soil texture specification, vegetation types and snow cover. Models are particularly poor at simulating permafrost distribution using the definition that soil temperature remains at or below 0 °C for 24 consecutive months, which requires reliable simulation of both mean annual ground temperatures and seasonal cycle, and hence is relatively demanding. Although models can produce better permafrost maps using mean annual ground temperature and surface frost index, analysis of simulated soil temperature profiles reveals substantial biases. The current generation of land-surface models need to reduce biases in simulated soil temperature profiles before reliable contemporary permafrost maps and predictions of changes in future permafrost distribution can be made for the Tibetan Plateau.

Thermal conductivity of nanocrystalline SiGe alloys using molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Abs da Cruz, Carolina; Katcho, Nebil A.; Mingo, Natalio; Veiga, Roberto G. A.

2013-10-01

We have studied the effect of nanocrystalline microstructure on the thermal conductivity of SiGe alloys using molecular dynamics simulations. Nanograins are modeled using both the coincidence site lattice and the Voronoi tessellation methods, and the thermal conductivity is computed using the Green-Kubo formalism. We analyze the dependence of the thermal conductivity with temperature, grain size L, and misorientation angle. We find a power dependence of L1/4 of the thermal conductivity with the grain size, instead of the linear dependence shown by non-alloyed nanograined systems. This dependence can be derived analytically underlines the important role that disorder scattering plays even when the grains are of the order of a few nm. This is in contrast to non-alloyed systems, where phonon transport is governed mainly by the boundary scattering. The temperature dependence is weak, in agreement with experimental measurements. The effect of angle misorientation is also small, which stresses the main role played by the disorder scattering.

Molecular dynamics studies of InGaN growth on nonpolar (11 2 \\xAF0 ) GaN surfaces

NASA Astrophysics Data System (ADS)

Chu, K.; Gruber, J.; Zhou, X. W.; Jones, R. E.; Lee, S. R.; Tucker, G. J.

2018-01-01

We have performed direct molecular dynamics (MD) simulations of heteroepitaxial vapor deposition of I nxG a1 -xN films on nonpolar (11 2 ¯0 ) wurtzite-GaN surfaces to investigate strain relaxation by misfit-dislocation formation. The simulated growth is conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN substrate. We apply time-and-position-dependent boundary constraints to affect the appropriate environments for the vapor phase, the near-surface solid phase, and the bulklike regions of the growing layer. The simulations employ a newly optimized Stillinger-Weber In-Ga-N system interatomic potential wherein multiple binary and ternary structures are included in the underlying density-functional theory and experimental training sets to improve the treatment of the In-Ga-N related interactions. To examine the effect of growth conditions, we study a matrix of 63 different MD-growth simulations spanning seven I nxG a1 -xN -alloy compositions ranging from x =0.0 to x =0.8 and nine growth temperatures above half the simulated melt temperature. We found a composition dependent temperature range where all kinetically trapped defects were eliminated, leaving only quasiequilibrium misfit and threading dislocations present in the simulated films. Based on the MD results obtained in this temperature range, we observe the formation of interfacial misfit and threading dislocation arrays with morphologies strikingly close to those seen in experiments. In addition, we compare the MD-observed thickness-dependent onset of misfit-dislocation formation to continuum-elasticity-theory models of the critical thickness and find reasonably good agreement. Finally, we use the three-dimensional atomistic details uniquely available in the MD-growth histories to directly observe the nucleation of dislocations at surface pits in the evolving free surface.

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

DOE PAGES

Safi, E.; Valles, G.; Lasa, A.; ...

2017-03-27

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Safi, E.; Valles, G.; Lasa, A.

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this paper, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First,more » we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300–800 K) and impact energy (10–200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. Finally, these findings correlate well with different experiments performed at JET and PISCES-B devices.« less

Multi-scale modelling to relate beryllium surface temperature, deuterium concentration and erosion in fusion reactor environment

NASA Astrophysics Data System (ADS)

Safi, E.; Valles, G.; Lasa, A.; Nordlund, K.

2017-05-01

Beryllium (Be) has been chosen as the plasma-facing material for the main wall of ITER, the next generation fusion reactor. Identifying the key parameters that determine Be erosion under reactor relevant conditions is vital to predict the ITER plasma-facing component lifetime and viability. To date, a certain prediction of Be erosion, focusing on the effect of two such parameters, surface temperature and D surface content, has not been achieved. In this work, we develop the first multi-scale KMC-MD modeling approach for Be to provide a more accurate database for its erosion, as well as investigating parameters that affect erosion. First, we calculate the complex relationship between surface temperature and D concentration precisely by simulating the time evolution of the system using an object kinetic Monte Carlo (OKMC) technique. These simulations provide a D surface concentration profile for any surface temperature and incoming D energy. We then describe how this profile can be implemented as a starting configuration in molecular dynamics (MD) simulations. We finally use MD simulations to investigate the effect of temperature (300-800 K) and impact energy (10-200 eV) on the erosion of Be due to D plasma irradiations. The results reveal a strong dependency of the D surface content on temperature. Increasing the surface temperature leads to a lower D concentration at the surface, because of the tendency of D atoms to avoid being accommodated in a vacancy, and de-trapping from impurity sites diffuse fast toward bulk. At the next step, total and molecular Be erosion yields due to D irradiations are analyzed using MD simulations. The results show a strong dependency of erosion yields on surface temperature and incoming ion energy. The total Be erosion yield increases with temperature for impact energies up to 100 eV. However, increasing temperature and impact energy results in a lower fraction of Be atoms being sputtered as BeD molecules due to the lower D surface concentrations at higher temperatures. These findings correlate well with different experiments performed at JET and PISCES-B devices.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Valles, G.; Martin-Bragado, I.; Nordlund, K.

Recently, tungsten has been found to form a highly underdense nanostructured morphology (“W fuzz”) when bombarded by an intense flux of He ions, but only in the temperature window 900–2000 K. Furthermore, using object kinetic Monte Carlo simulations (pseudo-3D simulations) parameterized from first principles, we show that this temperature dependence can be understood based on He and point defect clustering, cluster growth, and detrapping reactions. At low temperatures (<900 K), fuzz does not grow because almost all He is trapped in very small He-vacancy clusters. At high temperatures (>2300 K), all He is detrapped from clusters, preventing the formation ofmore » the large clusters that lead to fuzz growth in the intermediate temperature range.« less

Size and Temperature Dependence of Electron Transfer between CdSe Quantum Dots and a TiO 2 Nanobelt

DOE PAGES

Tafen, De Nyago; Prezhdo, Oleg V.

2015-02-24

Understanding charge transfer reactions between quantum dots (QD) and metal oxides is fundamental for improving photocatalytic, photovoltaic and electronic devices. The complexity of these processes makes it difficult to find an optimum QD size with rapid charge injection and low recombination. We combine time-domain density functional theory with nonadiabatic molecular dynamics to investigate the size and temperature dependence of the experimentally studied electron transfer and charge recombination at CdSe QD-TiO 2 nanobelt (NB) interfaces. The electron injection rate shows strong dependence on the QD size, increasing for small QDs. The rate exhibits Arrhenius temperature dependence, with the activation energy ofmore » the order of millielectronvolts. The charge recombination process occurs due to coupling of the electronic subsystem to vibrational modes of the TiO 2 NB. Inelastic electron-phonon scattering happens on a picosecond time scale, with strong dependence on the QD size. Our simulations demonstrate that the electron-hole recombination rate decreases significantly as the QD size increases, in excellent agreement with experiments. The temperature dependence of the charge recombination rates can be successfully modeled within the framework of the Marcus theory through optimization of the electronic coupling and the reorganization energy. Our simulations indicate that by varying the QD size, one can modulate the photoinduced charge separation and charge recombination, fundamental aspects of the design principles for high efficiency devices.« less

Time dependency of temperature of a laser-irradiated infrared target pixel as a low-pass filter

NASA Technical Reports Server (NTRS)

Scholl, Marija S.; Scholl, James W.

1990-01-01

The thermal response of a surface layer of a pixel on an infrared target simulator is discussed. This pixel is maintained at a constant temperature by a rapidly scanning laser beam. An analytical model has been developed to describe the exact temperature dependence of a pixel as a function of time for different pixel refresh rates. The top layer of the pixel surface that generates the gray-body radiation shows the temperature dependence on time that is characteristic of a low-pass filter. The experimental results agree with the analytical predictions. The application of a pulsed laser beam to a noncontact, nondestructive diagnostic technique of surface characterization for the presence of microdefects is discussed.

Evaluation of manometric temperature measurement, a process analytical technology tool for freeze-drying: part I, product temperature measurement.

PubMed

Tang, Xiaolin; Nail, Steven L; Pikal, Michael J

2006-02-10

This study examines the factors that may cause systematic errors in the manometric temperature measurement (MTM) procedure used to evaluate product temperature during primary drying. MTM was conducted during primary drying using different vial loads, and the MTM product temperatures were compared with temperatures directly measured by thermocouples. To clarify the impact of freeze-drying load on MTM product temperature, simulation of the MTM vapor pressure rise was performed, and the results were compared with the experimental results. The effect of product temperature heterogeneity in MTM product temperature determination was investigated by comparing the MTM product temperatures with directly measured thermocouple product temperatures in systems differing in temperature heterogeneity. Both the simulated and experimental results showed that at least 50 vials (5 mL) were needed to give sufficiently rapid pressure rise during the MTM data collection period (25 seconds) in the freeze dryer, to allow accurate determination of the product temperature. The product temperature is location dependent, with higher temperature for vials on the edge of the array and lower temperature for the vials in the center of the array. The product temperature heterogeneity is also dependent upon the freeze-drying conditions. In product temperature heterogeneous systems, MTM measures a temperature close to the coldest product temperature, even if only a small fraction of the samples have the coldest product temperature. The MTM method is valid even at very low product temperature (-45 degrees C).

Evaluation of manometric temperature measurement, a process analytical technology tool for freeze-drying: Part I, product temperature measurement.

PubMed

Tang, Xiaolin; Nail, Steven L; Pikal, Michael J

2006-03-01

This study examines the factors that may cause systematic errors in the manometric temperature measurement (MTM) procedure used to evaluate product temperature during primary drying. MTM was conducted during primary drying using different vial loads, and the MTM product temperatures were compared with temperatures directly measured by thermocouples. To clarify the impact of freeze-drying load on MTM product temperatures, simulation of the MTM vapor pressure rise was performed, and the results were compared with the experimental results. The effect of product temperature heterogeneity in MTM product temperature determination was investigated by comparing the MTM product temperatures with directly measured thermocouple product temperatures in systems differing in temperature heterogeneity. Both the simulated and experimental results showed that at least 50 vials (5 mL) were needed to give sufficiently rapid pressure rise during the MTM data collection period (25 seconds) in the freeze dryer, to allow accurate determination of the product temperature. The product temperature is location dependent, with higher temperature for vials on the edge of the array and lower temperature for the vials in the center of the array. The product temperature heterogeneity is also dependent upon the freeze-drying conditions. In product temperature heterogeneous systems, MTM measures a temperature close to the coldest product temperature, even, if only a small fraction of the samples have the coldest product temperature. The MTM method is valid even at very low product temperature (-45°C).

Temperature effect on pyrene as a polarity probe for supercritical fluid and liquid solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, H.H.; McGuffin, V.L.

1994-05-01

The effect of temperature on the fluorescence spectrum of pyrene in supercritical and liquid carbon dioxide and liquid organic solvents is systematically studied. The Py parameter (intensity ratio of vibronic bands 1 and 3) is found to increase with the density of supercritical carbon dioxide in the range from 0.54 to 0.75 g/cm{sup 3}. This observation is consistent with the fact that dispersion forces which represent the major interaction between pyrene and carbon dioxide, depend inversely on the sixth power of distance. However, the Py parameter of both supercritical and liquid carbon dioxide is also found to decrease with temperaturemore » at constant density, which is not consistent with expectations for dispersion forces. Carbon dioxide, which is generally regarded as a nonpopular solvent, shows a temperature effect comparable to that for polar liquid solvents. The origin of this temperature effect is examined in this study by computer simulation using both semispherical molecular orbital and molecular mechanic methods. On the basis of these simulations, a strong electrostatic attraction arises between pyrene and carbon dioxide which is similiar in magnitude to that with polar solvents. The temperature dependence of the Py parameter can be qualitatively explained by these simulation results. 45 refs., 15 fig., 5 tab.« less

Suitability of temperature sum models to simulate the flowering period of birches on regional scale as basis for realistic predictions of the allergenic potential of atmospheric pollen loads

NASA Astrophysics Data System (ADS)

Biernath, Christian; Hauck, Julia; Klein, Christian; Thieme, Christoph; Heinlein, Florian; Priesack, Eckart

2014-05-01

Persons susceptible to allergenic pollen grains need to apply suppressive pharmacy before the occurrence of the first allergy symptoms. Patient targeted medication could be improved if forecasts of the allergenic potential of pollen (biochemical composition of the pollen grain) and the onset, duration, and end of the pollen season are precise on regional scale. In plant tissue the biochemical composition may change within hours due to the resource availability for plant growth and plant internal nutrient re-mobilization. As these processes highly depend on both, the environmental conditions and the development stage of a plant, precise simulations of the onset and duration of the flowering period are crucial to determine the allergenic potential of tissues and pollen. Here, dynamic plant models that consider the dependence of the chemical composition of tissue on the development stage of the plant embedded in process-based ecosystem models seem promising tools; however, today dynamic plant growth is widely ignored in simulations of atmospheric pollen loads. In this study we raise the question whether frequently applied temperature sum models (TSM) could precisely simulate the plant development stages in case of birches on regional scale. These TSM integrate average temperatures above a base temperature below which no further plant development is assumed. In this study, we therefore tested the ability of TSM to simulate the flowering period of birches on more than 100 sites in Bavaria, Germany over a period of three years (2010-2012). Our simulations indicate that the often applied base temperatures between 2.3°C and 3.5°C for the integration of daily or hourly average temperatures, respectively, in Europe are too high to adequately simulate the onset of birch flowering in Bavaria where a base temperature of 1°C seems more convenient. A more regional calibration of the models to sub-regions in Bavaria with comparable climatic conditions could further improve the simulation results if compared to simulations using a model that was adjusted to only one representative location in Bavaria. Our simulation results suggest that birch phenology needs to be modelled on a more regional scale to derive precise predictions of the flowering period. Some weak simulation results are suspected to be due to the high genetic diversity of birches and their high adaptive potential to a wide range of environmental conditions which indeed is a characteristic for many pioneer species. The high adaptive potential could be an explanation why authors who calibrate their models to other climatic regions observe better simulation results using higher base temperatures. However, our simulations indicate that the simulation results may be biased if the base temperatures are assumed constant for one species and transferred to larger or smaller scales, to other regions with different climatic conditions, or when applied to extrapolate birch pollen seasons to future climate conditions.

Thermal gradients for the stabilization of a single domain wall in magnetic nanowires.

PubMed

Mejía-López, J; Velásquez, E A; Mazo-Zuluaga, J; Altbir, D

2018-08-24

By means of Monte Carlo simulations we studied field driven nucleation and propagation of transverse domain walls (DWs) in magnetic nanowires subjected to temperature gradients. Simulations identified the existence of critical thermal gradients that allow the existence of reversal processes driven by a single DW. Critical thermal gradients depend on external parameters such as temperature, magnetic field and wire length, and can be experimentally obtained through the measurement of the mean velocity of the magnetization reversal as a function of the temperature gradient. Our results show that temperature gradients provide a high degree of control over DW propagation, which is of great importance for technological applications.

Numerical simulation of one-dimensional heat transfer in composite bodies with phase change. M.S. Thesis, 1980 Final Report; [wing deicing pads

NASA Technical Reports Server (NTRS)

Dewitt, K. J.; Baliga, G.

1982-01-01

A numerical simulation was developed to investigate the one dimensional heat transfer occurring in a system composed of a layered aircraft blade having an ice deposit on its surface. The finite difference representation of the heat conduction equations was done using the Crank-Nicolson implicit finite difference formulation. The simulation considers uniform or time dependent heat sources, from heaters which can be either point sources or of finite thickness. For the ice water phase change, a numerical method which approximates the latent heat effect by a large heat capacity over a small temperature interval was applied. The simulation describes the temperature profiles within the various layers of the de-icer pad, as well as the movement of the ice water interface. The simulation could also be used to predict the one dimensional temperature profiles in any composite slab having different boundary conditions.

Studies of concentration and temperature dependences of precipitation kinetics in iron-copper alloys using kinetic Monte Carlo and stochastic statistical simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khromov, K. Yu.; Vaks, V. G., E-mail: vaks@mbslab.kiae.ru; Zhuravlev, I. A.

2013-02-15

The previously developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also made using an improved version of the previously suggested stochastic statistical method (SSM). The results obtained enable us to make a number of general conclusions about the dependences of the decomposition kinetics in Fe-Cu alloys on x and T. We also show that the SSM usually describes the precipitation kinetics in good agreement with the KMCM, and using the SSM in conjunction withmore » the KMCM allows extending the KMC simulations to the longer evolution times. The results of simulations seem to agree with available experimental data for Fe-Cu alloys within statistical errors of simulations and the scatter of experimental results. Comparison of simulation results with experiments for some multicomponent Fe-Cu-based alloys allows making certain conclusions about the influence of alloying elements in these alloys on the precipitation kinetics at different stages of evolution.« less

Numerical simulation of transient temperature profiles for canned apple puree in semi-rigid aluminum based packaging during pasteurization.

PubMed

Shafiekhani, Soraya; Zamindar, Nafiseh; Hojatoleslami, Mohammad; Toghraie, Davood

2016-06-01

Pasteurization of canned apple puree was simulated for a 3-D geometry in a semi-rigid aluminum based container which was heated from all sides at 378 K. The computational fluid dynamics code Ansys Fluent 14.0 was used and the governing equations for energy, momentum, and continuity were computed using a finite volume method. The food model was assumed to have temperature-dependent properties. To validate the simulation, the apple puree was pasteurized in a water cascading retort. The effect of the mesh structures was studied for the temperature profiles during thermal processing. The experimental temperature in the slowest heating zone in the container was compared with the temperature predicted by the model and the difference was not significant. The study also investigated the impact of head space (water-vapor) on heat transfer.

Study on temperature distribution effect on internal charging by computer simulation

NASA Astrophysics Data System (ADS)

Yi, Zhong

2016-07-01

Internal charging (or deep dielectric charging) is a great threaten to spacecraft. Dielectric conductivity is an important parameter for internal charging and it is sensitive to temperature. Considering the exposed dielectric outside a spacecraft may experience a relatively large temperature range, temperature effect can't be ignored in internal charging assessment. We can see some reporters on techniques of computer simulation of internal charging, but the temperature effect has not been taken into accounts. In this paper, we realize the internal charging simulation with consideration of temperature distribution inside the dielectric. Geant4 is used for charge transportation, and a numerical method is proposed for solving the current reservation equation. The conductivity dependences on temperature, radiation dose rate and intense electric field are considered. Compared to the case of uniform temperature, the internal charging with temperature distribution is more complicated. Results show that temperature distribution can cause electric field distortion within the dielectric. This distortion refers to locally considerable enlargement of electric field. It usually corresponds to the peak electric field which is critical for dielectric breakdown judgment. The peak electric field can emerge inside the dielectric, or appear on the boundary. This improvement of internal charging simulation is beneficial for the assessment of internal charging under multiple factors.

Synergy of inelastic and elastic energy loss. Temperature effects and electronic stopping power dependence

DOE PAGES

Zarkadoula, Eva; Xue, Haizhou; Zhang, Yanwen; ...

2015-06-16

A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO 3 systems with pre-existing disorder. We find temperature dependence of the ion track size. In addition, we find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.

The temperature dependence of optical properties of tungsten in the visible and near-infrared domains: an experimental and theoretical study

NASA Astrophysics Data System (ADS)

Minissale, Marco; Pardanaud, Cedric; Bisson, Régis; Gallais, Laurent

2017-11-01

The knowledge of optical properties of tungsten at high temperatures is of crucial importance in fields such as nuclear fusion and aerospace applications. The optical properties of tungsten are well known at room temperature, but little has been done at temperatures between 300 K and 1000 K in the visible and near-infrared domains. Here, we investigate the temperature dependence of tungsten reflectivity from the ambient to high temperatures (<1000 K) in the 500-1050 nm spectral range, a region where interband transitions make a strong contribution. Experimental measurements, performed via a spectroscopic system coupled with laser remote heating, show that tungsten’s reflectivity increases with temperature and wavelength. We have described these dependences through a Fresnel and two Lorentz-Drude models. The Fresnel model accurately reproduces the experimental curve at a given temperature, but it is able to simulate the temperature dependency of reflectivity only thanks to an ad hoc choice of temperature formulae for the refractive indexes. Thus, a less empirical approach, based on Lorentz-Drude models, is preferred to describe the interaction of light and charge carriers in the solid. The first Lorentz-Drude model, which includes a temperature dependency on intraband transitions, fits experimental results only qualitatively. The second Lorentz-Drude model includes in addition a temperature dependency on interband transitions. It is able to reproduce the experimental results quantitatively, highlighting a non-trivial dependence of interband transitions as a function of temperature. Eventually, we use these temperature dependent Lorentz-Drude models to evaluate the total emissivity of tungsten from 300 K to 3500 K, and we compare our experimental and theoretical findings with previous results.

Temperature-sensitive junction transformations for mid-wavelength HgCdTe photovoltaic infrared detector arrays by laser beam induced current microscope

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qiu, Weicheng; National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083; Hu, Weida, E-mail: wdhu@mail.sitp.ac.cn

2014-11-10

In this paper, we report on the disappearance of the photosensitive area extension effect and the unusual temperature dependence of junction transformation for mid-wavelength, n-on-p HgCdTe photovoltaic infrared detector arrays. The n-type region is formed by B{sup +} ion implantation on Hg-vacancy-doped p-type HgCdTe. Junction transformations under different temperatures are visually captured by a laser beam induced current microscope. A physical model of temperature dependence on junction transformation is proposed and demonstrated by using numerical simulations. It is shown that Hg-interstitial diffusion and temperature activated defects jointly lead to the p-n junction transformation dependence on temperature, and the weaker mixedmore » conduction compared with long-wavelength HgCdTe photodiode contributes to the disappearance of the photosensitive area extension effect in mid-wavelength HgCdTe infrared detector arrays.« less

Improved two-temperature model including electron density of states effects for Au during femtosecond laser pulses

NASA Astrophysics Data System (ADS)

Fang, Ranran; Wei, Hua; Li, Zhihua; Zhang, Duanming

2012-01-01

The electron temperature dependences of the electron-phonon coupling factor and electron heat capacity based on the electron density of states are investigated for precious metal Au under femtosecond laser irradiation. The thermal excitation of d band electrons is found to result in large deviations from the commonly used approximations of linear temperature dependence of the electron heat capacity, and the constant electron-phonon coupling factor. Results of the simulations performed with the two-temperature model demonstrate that the electron-phonon relaxation time becomes short for high fluence laser for Au. The satisfactory agreement between our numerical results and experimental data of threshold fluence indicates that the electron temperature dependence of the thermophysical parameters accounting for the thermal excitation of d band electrons should not be neglected under the condition that electron temperature is higher than 10 4 K.

Interaction and dynamics of (alkylamide + electrolyte) deep eutectics: Dependence on alkyl chain-length, temperature, and anion identity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guchhait, Biswajit; Das, Suman; Daschakraborty, Snehasis

Here we investigate the solute-medium interaction and solute-centered dynamics in (RCONH{sub 2} + LiX) deep eutectics (DEs) via carrying out time-resolved fluorescence measurements and all-atom molecular dynamics simulations at various temperatures. Alkylamides (RCONH{sub 2}) considered are acetamide (CH{sub 3}CONH{sub 2}), propionamide (CH{sub 3}CH{sub 2}CONH{sub 2}), and butyramide (CH{sub 3}CH{sub 2}CH{sub 2}CONH{sub 2}); the electrolytes (LiX) are lithium perchlorate (LiClO{sub 4}), lithium bromide (LiBr), and lithium nitrate (LiNO{sub 3}). Differential scanning calorimetric measurements reveal glass transition temperatures (T{sub g}) of these DEs are ∼195 K and show a very weak dependence on alkyl chain-length and electrolyte identity. Time-resolved and steady statemore » fluorescence measurements with these DEs have been carried out at six-to-nine different temperatures that are ∼100–150 K above their individual T{sub g}s. Four different solute probes providing a good spread of fluorescence lifetimes have been employed in steady state measurements, revealing strong excitation wavelength dependence of probe fluorescence emission peak frequencies. Extent of this dependence, which shows sensitivity to anion identity, has been found to increase with increase of amide chain-length and decrease of probe lifetime. Time-resolved measurements reveal strong fractional power dependence of average rates for solute solvation and rotation with fraction power being relatively smaller (stronger viscosity decoupling) for DEs containing longer amide and larger (weaker decoupling) for DEs containing perchlorate anion. Representative all-atom molecular dynamics simulations of (CH{sub 3}CONH{sub 2} + LiX) DEs at different temperatures reveal strongly stretched exponential relaxation of wavevector dependent acetamide self dynamic structure factor with time constants dependent both on ion identity and temperature, providing justification for explaining the fluorescence results in terms of temporal heterogeneity and amide clustering in these multi-component melts.« less

Coupled Simulation of Thermomagnetic Energy Generation Based on NiMnGa Heusler Alloy Films

NASA Astrophysics Data System (ADS)

Kohl, Manfred; Gueltig, Marcel; Wendler, Frank

2018-03-01

This paper presents a simulation model for the coupled dynamic properties of thermomagnetic generators based on magnetic shape memory alloy (MSMA) films. MSMA thermomagnetic generators exploit the large abrupt temperature-induced change of magnetization at the first- or second-order magnetic transition as well as the short heat transfer times due to the large surface-to-volume ratio of films. These properties allow for resonant self-actuation of freely movable MSMA cantilever devices showing thermomagnetic duty cycles in the order of 10 ms duration, which matches with the period of oscillatory motion. We present a numerical analysis of the energy conversion processes to understand the effect of design parameters on efficiency and power output. A lumped element model is chosen to describe the time dependence of MSMA cantilever deflection and of temperature profiles as well as the magnitude and phase dependency of magnetization change. The simulation model quantitatively describes experimentally observed oscillatory motion and resulting power output in the order of 100 mW cm-3. Furthermore, it predicts a power output of 490 mW cm-3 for advanced film materials with temperature-dependent change of magnetization Δ M/Δ T of 4 A m2 (kg K)-1, which challenges state-of-the-art thermoelectric devices.

Coupled Simulation of Thermomagnetic Energy Generation Based on NiMnGa Heusler Alloy Films

NASA Astrophysics Data System (ADS)

Kohl, Manfred; Gueltig, Marcel; Wendler, Frank

2018-01-01

This paper presents a simulation model for the coupled dynamic properties of thermomagnetic generators based on magnetic shape memory alloy (MSMA) films. MSMA thermomagnetic generators exploit the large abrupt temperature-induced change of magnetization at the first- or second-order magnetic transition as well as the short heat transfer times due to the large surface-to-volume ratio of films. These properties allow for resonant self-actuation of freely movable MSMA cantilever devices showing thermomagnetic duty cycles in the order of 10 ms duration, which matches with the period of oscillatory motion. We present a numerical analysis of the energy conversion processes to understand the effect of design parameters on efficiency and power output. A lumped element model is chosen to describe the time dependence of MSMA cantilever deflection and of temperature profiles as well as the magnitude and phase dependency of magnetization change. The simulation model quantitatively describes experimentally observed oscillatory motion and resulting power output in the order of 100 mW cm-3. Furthermore, it predicts a power output of 490 mW cm-3 for advanced film materials with temperature-dependent change of magnetization ΔM/ΔT of 4 A m2 (kg K)-1, which challenges state-of-the-art thermoelectric devices.

A modelling study of the inter-diffusion layer formation in U-Mo/Al dispersion fuel plates at high power

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye, B.; Hofman, G. L.; Leenaers, A.

Post irradiation examinations of full-size U-Mo/Al dispersion fuel plates fabricated with ZrN- or Sicoated U-Mo particles revealed that the reaction rate of irradiation-induced U-Mo-Al inter-diffusion, an important microstructural change impacting the performance of this type of fuel, is temperature and fission-rate dependent. In order to simulate the U-Mo/Al inter-diffusion layer (IL) growth behavior in full-size dispersion fuel plates, the existing IL growth correlation was modified with a temperaturedependent multiplication factor that transits around a threshold fission rate. In-pile irradiation data from four tests in the BR2 reactors, including FUTURE, E-FUTURE, SELEMIUM, and SELEMIUM-1a, were utilized to determine and validate themore » updated IL growth correlation. Irradiation behavior of the plates was simulated with the DART-2D computational code. The general agreement between the calculated and measured fuel meat swelling and constituent volume fractions as a function of fission density demonstrated the plausibility of the updated IL growth correlation. The simulation results also suggested the temperature dependence of the IL growth rate, similar to the temperature dependence of the intermixing rate in ion-irradiated bi-layer systems.« less

Molecular Simulation Studies of Covalently and Ionically Grafted Nanoparticles

NASA Astrophysics Data System (ADS)

Hong, Bingbing

Solvent-free covalently- or ionically-grafted nanoparticles (CGNs and IGNs) are a new class of organic-inorganic hybrid composite materials exhibiting fluid-like behaviors around room temperature. With similar structures to prior systems, e.g. nanocomposites, neutral or charged colloids, ionic liquids, etc, CGNs and IGNs inherit the functionality of inorganic nanopariticles, the facile processibility of polymers, as well as conductivity and nonvolatility from their constituent materials. In spite of the extensive prior experimental research having covered synthesis and measurements of thermal and dynamic properties, little progress in understanding of these new materials at the molecular level has been achieved, because of the lack of simulation work in this new area. Atomistic and coarse-grained molecular dynamics simulations have been performed in this thesis to investigate the thermodynamics, structure, and dynamics of these systems and to seek predictive methods predictable for their properties. Starting from poly(ethylene oxide) oligomers (PEO) melts, we established atomistic models based on united-atom representations of methylene. The Green-Kubo and Einstein-Helfand formulas were used to calculate the transport properties. The simulations generate densities, viscosities, diffusivities, in good agreement with experimental data. The chain-length dependence of the transport properties suggests that neither Rouse nor reptation models are applicable in the short-chain regime investigated. Coupled with thermodynamic integration methods, the models give good predictions of pressure-composition-density relations for CO 2 + PEO oligomers. Water effects on the Henry's constant of CO 2 in PEO have also been investigated. The dependence of the calculated Henry's constants on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. CGNs are modeled by the inclusion of solid-sphere nanoparticles into the atomistic oligomers. The calculated viscosities from Green-Kubo relationships and temperature extrapolation are of the same order of magnitude as experimental values, but show a smaller activation energy relative to real CGNs systems. Grafted systems have higher viscosities, smaller diffusion coefficients, and slower chain dynamics than the ungrafted counterparts - nanocomposites - at high temperatures. At lower temperatures, grafted systems exhibit faster dynamics for both nanoparticles and chains relative to ungrafted systems, because of lower aggregation of nanoparticles and enhanced correlations between nanoparticles and chains. This agrees with the experimental observation that the new materials have liquid-like behavior in the absence of a solvent. To lower the simulated temperatures into the experimental range, we established a coarse-grained CGNs model by matching structural distribution functions to atomistic simulation data. In contrast with linear polymer systems, for which coarse-graining always accelerate dynamics, coarse-graining of grafted nanoparticles can either accelerate or slowdown the core motions, depending on the length of the grafted chains. This can be qualitatively predicted by a simple transition-state theory. Similar atomistic models to CGNs were developed for IGNs, with ammonium counterions described by an explicit-hydrogen way; these were in turn compared with "generic" coarse-grained IGNs. The elimination of chemical details in the coarse-grained models does not bring in qualitative changes to the radial distribution functions and diffusion of atomistic IGNs, but saves considerable simulation resources and make simulations near room temperatures affordable. The chain counterions in both atomistic and coarse-grained models are mobile, moving from site to site and from nanoparticle to nanoparticle. At the same temperature and the same core volume fractions, the nanoparticle diffusivities in coarse-grained IGNs are slower by a factor ten than the cores of CGNs. The coarse-grained IGNs models are later used to investigate the system dynamics through analysis of the dependence on temperature and structural parameters of the transport properties (self-diffusion coefficients, viscosities and conductivities). Further, migration kinetics of oligomeric counterions is analyzed in a manner analogous to unimer exchange between micellar aggregates. The counterion migrations follow the "double-core" mechanism and are kinetically controlled by neighboring-core collisions. (Abstract shortened by UMI.)

Boundary conditions for gas flow problems from anisotropic scattering kernels

NASA Astrophysics Data System (ADS)

To, Quy-Dong; Vu, Van-Huyen; Lauriat, Guy; Léonard, Céline

2015-10-01

The paper presents an interface model for gas flowing through a channel constituted of anisotropic wall surfaces. Using anisotropic scattering kernels and Chapman Enskog phase density, the boundary conditions (BCs) for velocity, temperature, and discontinuities including velocity slip and temperature jump at the wall are obtained. Two scattering kernels, Dadzie and Méolans (DM) kernel, and generalized anisotropic Cercignani-Lampis (ACL) are examined in the present paper, yielding simple BCs at the wall fluid interface. With these two kernels, we rigorously recover the analytical expression for orientation dependent slip shown in our previous works [Pham et al., Phys. Rev. E 86, 051201 (2012) and To et al., J. Heat Transfer 137, 091002 (2015)] which is in good agreement with molecular dynamics simulation results. More important, our models include both thermal transpiration effect and new equations for the temperature jump. While the same expression depending on the two tangential accommodation coefficients is obtained for slip velocity, the DM and ACL temperature equations are significantly different. The derived BC equations associated with these two kernels are of interest for the gas simulations since they are able to capture the direction dependent slip behavior of anisotropic interfaces.

A modelling study of the inter-diffusion layer formation in U-Mo/Al dispersion fuel plates at high power

NASA Astrophysics Data System (ADS)

Ye, B.; Hofman, G. L.; Leenaers, A.; Bergeron, A.; Kuzminov, V.; Van den Berghe, S.; Kim, Y. S.; Wallin, H.

2018-02-01

Post irradiation examinations of full-size U-Mo/Al dispersion fuel plates fabricated with ZrN- or Si- coated U-Mo particles revealed that the reaction rate of irradiation-induced U-Mo-Al inter-diffusion, an important microstructural change impacting the performance of this type of fuel, transited at a threshold temperature/fission rate. The existing inter-diffusion layer (IL) growth correlation, which does not describe the transition behavior of IL growth, was modified by applying a temperature-dependent multiplication factor that transits around a threshold fission rate. In-pile irradiation data from four tests in the BR2 reactors, including FUTURE, E-FUTURE, SELEMIUM, and SELEMIUM-1a, were utilized to determine and validate the updated IL growth correlation. Irradiation behavior of the plates was simulated with the DART-2D computational code. The general agreement between the calculated and measured fuel meat swelling and constituent volume fractions as a function of fission density demonstrated the plausibility of the updated IL growth correlation. The simulation results also suggested the temperature dependence of the IL growth rate, similar to the temperature dependence of the inter-mixing rate in ion-irradiated bi-layer systems.

A one-dimensional free energy surface does not account for two-probe folding kinetics of protein alpha(3)D.

PubMed

Liu, Feng; Dumont, Charles; Zhu, Yongjin; DeGrado, William F; Gai, Feng; Gruebele, Martin

2009-02-14

We present fluorescence-detected measurements of the temperature-jump relaxation kinetics of the designed three-helix bundle protein alpha(3)D taken under solvent conditions identical to previous infrared-detected kinetics. The fluorescence-detected rate is similar to the IR-detected rate only at the lowest temperature where we could measure it (326 K). The fluorescence-detected rate decreases by a factor of 3 over the 326-344 K temperature range, whereas the IR-detected rate remains nearly constant over the same range. To investigate this probe dependence, we tested an extensive set of physically reasonable one-dimensional (1D) free energy surfaces by Langevin dynamics simulation. The simulations included coordinate- and temperature-dependent roughness, diffusion coefficients, and IR/fluorescence spectroscopic signatures. None of these can reproduce the IR and fluorescence data simultaneously, forcing us to the conclusion that a 1D free energy surface cannot accurately describe the folding of alpha(3)D. This supports the hypothesis that alpha(3)D has a multidimensional free energy surface conducive to downhill folding at 326 K, and that it is already an incipient downhill folder with probe-dependent kinetics near its melting point.

Imaging electron wave functions inside open quantum rings.

PubMed

Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S

2007-09-28

Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).

Potential of energy harvesting in barium titanate based laminates from room temperature to cryogenic/high temperatures: measurements and linking phase field and finite element simulations

NASA Astrophysics Data System (ADS)

Narita, Fumio; Fox, Marina; Mori, Kotaro; Takeuchi, Hiroki; Kobayashi, Takuya; Omote, Kenji

2017-11-01

This paper studies the energy harvesting characteristics of piezoelectric laminates consisting of barium titanate (BaTiO3) and copper (Cu) from room temperature to cryogenic/high temperatures both experimentally and numerically. First, the output voltages of the piezoelectric BaTiO3/Cu laminates were measured from room temperature to a cryogenic temperature (77 K). The output power was evaluated for various values of load resistance. The results showed that the maximum output power density is approximately 2240 nW cm-3. The output voltages of the BaTiO3/Cu laminates were also measured from room temperature to a higher temperature (333 K). To discuss the output voltages of the BaTiO3/Cu laminates due to temperature changes, phase field and finite element simulations were combined. A phase field model for grain growth was used to generate grain structures. The phase field model was then employed for BaTiO3 polycrystals, coupled with the time-dependent Ginzburg-Landau theory and the oxygen vacancies diffusion, to calculate the temperature-dependent piezoelectric coefficient and permittivity. Using these properties, the output voltages of the BaTiO3/Cu laminates from room temperature to both 77 K and 333 K were analyzed by three dimensional finite element methods, and the results are presented for several grain sizes and oxygen vacancy densities. It was found that electricity in the BaTiO3 ceramic layer is generated not only through the piezoelectric effect caused by a thermally induced bending stress but also by the temperature dependence of the BaTiO3 piezoelectric coefficient and permittivity.

Kinetic Network Study of the Diversity and Temperature Dependence of Trp-Cage Folding Pathways: Combining Transition Path Theory with Stochastic Simulations

PubMed Central

Zheng, Weihua; Gallicchio, Emilio; Deng, Nanjie; Andrec, Michael; Levy, Ronald M.

2011-01-01

We present a new approach to study a multitude of folding pathways and different folding mechanisms for the 20-residue mini-protein Trp-Cage using the combined power of replica exchange molecular dynamics (REMD) simulations for conformational sampling, Transition Path Theory (TPT) for constructing folding pathways and stochastic simulations for sampling the pathways in a high dimensional structure space. REMD simulations of Trp-Cage with 16 replicas at temperatures between 270K and 566K are carried out with an all-atom force field (OPLSAA) and an implicit solvent model (AGBNP). The conformations sampled from all temperatures are collected. They form a discretized state space that can be used to model the folding process. The equilibrium population for each state at a target temperature can be calculated using the Weighted-Histogram-Analysis Method (WHAM). By connecting states with similar structures and creating edges satisfying detailed balance conditions, we construct a kinetic network that preserves the equilibrium population distribution of the state space. After defining the folded and unfolded macrostates, committor probabilities (Pfold) are calculated by solving a set of linear equations for each node in the network and pathways are extracted together with their fluxes using the TPT algorithm. By clustering the pathways into folding “tubes”, a more physically meaningful picture of the diversity of folding routes emerges. Stochastic simulations are carried out on the network and a procedure is developed to project sampled trajectories onto the folding tubes. The fluxes through the folding tubes calculated from the stochastic trajectories are in good agreement with the corresponding values obtained from the TPT analysis. The temperature dependence of the ensemble of Trp-Cage folding pathways is investigated. Above the folding temperature, a large number of diverse folding pathways with comparable fluxes flood the energy landscape. At low temperature, however, the folding transition is dominated by only a few localized pathways. PMID:21254767

Kinetic network study of the diversity and temperature dependence of Trp-Cage folding pathways: combining transition path theory with stochastic simulations.

PubMed

Zheng, Weihua; Gallicchio, Emilio; Deng, Nanjie; Andrec, Michael; Levy, Ronald M

2011-02-17

We present a new approach to study a multitude of folding pathways and different folding mechanisms for the 20-residue mini-protein Trp-Cage using the combined power of replica exchange molecular dynamics (REMD) simulations for conformational sampling, transition path theory (TPT) for constructing folding pathways, and stochastic simulations for sampling the pathways in a high dimensional structure space. REMD simulations of Trp-Cage with 16 replicas at temperatures between 270 and 566 K are carried out with an all-atom force field (OPLSAA) and an implicit solvent model (AGBNP). The conformations sampled from all temperatures are collected. They form a discretized state space that can be used to model the folding process. The equilibrium population for each state at a target temperature can be calculated using the weighted-histogram-analysis method (WHAM). By connecting states with similar structures and creating edges satisfying detailed balance conditions, we construct a kinetic network that preserves the equilibrium population distribution of the state space. After defining the folded and unfolded macrostates, committor probabilities (P(fold)) are calculated by solving a set of linear equations for each node in the network and pathways are extracted together with their fluxes using the TPT algorithm. By clustering the pathways into folding "tubes", a more physically meaningful picture of the diversity of folding routes emerges. Stochastic simulations are carried out on the network, and a procedure is developed to project sampled trajectories onto the folding tubes. The fluxes through the folding tubes calculated from the stochastic trajectories are in good agreement with the corresponding values obtained from the TPT analysis. The temperature dependence of the ensemble of Trp-Cage folding pathways is investigated. Above the folding temperature, a large number of diverse folding pathways with comparable fluxes flood the energy landscape. At low temperature, however, the folding transition is dominated by only a few localized pathways.

The performance of a reduced-order adaptive controller when used in multi-antenna hyperthermia treatments with nonlinear temperature-dependent perfusion.

PubMed

Cheng, Kung-Shan; Yuan, Yu; Li, Zhen; Stauffer, Paul R; Maccarini, Paolo; Joines, William T; Dewhirst, Mark W; Das, Shiva K

2009-04-07

In large multi-antenna systems, adaptive controllers can aid in steering the heat focus toward the tumor. However, the large number of sources can greatly increase the steering time. Additionally, controller performance can be degraded due to changes in tissue perfusion which vary non-linearly with temperature, as well as with time and spatial position. The current work investigates whether a reduced-order controller with the assumption of piecewise constant perfusion is robust to temperature-dependent perfusion and achieves steering in a shorter time than required by a full-order controller. The reduced-order controller assumes that the optimal heating setting lies in a subspace spanned by the best heating vectors (virtual sources) of an initial, approximate, patient model. An initial, approximate, reduced-order model is iteratively updated by the controller, using feedback thermal images, until convergence of the heat focus to the tumor. Numerical tests were conducted in a patient model with a right lower leg sarcoma, heated in a 10-antenna cylindrical mini-annual phased array applicator operating at 150 MHz. A half-Gaussian model was used to simulate temperature-dependent perfusion. Simulated magnetic resonance temperature images were used as feedback at each iteration step. Robustness was validated for the controller, starting from four approximate initial models: (1) a 'standard' constant perfusion lower leg model ('standard' implies a model that exactly models the patient with the exception that perfusion is considered constant, i.e., not temperature dependent), (2) a model with electrical and thermal tissue properties varied from 50% higher to 50% lower than the standard model, (3) a simplified constant perfusion pure-muscle lower leg model with +/-50% deviated properties and (4) a standard model with the tumor position in the leg shifted by 1.5 cm. Convergence to the desired focus of heating in the tumor was achieved for all four simulated models. The controller accomplished satisfactory therapeutic outcomes: approximately 80% of the tumor was heated to temperatures 43 degrees C and approximately 93% was maintained at temperatures <41 degrees C. Compared to the controller without model reduction, a approximately 9-25 fold reduction in convergence time was accomplished using approximately 2-3 orthonormal virtual sources. In the situations tested, the controller was robust to the presence of temperature-dependent perfusion. The results of this work can help to lay the foundation for real-time thermal control of multi-antenna hyperthermia systems in clinical situations where perfusion can change rapidly with temperature.

Position and mode dependent optical detection back-action in cantilever beam resonators

NASA Astrophysics Data System (ADS)

Larsen, T.; Schmid, S.; Dohn, S.; Sader, J. E.; Boisen, A.; Villanueva, L. G.

2017-03-01

Optical detection back-action in cantilever resonant or static detection presents a challenge when striving for state-of-the-art performance. The origin and possible routes for minimizing optical back-action have received little attention in literature. Here, we investigate the position and mode dependent optical back-action on cantilever beam resonators. A high power heating laser (100 µW) is scanned across a silicon nitride cantilever while its effect on the first three resonance modes is detected via a low-power readout laser (1 µW) positioned at the cantilever tip. We find that the measured effect of back-action is not only dependent on position but also the shape of the resonance mode. Relevant silicon nitride material parameters are extracted by fitting finite element (FE) simulations to the temperature-dependent frequency response of the first three modes. In a second round of simulations, using the extracted parameters, we successfully fit the FEM results with the measured mode and position dependent back-action. From the simulations, we can conclude that the observed frequency tuning is due to temperature induced changes in stress. Effects of changes in material properties and dimensions are negligible. Finally, different routes for minimizing the effect of this optical detection back-action are described, allowing further improvements of cantilever-based sensing in general.

Computational Investigation of In-Flight Temperature in Shaped Charge Jets and Explosively Formed Penetrators

NASA Astrophysics Data System (ADS)

Sable, Peter; Helminiak, Nathaniel; Harstad, Eric; Gullerud, Arne; Hollenshead, Jeromy; Hertel, Eugene; Sandia National Laboratories Collaboration; Marquette University Collaboration

2017-06-01

With the increasing use of hydrocodes in modeling and system design, experimental benchmarking of software has never been more important. While this has been a large area of focus since the inception of computational design, comparisons with temperature data are sparse due to experimental limitations. A novel temperature measurement technique, magnetic diffusion analysis, has enabled the acquisition of in-flight temperature measurements of hyper velocity projectiles. Using this, an AC-14 bare shaped charge and an LX-14 EFP, both with copper linings, were simulated using CTH to benchmark temperature against experimental results. Particular attention was given to the slug temperature profiles after separation, and the effect of varying equation-of-state and strength models. Simulations are in agreement with experimental, attaining better than 2% error between observed shaped charge temperatures. This varied notably depending on the strength model used. Similar observations were made simulating the EFP case, with a minimum 4% deviation. Jet structures compare well with radiographic images and are consistent with ALEGRA simulations previously conducted. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Exploring the protein folding free energy landscape: coupling replica exchange method with P3ME/RESPA algorithm.

PubMed

Zhou, Ruhong

2004-05-01

A highly parallel replica exchange method (REM) that couples with a newly developed molecular dynamics algorithm particle-particle particle-mesh Ewald (P3ME)/RESPA has been proposed for efficient sampling of protein folding free energy landscape. The algorithm is then applied to two separate protein systems, beta-hairpin and a designed protein Trp-cage. The all-atom OPLSAA force field with an explicit solvent model is used for both protein folding simulations. Up to 64 replicas of solvated protein systems are simulated in parallel over a wide range of temperatures. The combined trajectories in temperature and configurational space allow a replica to overcome free energy barriers present at low temperatures. These large scale simulations reveal detailed results on folding mechanisms, intermediate state structures, thermodynamic properties and the temperature dependences for both protein systems.

Accelerating the Convergence of Replica Exchange Simulations Using Gibbs Sampling and Adaptive Temperature Sets

DOE PAGES

Vogel, Thomas; Perez, Danny

2015-08-28

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, themore » method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.« less

Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

DOE PAGES

Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.

2016-10-17

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformationmore » and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. As a result, a temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.« less

Modeling contamination migration on the Chandra X-Ray Observatory

NASA Technical Reports Server (NTRS)

O'Dell, Stephen L.; Swartz, Douglas A.; Anderson, Scot K.; Chen, Kenny C.; Giordano, Rino J.; Knollenberg, Perry J.; Morris, Peter A.; Plucinsky, Paul P.; Tice, Neil W.; Tran, Hien

2005-01-01

During its first 5 years of operation, the cold (-60 C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), on board the Chandra X-ray Observatory, has accumulated a contaminating layer that attenuates the low-energy x rays. To assist in assessing the likelihood of successfully baking off the contaminant, members of the Chandra Team developed contamination-migration simulation software. The simulation follows deposition onto and (temperature-dependent) vaporization from surfaces comprising a geometrical model of the Observatory. A separate thermal analysis, augmented by on-board temperature monitoring, provides temperatures for each surface of the same geometrical model. This paper describes the physical basis for the simulations, the methodologies, and the predicted migration of the contaminant for various bake-out scenarios and assumptions.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): time-resolved fluorescence measurements and all-atom molecular dynamics simulations.

PubMed

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in

2015-01-21

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probemore » solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.« less

Images of turbulent, absorbing-emitting atmospheres and their application to windshear detection

NASA Astrophysics Data System (ADS)

Watt, David W.; Philbrick, Daniel A.

1991-03-01

The simulation of images generated by thermally-radiating, optically- thick turbulent media are discussed and the time-dependent evolution of these images is modeled. This characteristics of these images are particularly applicable to the atmosphere in the 13-15 mm band and their behavior may have application in detecting aviation hazards. The image is generated by volumetric thermal emission by atmospheric constituents within the field-of-view of the detector. The structure of the turbulent temperature field and the attenuating properties of the atmosphere interact with the field-of-view's geometry to produce a localized region which dominates the optical flow of the image. The simulations discussed in this paper model the time-dependent behavior of images generated by atmospheric flows viewed from an airborne platform. The images ar modelled by (1) generating a random field of temperature fluctuations have the proper spatial structure, (2) adding these fluctuation to the baseline temperature field of the atmospheric event, (3) accumulating the image on the detector from radiation emitted in the imaging volume, (4) allowing the individual radiating points within the imaging volume to move with the local velocity, (5) recalculating the thermal field and generating a new image. This approach was used to simulate the images generated by the temperature and velocity fields of a windshear. The simulation generated pais of images separated by a small time interval. These image paris were analyzed by image cross-correlation. The displacement of the cross-correlation peak was used to infer the velocity at the localized region. The localized region was found to depend weakly on the shape of the velocity profile. Prediction of the localized region, the effects of imaging from a moving platform, alternative image analysis schemes, and possible application to aviation hazards are discussed.

Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Das, Anuradha; Das, Suman; Biswas, Ranjit

2015-01-01

Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH3CONH2) and urea (NH2CONH2) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH3CONH2 + (1 - f)NH2CONH2] have been studied in a temperature range of 328-353 K which is ˜120-145 K above the measured glass transition temperatures (˜207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (˜70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α2) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

Temperature-dependent spectral linewidths of terahertz Bloch oscillations in biased semiconductor superlattices

NASA Astrophysics Data System (ADS)

Unuma, Takeya; Matsuda, Aleph

2018-04-01

We investigate temperature-dependent spectral linewidths of Bloch oscillations in biased semiconductor superlattices experimentally and theoretically. The spectral linewidth in a GaAs-based superlattice determined by terahertz emission spectroscopy becomes larger gradually as temperature increases from 80 to 320 K. This behavior can be quantitatively reproduced by a microscopic theory of the spectral linewidth that has been extended to treat the phonon scattering and interface roughness scattering of electrons on a Wannier-Stark ladder. A detailed comparison between the terahertz measurements and theoretical simulations reveals that the LO phonon absorption process governs the increase in the spectral linewidth with increasing temperature.

Extraction of temperature dependent electrical resistivity and thermal conductivity from silicon microwires self-heated to melting temperature

NASA Astrophysics Data System (ADS)

Bakan, Gokhan; Adnane, Lhacene; Gokirmak, Ali; Silva, Helena

2012-09-01

Temperature-dependent electrical resistivity, ρ(T), and thermal conductivity, k(T), of nanocrystalline silicon microwires self-heated to melt are extracted by matching simulated current-voltage (I-V) characteristics to experimental I-V characteristics. Electrical resistivity is extracted from highly doped p-type wires on silicon dioxide in which the heat losses are predominantly to the substrate and the self-heating depends mainly on ρ(T) of the wires. The extracted ρ(T) decreases from 11.8 mΩ cm at room-temperature to 5.2 mΩ cm at 1690 K, in reasonable agreement with the values measured up to ˜650 K. Electrical resistivity and thermal conductivity are extracted from suspended highly doped n-type silicon wires in which the heat losses are predominantly through the wires. In this case, measured ρ(T) (decreasing from 20.5 mΩ cm at room temperature to 12 mΩ cm at 620 K) is used to extract ρ(T) at higher temperatures (decreasing to 1 mΩ cm at 1690 K) and k(T) (decreasing from 30 W m-1 K-1 at room temperature to 20 W m-1 K-1 at 1690 K). The method is tested by using the extracted parameters to model wires with different dimensions. The experimental and simulated I-V curves for these wires show good agreement up to high voltage and temperature levels. This technique allows extraction of the electrical resistivity and thermal conductivity up to very high temperatures from self-heated microstructures.

Thermo-Mechanical Calculations of Hybrid Rotary Friction Welding at Equal Diameter Copper Bars and Effects of Essential Parameters on Dependent Special Variables

NASA Astrophysics Data System (ADS)

Parsa, M. H.; Davari, H.; Hadian, A. M.; Ahmadabadi, M. Nili

2007-05-01

Hybrid Rotary Friction Welding is a modified type of common rotary friction welding processes. In this welding method parameters such as pressure, angular velocity and time of welding control temperature, stress, strain and their variations. These dependent factors play an important rule in defining optimum process parameters combinations in order to improve the design and manufacturing of welding machines and quality of welded parts. Thermo-mechanical simulation of friction welding has been carried out and it has been shown that, simulation is an important tool for prediction of generated heat and strain at the weld interface and can be used for prediction of microstructure and evaluation of quality of welds. For simulation of Hybrid Rotary Friction Welding, a commercial finite element program has been used and the effects of pressure and rotary velocity of rotary part on temperature and strain variations have been investigated.

Length and temperature dependence of the mechanical properties of finite-size carbyne

NASA Astrophysics Data System (ADS)

Yang, Xueming; Huang, Yanhui; Cao, Bingyang; To, Albert C.

2017-09-01

Carbyne is an ideal one-dimensional conductor and the thinnest interconnection in an ultimate nano-device and it requires an understanding of the mechanical properties that affect device performance and reliability. Here, we report the mechanical properties of finite-size carbyne, obtained by a molecular dynamics simulation study based on the adaptive intermolecular reactive empirical bond order potential. To avoid confusion in assigning the effective cross-sectional area of carbyne, the value of the effective cross-sectional area of carbyne (4.148 Å2) was deduced via experiment and adopted in our study. Ends-constraints effects on the ultimate stress (maximum force) of the carbyne chains are investigated, revealing that the molecular dynamics simulation results agree very well with the experimental results. The ultimate strength, Young's Modulus and maximum strain of carbyne are rather sensitive to the temperature and all decrease with the temperature. Opposite tendencies of the length dependence of the overall ultimate strength and maximum strain of carbyne at room temperature and very low temperature have been found, and analyses show that this originates in the ends effect of carbyne.

Effective Thermal Conductivity of Graphite Materials with Cracks

NASA Astrophysics Data System (ADS)

Pestchaanyi, S. E.; Landman, I. S.

The dependence of effective thermal diffusivity on temperature caused by volumetric cracks is modelled for macroscopic graphite samples using the three-dimensional thermomechanics code Pegasus-3D. At high off-normal heat loads typical of the divertor armour, thermostress due to the anisotropy of graphite grains is much larger than that due to the temperature gradient. Numerical simulation demonstrated that the volumetric crack density both in fine grain graphites and in the CFC matrix depends mainly on the local sample temperature, not on the temperature gradient. This allows to define an effective thermal diffusivity for graphite with cracks. The results obtained are used to explain intense cracking and particle release from carbon based materials under electron beam heat load. Decrease of graphite thermal diffusivity with increase of the crack density explains particle release mechanism in the experiments with CFC where a clear energy threshold for the onset of particle release has been observed in J. Linke et al. Fusion Eng. Design, in press, Bazyler et al., these proceedings. Surface temperature measurement is necessary to calibrate the Pegasus-3D code for simulation of ITER divertor armour brittle destruction.

Using the Ab Initio Molecular Dynamics Method for Simulating the Peculiarities in the Temperature Dependence of Liquid Bismuth Properties

NASA Astrophysics Data System (ADS)

Yuryev, A. A.; Gelchinski, B. R.; Vatolin, N. A.

2018-03-01

The specific features pertinent to the temperature dependence of the electronic and atomic properties of liquid bismuth that have been observed in experiments are investigated according to the ab initio molecular dynamics method using the SIESTA open software package. The density of electronic states, the radial distribution function of atoms, and the self-diffusion coefficient are calculated for the temperature range from the melting point equal to 545 K to 1500 K. The calculated data are in good agreement with the experimental data. It is found that the position of the first peak in the radial distribution function of atoms and the self-diffusion coefficient are characterized by a nonmonotonic dependence under the conditions of superheating by approximately 150 K above the melting temperature. In the authors' opinion, this dependence feature is attributed to a change in the liquid short-range order structure.

Dynamics and Solubility of He and CO 2 in Brine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ho, Tuan Anh; Tenney, Craig M.

2016-09-01

Molecular dynamics simulation was implemented using LAMMPS simulation package (1) to study the diffusivity of He 3 and CO 2 in NaCl aqueous solution. To simulate at infinite dilute gas concentration, we placed one He 3 or CO 2 molecule in an initial simulation box of 24x24x33Å 3 containing 512 water molecules and a certain number of NaCl molecules depending on the concentration. Initial configuration was set up by placing water, NaCl, and gas molecules into different regions in the simulation box. Calculating diffusion coefficient for one He or CO 2 molecule consistently yields poor results. To overcome this, formore » each simulation at specific conditions (i.e., temperature, pressure, and NaCl concentration), we conducted 50 simulations initiated from 50 different configurations. These configurations are obtained by performing the simulation starting from the initial configuration mentioned above in the NVE ensemble (i.e., constant number of particles, volume, and energy). for 100,000 time steps and collecting one configuration every 2,000 times step. The output temperature of this simulation is about 500K. The collected configurations were then equilibrated for 2ns in the NPT ensemble (i.e., constant number of particles, pressure, and temperature) followed by 9ns simulations in the NVT ensemble (i.e., constant number of particles, volume, and temperature). The time step is 1fs for all simulations.« less

Dependence of average inter-particle distance upon the temperature of neutrals in dusty plasma crystals

NASA Astrophysics Data System (ADS)

Nikolaev, V. S.; Timofeev, A. V.

2018-01-01

It is often suggested that inter-particle distance in stable dusty plasma structures decreases with cooling as a square root of neutral gas temperature. Deviations from this dependence (up to the increase at cryogenic temperatures) found in the experimental results for the pressures range 0.1-8.0 mbar and for the currents range 0.1-1.0 mA are given. Inter-particle distance dependences on the charge of particles, parameter of the trap and the screening length in surrounding plasma are obtained for different conditions from molecular dynamics simulations. They are well approximated by power functions in the mentioned range of parameters. It is found that under certain assumptions thermophoretical force is responsible for inter-particle distance increase at cryogenic temperatures.

Hydrophobicity within the three-dimensional Mercedes-Benz model: potential of mean force.

PubMed

Dias, Cristiano L; Hynninen, Teemu; Ala-Nissila, Tapio; Foster, Adam S; Karttunen, Mikko

2011-02-14

We use the three-dimensional Mercedes-Benz model for water and Monte Carlo simulations to study the structure and thermodynamics of the hydrophobic interaction. Radial distribution functions are used to classify different cases of the interaction, namely, contact configurations, solvent separated configurations, and desolvation configurations. The temperature dependence of these cases is shown to be in qualitative agreement with atomistic models of water. In particular, while the energy for the formation of contact configurations is favored by entropy, its strengthening with increasing temperature is accounted for by enthalpy. This is consistent with our simulated heat capacity. An important feature of the model is that it can be used to account for well-converged thermodynamics quantities, e.g., the heat capacity of transfer. Microscopic mechanisms for the temperature dependence of the hydrophobic interaction are discussed at the molecular level based on the conceptual simplicity of the model.

Hydrophobicity within the three-dimensional Mercedes-Benz model: Potential of mean force

NASA Astrophysics Data System (ADS)

Dias, Cristiano L.; Hynninen, Teemu; Ala-Nissila, Tapio; Foster, Adam S.; Karttunen, Mikko

2011-02-01

We use the three-dimensional Mercedes-Benz model for water and Monte Carlo simulations to study the structure and thermodynamics of the hydrophobic interaction. Radial distribution functions are used to classify different cases of the interaction, namely, contact configurations, solvent separated configurations, and desolvation configurations. The temperature dependence of these cases is shown to be in qualitative agreement with atomistic models of water. In particular, while the energy for the formation of contact configurations is favored by entropy, its strengthening with increasing temperature is accounted for by enthalpy. This is consistent with our simulated heat capacity. An important feature of the model is that it can be used to account for well-converged thermodynamics quantities, e.g., the heat capacity of transfer. Microscopic mechanisms for the temperature dependence of the hydrophobic interaction are discussed at the molecular level based on the conceptual simplicity of the model.

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Modelling the influence of elevation and snow regime on winter stream temperature in the rain-on-snow zone

NASA Astrophysics Data System (ADS)

Leach, J.; Moore, D.

2015-12-01

Winter stream temperature of coastal mountain catchments influences fish growth and development. Transient snow cover and advection associated with lateral throughflow inputs are dominant controls on stream thermal regimes in these regions. Existing stream temperature models lack the ability to properly simulate these processes. Therefore, we developed and evaluated a conceptual-parametric catchment-scale stream temperature model that includes the role of transient snow cover and lateral advection associated with throughflow. The model provided reasonable estimates of observed stream temperature at three test catchments. We used the model to simulate winter stream temperature for virtual catchments located at different elevations within the rain-on-snow zone. The modelling exercise examined stream temperature response associated with interactions between elevation, snow regime, and changes in air temperature. Modelling results highlight that the sensitivity of winter stream temperature response to changes in climate may be dependent on catchment elevation and landscape position.

Stress and temperature dependence of screw dislocation mobility in {alpha}-Fe by molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gilbert, M. R.; Queyreau, S.; Marian, J.

2011-11-01

The low-temperature plastic yield of {alpha}-Fe single crystals is known to display a strong temperature dependence and to be controlled by the thermally activated motion of screw dislocations. In this paper, we present molecular dynamics simulations of (1/2)<111>{l_brace}112{r_brace} screw dislocation motion as a function of temperature and stress in order to extract mobility relations that describe the general dynamic behavior of screw dislocations in pure {alpha}-Fe. We find two dynamic regimes in the stress-velocity space governed by different mechanisms of motion. Consistent with experimental evidence, at low stresses and temperatures, the dislocations move by thermally activated nucleation and propagation ofmore » kink pairs. Then, at a critical stress, a temperature-dependent transition to a viscous linear regime is observed. Critical output from the simulations, such as threshold stresses and the stress dependence of the kink activation energy, are compared to experimental data and other atomistic works with generally very good agreement. Contrary to some experimental interpretations, we find that glide on {l_brace}112{r_brace} planes is only apparent, as slip always occurs by elementary kink-pair nucleation/propagation events on {l_brace}110{r_brace} planes. Additionally, a dislocation core transformation from compact to dissociated has been identified above room temperature, although its impact on the general mobility is seen to be limited. This and other observations expose the limitations of inferring or presuming dynamic behavior on the basis of only static calculations. We discuss the relevance and applicability of our results and provide a closed-form functional mobility law suitable for mesoscale computational techniques.« less

Temperature-Dependent Modeling and Crosstalk Analysis in Mixed Carbon Nanotube Bundle Interconnects

NASA Astrophysics Data System (ADS)

Rai, Mayank Kumar; Garg, Harsh; Kaushik, B. K.

2017-08-01

The temperature-dependent circuit modeling and performance analysis in terms of crosstalk in capacitively coupled mixed carbon nanotube bundle (MCB) interconnects, at the far end of the victim line, have been analyzed with four different structures of MCBs (MCB-1, MCB-2, MCB-3 and MCB-4) constituted under case 1 and case 2 at the 22-nm technology node. The impact of tunneling and intershell coupling between adjacent shells on temperature-dependent equivalent circuit parameters of a multi-walled carbon nanotube bundle are also critically analyzed and employed for different MCB structures under case 1. A similar analysis is performed for copper interconnects and comparisons are made between results obtained through these analyses over temperatures ranging from 300 K to 500 K. The simulation program with integrated circuit emphasis simulation results reveals that, compared with all MCB structures under case 1 and case 2, with rise in temperature from 300 K to 500 K, crosstalk-induced noise voltage levels at the far end of the victim line are found to be significantly large in copper. It is also observed that due to the dominance of larger temperature-dependent resistance and ground capacitance in case 1, the MCB-2 is of lower crosstalk-induced noise voltage levels than other structures of MCBs. On the other hand, the MCB-1 has smaller time duration of victim output. Results further reveal that, compared with case 2 of MCB, with rise in temperatures, the victim line gets less prone to crosstalk-induced noise in MCB interconnects constituted under case 1, due to tunneling effects and intershell coupling between adjacent shells. Based on these comparative results, a promising MCB structure (MCB-2) has been proposed among other structures under the consideration of tunneling effects and intershell coupling (case 1).

Physically-based strength model of tantalum incorporating effects of temperature, strain rate and pressure

DOE PAGES

Lim, Hojun; Battaile, Corbett C.; Brown, Justin L.; ...

2016-06-14

In this work, we develop a tantalum strength model that incorporates e ects of temperature, strain rate and pressure. Dislocation kink-pair theory is used to incorporate temperature and strain rate e ects while the pressure dependent yield is obtained through the pressure dependent shear modulus. Material constants used in the model are parameterized from tantalum single crystal tests and polycrystalline ramp compression experiments. It is shown that the proposed strength model agrees well with the temperature and strain rate dependent yield obtained from polycrystalline tantalum experiments. Furthermore, the model accurately reproduces the pressure dependent yield stresses up to 250 GPa.more » The proposed strength model is then used to conduct simulations of a Taylor cylinder impact test and validated with experiments. This approach provides a physically-based multi-scale strength model that is able to predict the plastic deformation of polycrystalline tantalum through a wide range of temperature, strain and pressure regimes.« less

Identification of a thermo-elasto-viscoplastic behavior law for the simulation of thermoforming of high impact polystyrene

NASA Astrophysics Data System (ADS)

Atmani, O.; Abbès, B.; Abbès, F.; Li, Y. M.; Batkam, S.

2018-05-01

Thermoforming of high impact polystyrene sheets (HIPS) requires technical knowledge on material behavior, mold type, mold material, and process variables. Accurate thermoforming simulations are needed in the optimization process. Determining the behavior of the material under thermoforming conditions is one of the key parameters for an accurate simulation. The aim of this work is to identify the thermomechanical behavior of HIPS in the thermoforming conditions. HIPS behavior is highly dependent on temperature and strain rate. In order to reproduce the behavior of such material, a thermo-elasto-viscoplastic constitutive law was implement in the finite element code ABAQUS. The proposed model parameters are considered as thermo-dependent. The strain-dependence effect is introduced using Prony series. Tensile tests were carried out at different temperatures and strain rates. The material parameters were then identified using a NSGA-II algorithm. To validate the rheological model, experimental blowing tests were carried out on a thermoforming pilot machine. To compare the numerical results with the experimental ones the thickness distribution and the bubble shape were investigated.

Phonons on fcc (100), (110), and (111) surfaces using Lennard-Jones potentials. II. Temperature dependence of surface phonons studied with molecular dynamics

NASA Astrophysics Data System (ADS)

Koleske, D. D.; Sibener, S. J.

In this paper we present temperature dependent studies of the surface phonon dispersion relations for fcc (100), (110), and (111) faces using molecular dynamics (MD) simulations and Lennard-Jones potentials. This study was conducted in order to investigate how anharmonic potential terms influence the dynamical properties of the surface. This was accomplished by examining the temperature dependence of the Q-resolved phonon spectral density function. All phonon frequencies were found to decrease linearly in T as the temperature was increased, while at low temperatures the phonon linewidths increased linearly with T. At higher temperatures, some of the phonon linewidths changed from having a linear to a quadratic dependence on T. The temperature at which this T to T2 change occurs is surface dependent and occurs at the lowest temperature on the (110) surface. The T2 dependence arises from the increasing importance of higher-order phonon-phonon scattering terms. The phonons which exhibit T2 dependence tend to be modes which propagate perpendicularly or nearly perpendicularly to the direction of maximum root-mean-squared displacement (RMSD). This is especially true for the linewidth of the S 1 mode at overlineX on the (110) surface where, at T ≈ 15-23% of the melting temperature, the RMSD perpendicular to the atomic rows become larger than the RMSD normal to the surface. Our results indicate that the dynamics on the (110) surface may be significantly influenced by anharmonic potential terms at temperatures as low as 15% of the melting temperature.

Process Simulation of Aluminium Sheet Metal Deep Drawing at Elevated Temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Winklhofer, Johannes; Trattnig, Gernot; Lind, Christoph

Lightweight design is essential for an economic and environmentally friendly vehicle. Aluminium sheet metal is well known for its ability to improve the strength to weight ratio of lightweight structures. One disadvantage of aluminium is that it is less formable than steel. Therefore complex part geometries can only be realized by expensive multi-step production processes. One method for overcoming this disadvantage is deep drawing at elevated temperatures. In this way the formability of aluminium sheet metal can be improved significantly, and the number of necessary production steps can thereby be reduced. This paper introduces deep drawing of aluminium sheet metalmore » at elevated temperatures, a corresponding simulation method, a characteristic process and its optimization. The temperature and strain rate dependent material properties of a 5xxx series alloy and their modelling are discussed. A three dimensional thermomechanically coupled finite element deep drawing simulation model and its validation are presented. Based on the validated simulation model an optimised process strategy regarding formability, time and cost is introduced.« less

Use of CMIP3 simulations to estimate the changes of temperature indicators over France and Europe during the 21st century

NASA Astrophysics Data System (ADS)

Leboucher, V.; Couillaux, A.; Parey, S.; Fil, C.

2007-12-01

Projections of changes in temperature are essential to assess the impact of climate change on the energy supply sector as heating and cooling, energy demand highly depends on temperature. A selection of temperature indicators and their changes are examined for several simulations using SRES Emission Scenario A2 from the CMIP3 archive. We compare the present day simulated indicators to those in European Center for Medium-Range Weather Forecasts (ECMWF) ERA40 reanalysis The results are analysed for six areas over Europe and two time periods during the 21st century. We focus our study on changes in number and duration of hot and cold events and on changes in heating degree-days and cooling degree-days, which are commonly used to estimate the weather-related variations in energy consumption. Results are presented for the different models with some comparisons to the regional model simulations from the European PRUDENCE project to evaluate uncertainties.

Electro-Thermal Transient Simulation of Silicon Carbide Power Mosfet

DTIC Science & Technology

2013-06-01

ionization rate than electron in silicon carbide , the breakdown voltage almost remains constant even at elevated temperatures . This is due to the positive... temperature coefficient of holes in case of silicon carbide as discussed in [7, 8]. The higher ambient temperature influences the leakage current...in the RLC ring down circuit . E. Power Dissipation and Lattice Temperature The power dissipation for any switching device is dependent on the

Phase field modeling of rapid crystallization in the phase-change material AIST

NASA Astrophysics Data System (ADS)

Tabatabaei, Fatemeh; Boussinot, Guillaume; Spatschek, Robert; Brener, Efim A.; Apel, Markus

2017-07-01

We carry out phase field modeling as a continuum simulation technique in order to study rapid crystallization processes in the phase-change material AIST (Ag4In3Sb67Te26). In particular, we simulate the spatio-temporal evolution of the crystallization of a molten area of the phase-change material embedded in a layer stack. The simulation model is adapted to the experimental conditions used for recent measurements of crystallization rates by a laser pulse technique. Simulations are performed for substrate temperatures close to the melting temperature of AIST down to low temperatures when an amorphous state is involved. The design of the phase field model using the thin interface limit allows us to retrieve the two limiting regimes of interface controlled (low temperatures) and thermal transport controlled (high temperatures) dynamics. Our simulations show that, generically, the crystallization velocity presents a maximum in the intermediate regime where both the interface mobility and the thermal transport, through the molten area as well as through the layer stack, are important. Simulations reveal the complex interplay of all different contributions. This suggests that the maximum switching velocity depends not only on material properties but also on the precise design of the thin film structure into which the phase-change material is embedded.

Numerical simulation of the laser welding process for the prediction of temperature distribution on welded aluminium aircraft components

NASA Astrophysics Data System (ADS)

Tsirkas, S. A.

2018-03-01

The present investigation is focused to the modelling of the temperature field in aluminium aircraft components welded by a CO2 laser. A three-dimensional finite element model has been developed to simulate the laser welding process and predict the temperature distribution in T-joint laser welded plates with fillet material. The simulation of the laser beam welding process was performed using a nonlinear heat transfer analysis, based on a keyhole formation model analysis. The model employs the technique of element ;birth and death; in order to simulate the weld fillet. Various phenomena associated with welding like temperature dependent material properties and heat losses through convection and radiation were accounted for in the model. The materials considered were 6056-T78 and 6013-T4 aluminium alloys, commonly used for aircraft components. The temperature distribution during laser welding process has been calculated numerically and validated by experimental measurements on different locations of the welded structure. The numerical results are in good agreement with the experimental measurements.

Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode.

PubMed

Li, Song; Feng, Guang; Fulvio, Pasquale F; Hillesheim, Patrick C; Liao, Chen; Dai, Sheng; Cummings, Peter T

2012-09-06

An equimolar mixture of 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([C3mpy][Tf2N]), 1-methyl-1-butylpiperidinium bis(trifluoromethylsulfonyl)imide ([C4mpip][Tf2N]) was investigated by classic molecular dynamics (MD) simulation. Differential scanning calorimetry (DSC) measurements verified that the binary mixture exhibited lower glass transition temperature than either of the pure room-temperature ionic liquids (RTILs). Moreover, the binary mixture gave rise to higher conductivity than the neat RTILs at lower temperature range. In order to study its capacitive performance in supercapacitors, simulations were performed of the mixture, and the neat RTILs used as electrolytes near an onion-like carbon (OLC) electrode at varying temperatures. The differential capacitance exhibited independence of the electrical potential applied for three electrolytes, which is in agreement with previous work on OLC electrodes in a different RTILs. Positive temperature dependence of the differential capacitance was observed, and it was dominated by the electrical double layer (EDL) thickness, which is for the first time substantiated in MD simulation.

Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)(1-x)(ZnO)(x).

PubMed

Liu, Jian; Pedroza, Luana S; Misch, Carissa; Fernández-Serra, Maria V; Allen, Philip B

2014-07-09

We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on the basis of a cluster expansion model proposed in a previous study. Local atomic coordinate relaxations of surprisingly large magnitude are found via density-functional calculations using a 432-atom periodic supercell, for three representative configurations at x = 0.5. These are used to generate bond-length distributions. The configurationally averaged composition- and temperature-dependent short-range order (SRO) parameters of the alloys are discussed. The entropy is approximated in terms of pair distribution statistics and thus related to SRO parameters. This approximate entropy is compared with accurate numerical values from MC simulations. An empirical model for the dependence of the bond length on the local chemical environments is proposed.

Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia

NASA Astrophysics Data System (ADS)

Yang, C.; Trachenko, K.; Hull, S.; Todorov, I. T.; Dove, M. T.

2018-05-01

Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ZrO2. From simulations performed as a function of composition the dependence of microstructure on composition is quantified, showing how it is formed from two coexisting phases, and the transformation to the stabilized cubic form is observed at higher concentrations of yttrium and higher temperatures. The effect of composition and temperature on oxygen diffusion is also studied, showing strong correlations between microstructure and diffusion.

Exploring the Temperature Dependent Solid-State ALC Spectrum of the C6H6Mu• Radical with Ab-Initio Simulation Techniques

NASA Astrophysics Data System (ADS)

Sturniolo, S.; Liborio, L.; Pratt, F. L.; Cottrell, S. P.; Jochym, D. B.; Montanari, B.

The longitudinal field Avoided Level Crossing (ALC) muon spectrum of crystalline benzene is found to exhibit multiple complex features that strongly depend on temperature. In this work, a number of different computational techniques were used in conjunction to explain this behavior. An overall picture emerges in which the spectrum appears to be the result of an interplay of multiple dynamical effects, both classical and quantum mechanical.

Variation in the sensitivity of organismal body temperature to climate change over local and geographic scales.

PubMed

Gilman, Sarah E; Wethey, David S; Helmuth, Brian

2006-06-20

Global climate change is expected to have broad ecological consequences for species and communities. Attempts to forecast these consequences usually assume that changes in air or water temperature will translate into equivalent changes in a species' organismal body temperature. This simple change is unlikely because an organism's body temperature is determined by a complex series of interactions between the organism and its environment. Using a biophysical model, validated with 5 years of field observations, we examined the relationship between environmental temperature change and body temperature of the intertidal mussel Mytilus californianus over 1,600 km of its geographic distribution. We found that at all locations examined simulated changes in air or water temperature always produced less than equivalent changes in the daily maximum mussel body temperature. Moreover, the magnitude of body temperature change was highly variable, both within and among locations. A simulated 1 degrees C increase in air or water temperature raised the maximum monthly average of daily body temperature maxima by 0.07-0.92 degrees C, depending on the geographic location, vertical position, and temperature variable. We combined these sensitivities with predicted climate change for 2100 and calculated increases in monthly average maximum body temperature of 0.97-4.12 degrees C, depending on location and climate change scenario. Thus geographic variation in body temperature sensitivity can modulate species' experiences of climate change and must be considered when predicting the biological consequences of climate change.

Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface

NASA Astrophysics Data System (ADS)

Freitas, Rodrigo; Frolov, Timofey; Asta, Mark

2017-04-01

A theory for the thermodynamic properties of steps on faceted crystalline surfaces is presented. The formalism leads to the definition of step excess quantities, including an excess step stress that is the step analogy of surface stress. The approach is used to develop a relationship between the temperature dependence of the step free energy (γst) and step excess quantities for energy and stress that can be readily calculated by atomistic simulations. We demonstrate the application of this formalism in thermodynamic-integration (TI) calculations of the step free energy, based on molecular-dynamics simulations, considering <110 > steps on the {111 } surface of a classical potential model for elemental Cu. In this application we employ the Frenkel-Ladd approach to compute the reference value of γst for the TI calculations. Calculated results for excess energy and stress show relatively weak temperature dependencies up to a homologous temperature of approximately 0.6, above which these quantities increase strongly and the step stress becomes more isotropic. From the calculated excess quantities we compute γst over the temperature range from zero up to the melting point (Tm). We find that γst remains finite up to Tm, indicating the absence of a roughening temperature for this {111 } surface facet, but decreases by roughly fifty percent from the zero-temperature value. The strongest temperature dependence occurs above homologous temperatures of approximately 0.6, where the step becomes configurationally disordered due to the formation of point defects and appreciable capillary fluctuations.

Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Ogitsu, T.; Fernandez-Pañella, A.; Hamel, S.; Correa, A. A.; Prendergast, D.; Pemmaraju, C. D.; Ping, Y.

2018-06-01

The spatiotemporal electron and ion relaxation dynamics of iron induced by femtosecond laser pulses was studied using a one-dimensional two-temperature model (1D-TTM) where electron and ion temperature-dependent thermophysical parameters such as specific heat (C ), electron-phonon coupling (G ), and thermal conductivity (K ) were calculated with ab initio density-functional-theory (DFT) simulations. Based on the simulated time evolutions of electron and ion temperature distributions [Te(x ,t ) and Ti(x ,t ) ], the time evolution of x-ray absorption near-edge spectroscopy (XANES) was calculated and compared with experimental results reported by Fernandez-Pañella et al., where the slope of XANES spectrum at the onset of absorption (s ) was used due to its excellent sensitivity to the electron temperature. Our results indicate that the ion temperature dependence on G and C , which is largely neglected in the past studies, is very important for studying the nonequilibrium electron-ion relaxation dynamics of iron in warm dense matter (WDM) conditions. It is also shown that the 1 /s behavior becomes very sensitive to the thermal gradient profile, in other words, to the values of K in a TTM simulation, for target thickness of about two to four times the mean free path of conduction electrons. Our approach based on 1D-TTM and XANES simulations can be used to determine the optimal combination of target geometry and laser fluence for a given target material, which will enable us to tightly constrain the thermophysical parameters under electron-ion nonequilibrium WDM conditions.

Experimental Study of the Stability of Aircraft Fuels at Elevated Temperatures

NASA Technical Reports Server (NTRS)

Vranos, A.; Marteney, P. J.

1980-01-01

An experimental study of fuel stability was conducted in an apparatus which simulated an aircraft gas turbine fuel system. Two fuels were tested: Jet A and Number 2 Home Heating oil. Jet A is an aircraft gas turbine fuel currently in wide use. No. 2HH was selected to represent the properties of future turbine fuels, particularly experimental Reference Broad Specification, which, under NASA sponsorship, was considered as a possible next-generation fuel. Tests were conducted with varying fuel flow rates, delivery pressures and fuel pretreatments (including preheating and deoxygenation). Simulator wall temperatures were varied between 422K and 672K at fuel flows of 0.022 to 0.22 Kg/sec. Coking rate was determined at four equally-spaced locations along the length of the simulator. Fuel samples were collected for infrared analysis. The dependence of coking rate in Jet A may be correlated with surface temperature via an activation energy of 9 to 10 kcal/mole, although the results indicate that both bulk fluid and surface temperature affect the rate of decomposition. As a consequence, flow rate, which controls bulk temperature, must also be considered. Taken together, these results suggest that the decomposition reactions are initiated on the surface and continue in the bulk fluid. The coking rate data for No. 2 HH oil are very highly temperature dependent above approximately 533K. This suggests that bulk phase reactions can become controlling in the formation of coke.

How fragility makes phase-change data storage robust: insights from ab initio simulations

PubMed Central

Zhang, Wei; Ronneberger, Ider; Zalden, Peter; Xu, Ming; Salinga, Martin; Wuttig, Matthias; Mazzarello, Riccardo

2014-01-01

Phase-change materials are technologically important due to their manifold applications in data storage. Here we report on ab initio molecular dynamics simulations of crystallization of the phase change material Ag4In3Sb67Te26 (AIST). We show that, at high temperature, the observed crystal growth mechanisms and crystallization speed are in good agreement with experimental data. We provide an in-depth understanding of the crystallization mechanisms at the atomic level. At temperatures below 550 K, the computed growth velocities are much higher than those obtained from time-resolved reflectivity measurements, due to large deviations in the diffusion coefficients. As a consequence of the high fragility of AIST, experimental diffusivities display a dramatic increase in activation energies and prefactors at temperatures below 550 K. This property is essential to ensure fast crystallization at high temperature and a stable amorphous state at low temperature. On the other hand, no such change in the temperature dependence of the diffusivity is observed in our simulations, down to 450 K. We also attribute this different behavior to the fragility of the system, in combination with the very fast quenching times employed in the simulations. PMID:25284316

Design Optimization of a Thermoelectric Cooling Module Using Finite Element Simulations

NASA Astrophysics Data System (ADS)

Abid, Muhammad; Somdalen, Ragnar; Rodrigo, Marina Sancho

2018-05-01

The thermoelectric industry is concerned about the size reduction, cooling performance and, ultimately, the production cost of thermoelectric modules. Optimization of the size and performance of a commercially available thermoelectric cooling module is considered using finite element simulations. Numerical simulations are performed on eight different three-dimensional geometries of a single thermocouple, and the results are further extended for a whole module as well. The maximum temperature rise at the hot and cold sides of a thermocouple is determined by altering its height and cross-sectional area. The influence of the soldering layer is analyzed numerically using temperature dependent and temperature independent thermoelectric properties of the solder material and the semiconductor pellets. Experiments are conducted to test the cooling performance of the thermoelectric module and the results are compared with the results obtained through simulations. Finally, cooling rate and maximum coefficient of performance (COPmax) are computed using convective and non-convective boundary conditions.

Change in heat capacity for enzyme catalysis determines temperature dependence of enzyme catalyzed rates.

PubMed

Hobbs, Joanne K; Jiao, Wanting; Easter, Ashley D; Parker, Emily J; Schipper, Louis A; Arcus, Vickery L

2013-11-15

The increase in enzymatic rates with temperature up to an optimum temperature (Topt) is widely attributed to classical Arrhenius behavior, with the decrease in enzymatic rates above Topt ascribed to protein denaturation and/or aggregation. This account persists despite many investigators noting that denaturation is insufficient to explain the decline in enzymatic rates above Topt. Here we show that it is the change in heat capacity associated with enzyme catalysis (ΔC(‡)p) and its effect on the temperature dependence of ΔG(‡) that determines the temperature dependence of enzyme activity. Through mutagenesis, we demonstrate that the Topt of an enzyme is correlated with ΔC(‡)p and that changes to ΔC(‡)p are sufficient to change Topt without affecting the catalytic rate. Furthermore, using X-ray crystallography and molecular dynamics simulations we reveal the molecular details underpinning these changes in ΔC(‡)p. The influence of ΔC(‡)p on enzymatic rates has implications for the temperature dependence of biological rates from enzymes to ecosystems.

Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

NASA Astrophysics Data System (ADS)

Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

1995-04-01

The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

Temperature-dependent infrared optical properties of 3C-, 4H- and 6H-SiC

NASA Astrophysics Data System (ADS)

Tong, Zhen; Liu, Linhua; Li, Liangsheng; Bao, Hua

2018-05-01

The temperature-dependent optical properties of cubic (3C) and hexagonal (4H and 6H) silicon carbide are investigated in the infrared range of 2-16 μm both by experimental measurements and numerical simulations. The temperature in experimental measurement is up to 593 K, while the numerical method can predict the optical properties at elevated temperatures. To investigate the temperature effect, the temperature-dependent damping parameter in the Lorentz model is calculated based on anharmonic lattice dynamics method, in which the harmonic and anharmonic interatomic force constants are determined from first-principles calculations. The infrared phonon modes of silicon carbide are determined from first-principles calculations. Based on first-principles calculations, the Lorentz model is parameterized without any experimental fitting data and the temperature effect is considered. In our investigations, we find that the increasing temperature induces a small reduction of the reflectivity in the range of 10-13 μm. More importantly, it also shows that our first-principles calculations can predict the infrared optical properties at high-temperature effectively which is not easy to be obtained through experimental measurements.

Fabrication, characterization and simulation of 4H-SiC Schottky diode alpha particle detectors for pyroprocessing actinide monitoring

NASA Astrophysics Data System (ADS)

Garcia, Timothy Richard

Pyroprocessing is a method of using high-temperature molten salts and electric fields to separate and collect fuel isotopes of used nuclear fuel. It has been has been tested in the U.S. at Idaho National Laboratory as a key step in closing the nuclear fuel cycle. One technical problem with the pyroprocessing method is a lack of knowledge regarding the actinide concentrations in the salt bath during operation, since on-line techniques for measuring these concentrations are not presently available. 4H-SiC Schottky diode detectors can potentially fulfill this need. Such detectors would operate in contact with the molten salt, and measure concentrations via alpha-particle spectroscopy. This work seeks to fabricate and characterize 4H-SiC Schottky diode detectors at high temperature, model the alpha particle spectrum expected in a molten salt, and model the operation of the detectors to confirm the physics of operation is as expected. In this work, 4H-SiC Schottky diode detectors were fabricated at OSU Nanotech West. After fabrication, these detectors were characterized using both I-V curves and Am-241 alpha-particle energy spectra. All measurements were made as a function of temperature, from room temperature up to 500°C. The average energy required to create an electron-hole pair was observed to decrease with an increase of temperature, due to a decrease of both the 4H-SiC bandgap and non-linear energy loss terms. Furthermore, the FWHM of the spectra was observed to be dependent on the leakage current at a certain temperature, and not dependent on the temperature itself. Secondly, the alpha particle energy spectrum in the pyroprocessing environment was modeled using SRIM. The molten salt was modeled in 3 different geometries, with or without a protective cover material on top of the detector. Due to the loss of alpha-particle energy in the molten salt itself, a high-energy alpha emitter may completely cover the spectrum from a lower-energy alpha emitter. Each of the geometries simulated showed a different sensitivity to the lower-energy alpha emitter. Regardless of which geometry was modeled, it was observed that it is possible to measure both the emission energy of the alpha particles, as well as the concentration of the alpha emitter in the liquid. Lastly, Sentaurus TCAD was used to simulate the detection of alpha-particle charge collection in situations that are relevant to the molten salt alpha particle energy spectra. The effect of electric field negation was investigated, as well as velocity saturation. Finally, the dependence of charge recombination on temperature, alpha particle energy, and angle of incidence was investigated. These simulations captured the measurements performed at room temperature. With changed angle of incidence, the change in the amount of charge collected was less than 1 percent, indicating a weak dependence. Also, the amount of charge lost to Auger recombination was seen to increase with temperature. This disagrees with observations from experiment, indicating that the temperature dependence of one or more parameters of the model may not be accurate.

Effect of distributor on performance of a continuous fluidized bed dryer

NASA Astrophysics Data System (ADS)

Yogendrasasidhar, D.; Srinivas, G.; Pydi Setty, Y.

2018-03-01

Proper gas distribution is very important in fluidized bed drying in industrial practice. Improper distribution of gas may lead to non-idealities like channeling, short circuiting and accumulation which gives rise to non-uniform quality of dried product. Gas distribution depends on the distributor plate used. Gas distribution mainly depends on orifice diameter, number of orifices and opening area of the distributor plate. Small orifice diameter leads to clogging, and a large orifice diameter gives uneven distribution of gas. The present work involves experimental studies using different distributor plates and simulation studies using ASPEN PLUS steady state simulator. The effect of various parameters such as orifice diameter, number of orifices and the opening area of the distributor plate on the performance of fluidized bed dryer have been studied through simulation and experimentation. Simulations were carried out (i) with increasing air inlet temperature to study the characteristics of solid temperature and moisture in outlet (ii) with increasing orifice diameter and (iii) with increase in number orifices to study the solid outlet temperature profiles. It can be observed from the simulation that, an increase in orifice diameter and number orifices increases solid outlet temperature upto certain condition and then after there is no effect with further increase. Experiments were carried out with increasing opening area (3.4 to 42%) in the form of increasing orifice diameter keeping the number of orifices constant and increasing number of orifices of the distributor plate keeping the orifice diameter constant. It can be seen that the drying rate and solid outlet temperature increase upto certain condition and then after with further increase in the orifice diameter and number of orifices, the change in the drying rate and solid outlet temperature observed is little. The optimum values of orifice diameter and number of orifices from experimentation are found to be 5 mm and 60 (22% opening area).

Wide range scaling laws for radiation driven shock speed, wall albedo and ablation parameters for high-Z materials

NASA Astrophysics Data System (ADS)

Mishra, Gaurav; Ghosh, Karabi; Ray, Aditi; Gupta, N. K.

2018-06-01

Radiation hydrodynamic (RHD) simulations for four different potential high-Z hohlraum materials, namely Tungsten (W), Gold (Au), Lead (Pb), and Uranium (U) are performed in order to investigate their performance with respect to x-ray absorption, re-emission and ablation properties, when irradiated by constant temperature drives. A universal functional form is derived for estimating time dependent wall albedo for high-Z materials. Among the high-Z materials studied, it is observed that for a fixed simulation time the albedo is maximum for Au below 250 eV, whereas it is maximum for U above 250 eV. New scaling laws for shock speed vs drive temperature, applicable over a wide temperature range of 100 eV to 500 eV, are proposed based on the physics of x-ray driven stationary ablation. The resulting scaling relation for a reference material Aluminium (Al), shows good agreement with that of Kauffman's power law for temperatures ranging from 100 eV to 275 eV. New scaling relations are also obtained for temperature dependent mass ablation rate and ablation pressure, through RHD simulation. Finally, our study reveals that for temperatures above 250 eV, U serves as a better hohlraum material since it offers maximum re-emission for x-rays along with comparable mass ablation rate. Nevertheless, traditional choice, Au works well for temperatures below 250 eV. Besides inertial confinement fusion (ICF), the new scaling relations may find its application in view-factor codes, which generally ignore atomic physics calculations of opacities and emissivities, details of laser-plasma interaction and hydrodynamic motions.

Effects of microwave electric fields on the translational diffusion of dipolar molecules in surface potential: A simulation study

NASA Astrophysics Data System (ADS)

Kapranov, Sergey V.; Kouzaev, Guennadi A.

2018-01-01

Variations of effective diffusion coefficient of polar molecules exposed to microwave electric fields in a surface potential are studied by solving coupled stochastic differential equations of motion with a deterministic component of the surface force. Being an essential tool for the simulation interpretation, a theoretical approach to effective diffusion in surface potential is first developed. The effective diffusion coefficient is represented as the product of the normal diffusion coefficient and potential-dependent correction function, whose temperature dependence is close to the Arrhenius form. The analytically found zero-diffusion condition defines the state of thermal equilibrium at the surface. The diffusion of a water-like dipole molecule in the potential of graphite surface is simulated in the field-free conditions and in the presence of the alternating electric fields of various magnitude intensities and frequencies. Temperature dependence of the correction function exhibits field-induced variations of the effective Lennard-Jones energy parameter. It demonstrates maximum departure from the zero-field value at certain frequencies and intensities, which is associated with variations in the rotational dynamics. A concept of the amplitude-frequency resonance put forward to interpret the simulation results is explained using a heuristic reasoning and is corroborated by semi-quantitative considerations in terms of the Dissado-Hill cluster theory of dielectric relaxation.

Step edge sputtering yield at grazing incidence ion bombardment.

PubMed

Hansen, Henri; Polop, Celia; Michely, Thomas; Friedrich, Andreas; Urbassek, Herbert M

2004-06-18

The surface morphology of Pt(111) was investigated by scanning tunneling microscopy after 5 keV Ar+ ion bombardment at grazing incidence in dependence of the ion fluence and in the temperature range between 625 and 720 K. The average erosion rate was found to be strongly dependent on the ion fluence and the substrate temperature during bombardment. This dependence is traced back to the variation of step concentration with temperature and fluence. We develop a simple model allowing us to determine separately the constant sputtering yields for terraces and for impact area stripes in front of ascending steps. The experimentally determined yield of these stripes--the step-edge sputtering yield--is in excellent agreement with our molecular dynamics simulations performed for the experimental situation.

A rotary drum dryer for palm sterilization: preliminary study of flow and heat transfer using CFD

NASA Astrophysics Data System (ADS)

Hanifarianty, S.; Legwiriyakul, A.; Alimalbari, A.; Nuntadusit, C.; Theppaya, T.; Wae-Hayee, M.

2018-01-01

Preliminary study in this article, the flow and the heat transfer of rotary drum dryer were simulated by using Computational Fluid Dynamics (CFD). A 3D modelling of rotary drum dryer including ambient air was created by considering transient simulation. The temperature distributions on rotary drum dryer surfaces of experimental setup during heating detected by using infrared camera were given to be boundary conditions of modelling. The average temperature at the surface of the drum lids was 80°C, and the average temperature on the heated surface of the drum was 130°C. The results showed that the internal temperature of air in drum modelling was increased relating on time dependent. The final air temperature inside the drum modelling was similar to the measurement results.

The coexistence temperature of hydrogen clathrates: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Luis, D. P.; Romero-Ramirez, I. E.; González-Calderón, A.; López-Lemus, J.

2018-03-01

Extensive molecular dynamics simulations in the equilibrium isobaric-isothermal (NPT) ensemble were developed to determine the coexistence temperatures of the water hydrogen mixture using the direct coexistence method. The water molecules were modeled using the four-site TIP4P/Ice analytical potential, and the hydrogen molecules were described using a three-site potential. The simulations were performed at different pressures (p = 900, 1500, 3000, and 4000 bars). At each pressure, a series of simulations were developed at different temperatures (from 230 to 270 K). Our results followed a line parallel to the experimental coexistence temperatures and underestimated these temperatures by approximately 25 K in the investigated range. The final configurations could or could not contain a fluid phase depending on the pressure, in accordance with the phase diagram. In addition, we explored the dynamics of the H2 molecules through clathrate hydrate cages and observed different behaviors of the H2 molecules in the small cages and the large cages of the sII structure.

Estimated effects of temperature on secondary organic aerosol concentrations.

PubMed

Sheehan, P E; Bowman, F M

2001-06-01

The temperature-dependence of secondary organic aerosol (SOA) concentrations is explored using an absorptive-partitioning model under a variety of simplified atmospheric conditions. Experimentally determined partitioning parameters for high yield aromatics are used. Variation of vapor pressures with temperature is assumed to be the main source of temperature effects. Known semivolatile products are used to define a modeling range of vaporization enthalpy of 10-25 kcal/mol-1. The effect of diurnal temperature variations on model predictions for various assumed vaporization enthalpies, precursor emission rates, and primary organic concentrations is explored. Results show that temperature is likely to have a significant influence on SOA partitioning and resulting SOA concentrations. A 10 degrees C decrease in temperature is estimated to increase SOA yields by 20-150%, depending on the assumed vaporization enthalpy. In model simulations, high daytime temperatures tend to reduce SOA concentrations by 16-24%, while cooler nighttime temperatures lead to a 22-34% increase, compared to constant temperature conditions. Results suggest that currently available constant temperature partitioning coefficients do not adequately represent atmospheric SOA partitioning behavior. Air quality models neglecting the temperature dependence of partitioning are expected to underpredict peak SOA concentrations as well as mistime their occurrence.

Flow effects in a vertical CVD reactor

NASA Technical Reports Server (NTRS)

Young, G. W.; Hariharan, S. I.; Carnahan, R.

1992-01-01

A model is presented to simulate the non-Boussinesq flow in a vertical, two-dimensional, chemical vapor deposition reactor under atmospheric pressure. Temperature-dependent conductivity, mass diffusivity, viscosity models, and reactive species mass transfer to the substrate are incorporated. In the limits of small Mach number and small aspect ratio, asymptotic expressions for the flow, temperature, and species fields are developed. Soret diffusion effects are also investigated. Analytical solutions predict an inverse relationship between temperature field and concentration field due to Soret effects. This finding is consistent with numerical simulations, assisting in the understanding of the complex interactions amongst the flow, thermal, and species fields in a chemically reacting system.

Temperature scaling method for Markov chains.

PubMed

Crosby, Lonnie D; Windus, Theresa L

2009-01-22

The use of ab initio potentials in Monte Carlo simulations aimed at investigating the nucleation kinetics of water clusters is complicated by the computational expense of the potential energy determinations. Furthermore, the common desire to investigate the temperature dependence of kinetic properties leads to an urgent need to reduce the expense of performing simulations at many different temperatures. A method is detailed that allows a Markov chain (obtained via Monte Carlo) at one temperature to be scaled to other temperatures of interest without the need to perform additional large simulations. This Markov chain temperature-scaling (TeS) can be generally applied to simulations geared for numerous applications. This paper shows the quality of results which can be obtained by TeS and the possible quantities which may be extracted from scaled Markov chains. Results are obtained for a 1-D analytical potential for which the exact solutions are known. Also, this method is applied to water clusters consisting of between 2 and 5 monomers, using Dynamical Nucleation Theory to determine the evaporation rate constant for monomer loss. Although ab initio potentials are not utilized in this paper, the benefit of this method is made apparent by using the Dang-Chang polarizable classical potential for water to obtain statistical properties at various temperatures.

Regional aerosol emissions and temperature response: Local and remote climate impacts of regional aerosol forcing

NASA Astrophysics Data System (ADS)

Lewinschal, Anna; Ekman, Annica; Hansson, Hans-Christen

2017-04-01

Emissions of anthropogenic aerosols vary substantially over the globe and the short atmospheric residence time of aerosols leads to a highly uneven radiative forcing distribution, both spatially and temporally. Regional aerosol radiative forcing can, nevertheless, exert a large influence on the temperature field away from the forcing region through changes in heat transport or the atmospheric or ocean circulation. Moreover, the global temperature response distribution to aerosol forcing may vary depending on the geographical location of the forcing. In other words, the climate sensitivity in one region can vary depending on the location of the forcing. The surface temperature distribution response to changes in sulphate aerosol forcing caused by sulphur dioxide (SO2) emission perturbations in four different regions is investigated using the Norwegian Earth System Model (NorESM). The four regions, Europe, North America, East and South Asia, are all regions with historically high aerosol emissions and are relevant from both an air-quality and climate policy perspective. All emission perturbations are defined relative to the year 2000 emissions provided for the Coupled Model Intercomparison Project phase 5. The global mean temperature change per unit SO2 emission change is similar for all four regions for similar magnitudes of emissions changes. However, the global temperature change per unit SO2 emission in simulations where regional SO2 emission were removed is substantially higher than that obtained in simulations where regional SO2 emissions were increased. Thus, the climate sensitivity to regional SO2 emissions perturbations depends on the magnitude of the emission perturbation in NorESM. On regional scale, on the other hand, the emission perturbations in different geographical locations lead to different regional temperature responses, both locally and in remote regions. The results from the model simulations are used to construct regional temperature potential (RTP) coefficients, which directly link regional aerosol or aerosol precursor emissions to the temperature response in different regions. These RTP coefficients can provide a simplified way to perform an initial evaluation of climate impacts of e.g. different emission policy pathways and pollution abatement strategies.

Influence of vapor deposition on structural and charge transport properties of ethylbenzene films

DOE PAGES

Antony, Lucas W.; Jackson, Nicholas E.; Lyubimov, Ivan; ...

2017-04-14

Organic glass films formed by physical vapor deposition exhibit enhanced stability relative to those formed by conventional liquid cooling and aging techniques. Recently, experimental and computational evidence has emerged indicating that the average molecular orientation can be tuned by controlling the substrate temperature at which these “stable glasses” are grown. In this work, we present a comprehensive all-atom simulation study of ethylbenzene, a canonical stable-glass former, using a computational film formation procedure that closely mimics the vapor deposition process. Atomistic studies of experimentally formed vapor-deposited glasses have not been performed before, and this study therefore begins by verifying that themore » model and method utilized here reproduces key structural features observed experimentally. Having established agreement between several simulated and experimental macroscopic observables, simulations are used to examine the substrate temperature dependence of molecular orientation. The results indicate that ethylbenzene glasses are anisotropic, depending upon substrate temperature, and that this dependence can be understood from the orientation present at the surface of the equilibrium liquid. By treating ethylbenzene as a simple model for molecular semiconducting materials, a quantum-chemical analysis is then used to show that the vapor-deposited glasses exhibit decreased energetic disorder and increased magnitude of the mean-squared transfer integral relative to isotropic, liquid-cooled films, an effect that is attributed to the anisotropic ordering of the molecular film. Finally, these results suggest a novel structure–function simulation strategy capable of tuning the electronic properties of organic semiconducting glasses prior to experimental deposition, which could have considerable potential for organic electronic materials design.« less

The liquid-vapor equilibria of TIP4P/2005 and BLYPSP-4F water models determined through direct simulations of the liquid-vapor interface.

PubMed

Hu, Hongyi; Wang, Feng

2015-06-07

In this paper, the surface tension and critical properties for the TIP4P/2005 and BLYPSP-4F models are reported. A clear dependence of surface tension on the van der Waals cutoff radius (rvdw) is shown when van der Waals interactions are modeled with a simple cutoff scheme. A linear extrapolation formula is proposed that can be used to determine the infinite rvdw surface tension through a few simulations with finite rvdw. A procedure for determining liquid and vapor densities is proposed that does not require fitting to a profile function. Although the critical temperature of water is also found to depend on the choice of rvdw, the dependence is weaker. We argue that a rvdw of 1.75 nm is a good compromise for water simulations when long-range van der Waals correction is not applied. Since the majority of computational programs do not support rigorous treatment of long-range dispersion, the establishment of a minimal acceptable rvdw is important for the simulation of a variety of inhomogeneous systems, such as water bubbles, and water in confined environments. The BLYPSP-4F model predicts room temperature surface tension marginally better than TIP4P/2005 but overestimates the critical temperature. This is expected since only liquid configurations were fit during the development of the BLYPSP-4F potential. The potential is expected to underestimate the stability of vapor and thus overestimate the region of stability for the liquid.

Influence of vapor deposition on structural and charge transport properties of ethylbenzene films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antony, Lucas W.; Jackson, Nicholas E.; Lyubimov, Ivan

Organic glass films formed by physical vapor deposition exhibit enhanced stability relative to those formed by conventional liquid cooling and aging techniques. Recently, experimental and computational evidence has emerged indicating that the average molecular orientation can be tuned by controlling the substrate temperature at which these “stable glasses” are grown. In this work, we present a comprehensive all-atom simulation study of ethylbenzene, a canonical stable-glass former, using a computational film formation procedure that closely mimics the vapor deposition process. Atomistic studies of experimentally formed vapor-deposited glasses have not been performed before, and this study therefore begins by verifying that themore » model and method utilized here reproduces key structural features observed experimentally. Having established agreement between several simulated and experimental macroscopic observables, simulations are used to examine the substrate temperature dependence of molecular orientation. The results indicate that ethylbenzene glasses are anisotropic, depending upon substrate temperature, and that this dependence can be understood from the orientation present at the surface of the equilibrium liquid. By treating ethylbenzene as a simple model for molecular semiconducting materials, a quantum-chemical analysis is then used to show that the vapor-deposited glasses exhibit decreased energetic disorder and increased magnitude of the mean-squared transfer integral relative to isotropic, liquid-cooled films, an effect that is attributed to the anisotropic ordering of the molecular film. Finally, these results suggest a novel structure–function simulation strategy capable of tuning the electronic properties of organic semiconducting glasses prior to experimental deposition, which could have considerable potential for organic electronic materials design.« less

Influence of Vapor Deposition on Structural and Charge Transport Properties of Ethylbenzene Films

PubMed Central

2017-01-01

Organic glass films formed by physical vapor deposition exhibit enhanced stability relative to those formed by conventional liquid cooling and aging techniques. Recently, experimental and computational evidence has emerged indicating that the average molecular orientation can be tuned by controlling the substrate temperature at which these “stable glasses” are grown. In this work, we present a comprehensive all-atom simulation study of ethylbenzene, a canonical stable-glass former, using a computational film formation procedure that closely mimics the vapor deposition process. Atomistic studies of experimentally formed vapor-deposited glasses have not been performed before, and this study therefore begins by verifying that the model and method utilized here reproduces key structural features observed experimentally. Having established agreement between several simulated and experimental macroscopic observables, simulations are used to examine the substrate temperature dependence of molecular orientation. The results indicate that ethylbenzene glasses are anisotropic, depending upon substrate temperature, and that this dependence can be understood from the orientation present at the surface of the equilibrium liquid. By treating ethylbenzene as a simple model for molecular semiconducting materials, a quantum-chemical analysis is then used to show that the vapor-deposited glasses exhibit decreased energetic disorder and increased magnitude of the mean-squared transfer integral relative to isotropic, liquid-cooled films, an effect that is attributed to the anisotropic ordering of the molecular film. These results suggest a novel structure–function simulation strategy capable of tuning the electronic properties of organic semiconducting glasses prior to experimental deposition, which could have considerable potential for organic electronic materials design. PMID:28573203

The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Prof. Simon Phillpot; Prof. Susan B. Sinnott; Prof. Hans Seifert

2009-01-26

Demonstrated that FRAPCON can be modified to accept data generated from first principles studies, and that the result obtained from the modified FRAPCON make sense in terms of the inputs. Determined the temperature dependence of the thermal conductivity of single crystal UO2 from atomistic simulation.

Coupled long term simulation of reach scale water and heat fluxes across the river groundwater interface and hyporheic temperature dynamics

NASA Astrophysics Data System (ADS)

Munz, Matthias; Oswald, Sascha E.; Schmidt, Christian

2017-04-01

Flow pattern and seasonal as well as diurnal temperature variations control ecological and biogeochemical conditions in hyporheic sediments. In particular, hyporheic temperatures have a great impact on many microbial processes. In this study we used 3-D coupled water flow and heat transport simulations applying the HydroGeoSphere code in combination with high frequent observations of hydraulic heads and temperatures for quantifying reach scale water and heat flux across the river groundwater interface and hyporheic temperature dynamics of a lowland gravel-bed river. The magnitude and dynamics of simulated temperatures matched the observed with an average mean absolute error of 0.7 °C and an average Nash Sutcliffe Efficiency of 0.87. Our results highlight that the average temperature in the hyporheic zone follows the temperature in the river which is characterized by distinct seasonal and daily temperature cycles. Individual hyporheic flow path temperature substantially varies around the average hyporheic temperature. Hyporheic flow path temperature was found to strongly depend on the flow path residence time and the temperature gradient between river and groundwater; that is, in winter the average flow path temperature of long flow paths is potentially higher compared to short flow paths. Based on the simulation results we derived a general empirical relationship, estimating the influence of hyporheic flow path residence time on hyporheic flow path temperature. Furthermore we used an empirical temperature relationship between effective temperature and respiration rate to estimate the influence of hyporheic flow path residence time and temperature on hyporheic oxygen consumption. This study highlights the relation between complex hyporheic temperature patterns, hyporheic residence times and their implications on temperature sensitive biogeochemical processes.

Comprehensive model for predicting elemental composition of coal pyrolysis products

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ricahrds, Andrew P.; Shutt, Tim; Fletcher, Thomas H.

Large-scale coal combustion simulations depend highly on the accuracy and utility of the physical submodels used to describe the various physical behaviors of the system. Coal combustion simulations depend on the particle physics to predict product compositions, temperatures, energy outputs, and other useful information. The focus of this paper is to improve the accuracy of devolatilization submodels, to be used in conjunction with other particle physics models. Many large simulations today rely on inaccurate assumptions about particle compositions, including that the volatiles that are released during pyrolysis are of the same elemental composition as the char particle. Another common assumptionmore » is that the char particle can be approximated by pure carbon. These assumptions will lead to inaccuracies in the overall simulation. There are many factors that influence pyrolysis product composition, including parent coal composition, pyrolysis conditions (including particle temperature history and heating rate), and others. All of these factors are incorporated into the correlations to predict the elemental composition of the major pyrolysis products, including coal tar, char, and light gases.« less

Temperature gradient measurements by using thermoelectric effect in CNTs-silicone adhesive composite.

PubMed

Chani, Muhammad Tariq Saeed; Karimov, Kh S; Asiri, Abdullah M; Ahmed, Nisar; Bashir, Muhammad Mehran; Khan, Sher Bahadar; Rub, Malik Abdul; Azum, Naved

2014-01-01

This work presents the fabrication and investigation of thermoelectric cells based on composite of carbon nanotubes (CNT) and silicone adhesive. The composite contains CNT and silicon adhesive 1∶1 by weight. The current-voltage characteristics and dependences of voltage, current and Seebeck coefficient on the temperature gradient of cell were studied. It was observed that with increase in temperature gradient the open circuit voltage, short circuit current and the Seebeck coefficient of the cells increase. Approximately 7 times increase in temperature gradient increases the open circuit voltage and short circuit current up to 40 and 5 times, respectively. The simulation of experimental results is also carried out; the simulated results are well matched with experimental results.

Temperature Gradient Measurements by Using Thermoelectric Effect in CNTs-Silicone Adhesive Composite

PubMed Central

Chani, Muhammad Tariq Saeed; Karimov, Kh. S.; Asiri, Abdullah M.; Ahmed, Nisar; Bashir, Muhammad Mehran; Khan, Sher Bahadar; Rub, Malik Abdul; Azum, Naved

2014-01-01

This work presents the fabrication and investigation of thermoelectric cells based on composite of carbon nanotubes (CNT) and silicone adhesive. The composite contains CNT and silicon adhesive 1∶1 by weight. The current-voltage characteristics and dependences of voltage, current and Seebeck coefficient on the temperature gradient of cell were studied. It was observed that with increase in temperature gradient the open circuit voltage, short circuit current and the Seebeck coefficient of the cells increase. Approximately 7 times increase in temperature gradient increases the open circuit voltage and short circuit current up to 40 and 5 times, respectively. The simulation of experimental results is also carried out; the simulated results are well matched with experimental results. PMID:24748375

Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-03-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.

Native temperature regime influences soil response to simulated warming

Treesearch

Timothy G. Whitby; Michael D. Madritch

2013-01-01

Anthropogenic climate change is expected to increase global temperatures and potentially increase soil carbon (C) mineralization, which could lead to a positive feedback between global warming and soil respiration. However the magnitude and spatial variability of belowground responses to warming are not yet fully understood. Some of the variability may depend...

Asphalt Pavement Aging and Temperature Dependent Properties Using Functionally Graded Viscoelastic Model

ERIC Educational Resources Information Center

Dave, Eshan V.

2009-01-01

Asphalt concrete pavements are inherently graded viscoelastic structures. Oxidative aging of asphalt binder and temperature cycling due to climatic conditions being the major cause of non-homogeneity. Current pavement analysis and simulation procedures dwell on the use of layered approach to account for these non-homogeneities. The conventional…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filinov, A.V.; Golubnychiy, V.O.; Bonitz, M.

Extending our previous work [A.V. Filinov et al., J. Phys. A 36, 5957 (2003)], we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: (i) the diagonal Kelbg potential, (ii) the off-diagonal Kelbg potential, (iii) the improved diagonal Kelbg potential, (iv) an effective potential obtained with the Feynman-Kleinert variational principle, and (v) the 'exact' quantum pair potential derived from the two-particle density matrix. For the improved diagonal Kelbg potential, a simple temperature-dependent fit is derived which accurately reproduces the 'exact' pair potential in the whole temperature range. The derivedmore » pseudopotentials are then used in path integral Monte Carlo and molecular-dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about 60 000 K. Finally, we point out an interesting relationship between the quantum potentials and the effective potentials used in density-functional theory.« less

Infrared signatures of the peptide dynamical transition: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Kobus, Maja; Nguyen, Phuong H.; Stock, Gerhard

2010-07-01

Recent two-dimensional infrared (2D-IR) experiments on a short peptide 310-helix in chloroform solvent [E. H. G. Backus et al., J. Phys. Chem. B 113, 13405 (2009)] revealed an intriguing temperature dependence of the homogeneous line width, which was interpreted in terms of a dynamical transition of the peptide. To explain these findings, extensive molecular dynamics simulations at various temperatures were performed in order to construct the free energy landscape of the system. The study recovers the familiar picture of a glass-forming system, which below the glass transition temperature Tg is trapped in various energy basins, while it diffuses freely between these basins above Tg. In fact, one finds at Tg≈270 K a sharp rise of the fluctuations of the backbone dihedral angles, which reflects conformational transitions of the peptide. The corresponding CO frequency fluctuations are found to be a sensitive probe of the peptide conformational dynamics from femtosecond to nanosecond time scales and lead to 2D-IR spectra that qualitatively match the experiment. The calculated homogeneous line width, however, does not show the biphasic temperature dependence observed in experiment.

Role of five-fold symmetry in undercooled Al-Cu binary alloys

NASA Astrophysics Data System (ADS)

Pasturel, A.; Jakse, N.

2018-04-01

We investigate the role of five-fold symmetry (FFS) in undercooled Al1-xCux liquids (x = 0.3 and 0.4) using ab initio molecular dynamics simulations. We show that the structure factors and pair-correlation functions display characteristic features which are compatible with the occurrence of FFS and the emergence of a medium range order (MRO) below a temperature TX located close to the liquidus temperature. Then, we demonstrate that the formation of MRO is associated with a strong increase in local FFS-motifs which become more and more connected with decreasing temperature. From the temperature dependence of dynamic properties, we find that TX corresponds also to the onset of dynamic phenomena, like the non-Arrhenius temperature dependence of transport properties and the emergence of dynamical heterogeneities (DHs). Finally, we clearly identify a relationship between the fivefold topology at the medium-range scale (IMRO) and the spatial distribution of DHs using isoconfigurational ensemble simulations. This questions the direct role of the connectivity of five-fold-based motifs found in IMRO in nucleation of the parent crystalline ground states, namely, Al2Cu and Al3Cu2, which also display local ordering with a significant degree of FFS.

Calibrated simulations of Z opacity experiments that reproduce the experimentally measured plasma conditions

DOE PAGES

Nagayama, T.; Bailey, J. E.; Loisel, G.; ...

2016-02-05

Recently, frequency-resolved iron opacity measurements at electron temperatures of 170–200 eV and electron densities of (0.7 – 4.0) × 10 22 cm –3 revealed a 30–400% disagreement with the calculated opacities [J. E. Bailey et al., Nature (London) 517, 56 (2015)]. The discrepancies have a high impact on astrophysics, atomic physics, and high-energy density physics, and it is important to verify our understanding of the experimental platform with simulations. Reliable simulations are challenging because the temporal and spatial evolution of the source radiation and of the sample plasma are both complex and incompletely diagnosed. In this article, we describe simulationsmore » that reproduce the measured temperature and density in recent iron opacity experiments performed at the Sandia National Laboratories Z facility. The time-dependent spectral irradiance at the sample is estimated using the measured time- and space-dependent source radiation distribution, in situ source-to-sample distance measurements, and a three-dimensional (3D) view-factor code. The inferred spectral irradiance is used to drive 1D sample radiation hydrodynamics simulations. The images recorded by slit-imaged space-resolved spectrometers are modeled by solving radiation transport of the source radiation through the sample. We find that the same drive radiation time history successfully reproduces the measured plasma conditions for eight different opacity experiments. These results provide a quantitative physical explanation for the observed dependence of both temperature and density on the sample configuration. Simulated spectral images for the experiments without the FeMg sample show quantitative agreement with the measured spectral images. The agreement in spectral profile, spatial profile, and brightness provides further confidence in our understanding of the backlight-radiation time history and image formation. Furthermore, these simulations bridge the static-uniform picture of the data interpretation and the dynamic-gradient reality of the experiments, and they will allow us to quantitatively assess the impact of effects neglected in the data interpretation.« less

Turbulence-enhanced bottom melting of a horizontal glacier--lake interface

NASA Astrophysics Data System (ADS)

Keitzl, T.; Mellado, J. P.; Notz, D.

2014-12-01

We use laboratory tank experiments and direct numerical simulations to investigate the meltrates of a horizontal bottom glacier--lake interface as a function of lake temperature. Existing parameterisations of such meltrates are usually based on empirical fits to field observations. To understand the meltrates of an ice--water interface more systematically we study an idealised system in terms of its temperature-driven buoyancy forcing. In such systems, the meltrate can be expressed analytically for a stable stratification. Here we investigate the unstable case and present how the meltrate depends on the lake temperature when the water beneath the ice is overturning and turbulent. We use laboratory tank experiments and direct numerical simulations to study an idealised ice--water boundary. The laboratory tank experiments provide robust observation-based mean-temperature profiles. The numerical simulations provide the full three-dimensional structure of the turbulent flow down to scales not accessible in the laboratory, with a minimum 0.2mm gridspacing. Our laboratory mean-temperature profiles agree well with the numerical simulations and lend credibility to our numerical setup. The structure of the turbulent flow in our simulations is well described by two self-similar subregions, a diffusion-dominated inner layer close to the ice and a turbulence-dominated outer layer far from the ice. We provide an explicit expression for the parameterisation of the meltrate of a horizontal glacier--lake interface as a function of lake temperature.

Comparison of Waste Heat Driven and Electrically Driven Cooling Systems for a High Ambient Temperature, Off-Grid Application

DTIC Science & Technology

2012-12-10

combustion (IC) engine , Type 907, and its dat file was modified to match the expected fuel consumption and performance of the ...temperature output by the AS desorber. Depending on this DB set temperature, fuel would be burned to raise the temperature of the engine exhaust stream...in the simulations, it was based upon experimental data provided for this project indicating the performance of a 3 kW diesel

Temperature-Dependent Implicit-Solvent Model of Polyethylene Glycol in Aqueous Solution.

PubMed

Chudoba, Richard; Heyda, Jan; Dzubiella, Joachim

2017-12-12

A temperature (T)-dependent coarse-grained (CG) Hamiltonian of polyethylene glycol/oxide (PEG/PEO) in aqueous solution is reported to be used in implicit-solvent material models in a wide temperature (i.e., solvent quality) range. The T-dependent nonbonded CG interactions are derived from a combined "bottom-up" and "top-down" approach. The pair potentials calculated from atomistic replica-exchange molecular dynamics simulations in combination with the iterative Boltzmann inversion are postrefined by benchmarking to experimental data of the radius of gyration. For better handling and a fully continuous transferability in T-space, the pair potentials are conveniently truncated and mapped to an analytic formula with three structural parameters expressed as explicit continuous functions of T. It is then demonstrated that this model without further adjustments successfully reproduces other experimentally known key thermodynamic properties of semidilute PEG solutions such as the full equation of state (i.e., T-dependent osmotic pressure) for various chain lengths as well as their cloud point (or collapse) temperature.

Molecular dynamics simulation study of hydrogen bonding in aqueous poly(ethylene oxide) solutions.

PubMed

Smith, G D; Bedrov, D; Borodin, O

2000-12-25

A molecular dynamics simulation study of hydrogen bonding in poly(ethylene oxide) (PEO)/water solutions was performed. PEO-water and water-water hydrogen bonding manifested complex dependence on both composition and temperature. Strong water clustering in concentrated solutions was seen. Saturation of hydrogen bonding at w(p) approximately equal to 0.5 and a dramatic decrease in PEO-water hydrogen bonding with increasing temperature, consistent with experimentally observed closed-loop phase behavior, were observed. Little tendency toward intermolecular bridging of PEO chains by water molecules was seen.

Solar simulators vs outdoor module performance in the Negev Desert

DOE Office of Scientific and Technical Information (OSTI.GOV)

Faiman, D

The power output of photovoltaic cells depends on the intensity of the incoming light, its spectral content and the cell temperature. In order to be able to predict the performance of a pv system, therefore, it is of paramount importance to be able to quantify cell performance in a reproducible manner. The standard laboratory technique for this purpose is to employ a solar simulator and a calibrated reference cell. Such a setup enables module performance to be assessed under constant, standard, illumination and temperature conditions. However, this technique has three inherent weaknesses.

Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2.

PubMed

Anees, P; Valsakumar, M C; Panigrahi, B K

2017-04-19

We delineated the role of thermally excited ripples on the thermal expansion properties of 2D honeycomb materials (free-standing graphene, 2D h-BN, and ML-MoS 2 ), by explicitly carrying out three-dimensional (3D) and two-dimensional (2D) molecular dynamics simulations. In 3D simulations, the in-plane lattice parameter (a-lattice) of graphene and 2D h-BN shows thermal contraction over a wide range of temperatures and exhibits a strong system size dependence. The 2D simulations of the very same system show a reverse trend, where the a-lattice expands in the whole computed temperature range. In contrast to graphene and 2D h-BN, the a-lattice of ML-MoS 2 shows thermal expansion in both 2D and 3D simulations and their system size dependence is marginal. By analyzing the phonon dispersion at 300 K, we found that the discrepancy between 2D and 3D simulations of graphene and 2D h-BN is due to the absence of out-of-plane bending modes (ZA) in 2D simulations, which is responsible for the thermal contraction of the a-lattice at low temperature. Meanwhile, all the phonon modes are present in the 2D phonon dispersion of ML-MoS 2 , which indicates that the origin of the ZA mode is not purely due to the out-of-plane movement of atoms and also its effect on thermal expansion is not significant as found in graphene and 2D h-BN.

Simulating sunflower canopy temperatures to infer root-zone soil water potential

NASA Technical Reports Server (NTRS)

Choudhury, B. J.; Idso, S. B.

1983-01-01

A soil-plant-atmosphere model for sunflower (Helianthus annuus L.), together with clear sky weather data for several days, is used to study the relationship between canopy temperature and root-zone soil water potential. Considering the empirical dependence of stomatal resistance on insolation, air temperature and leaf water potential, a continuity equation for water flux in the soil-plant-atmosphere system is solved for the leaf water potential. The transpirational flux is calculated using Monteith's combination equation, while the canopy temperature is calculated from the energy balance equation. The simulation shows that, at high soil water potentials, canopy temperature is determined primarily by air and dew point temperatures. These results agree with an empirically derived linear regression equation relating canopy-air temperature differential to air vapor pressure deficit. The model predictions of leaf water potential are also in agreement with observations, indicating that measurements of canopy temperature together with a knowledge of air and dew point temperatures can provide a reliable estimate of the root-zone soil water potential.

Simulation of Cooling and Pressure Effects on Inflated Pahoehoe Lava Flows

NASA Technical Reports Server (NTRS)

Glaze, Lori S.; Baloga, Stephen M.

2016-01-01

Pahoehoe lobes are often emplaced by the advance of discrete toes accompanied by inflation of the lobe surface. Many random effects complicate modeling lobe emplacement, such as the location and orientation of toe breakouts, their dimensions, mechanical strength of the crust, micro-topography and a host of other factors. Models that treat the movement of lava parcels as a random walk have explained some of the overall features of emplacement. However, cooling of the surface and internal pressurization of the fluid interior has not been modeled. This work reports lobe simulations that explicitly incorporate 1) cooling of surface lava parcels, 2) the propensity of breakouts to occur at warmer margins that are mechanically weaker than cooler ones, and 3) the influence of internal pressurization associated with inflation. The surface temperature is interpreted as a surrogate for the mechanic strength of the crust at each location and is used to determine the probability of a lava parcel transfer from that location. When only surface temperature is considered, the morphology and dimensions of simulated lobes are indistinguishable from equiprobable simulations. However, inflation within a lobe transmits pressure to all connected fluid locations with the warmer margins being most susceptible to breakouts and expansion. Simulations accounting for internal pressurization feature morphologies and dimensions that are dramatically different from the equiprobable and temperature-dependent models. Even on flat subsurfaces the pressure-dependent model produces elongate lobes with distinct directionality. Observables such as topographic profiles, aspect ratios, and maximum extents should be readily distinguishable in the field.

Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.

PubMed

Ou, Shu-Ching; Cui, Di; Wezowicz, Matthew; Taufer, Michela; Patel, Sandeep

2015-06-15

In this study, we examine the temperature dependence of free energetics of nanotube association using graphical processing unit-enabled all-atom molecular dynamics simulations (FEN ZI) with two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution. Results suggest that the free energy, enthalpy and entropy changes for the association process are all reduced at the high temperature, in agreement with previous investigations using other hydrophobes. Via the decomposition of free energy into individual components, we found that solvent contribution (including water, anion, and cation contributions) is correlated with the spatial distribution of the corresponding species and is influenced distinctly by the temperature. We studied the spatial distribution and the structure of the solvent in different regions: intertube, intratube and the bulk solvent. By calculating the fluctuation of coarse-grained tube-solvent surfaces, we found that tube-water interfacial fluctuation exhibits the strongest temperature dependence. By taking ions to be a solvent-like medium in the absence of water, tube-anion interfacial fluctuation shows similar but weaker dependence on temperature, while tube-cation interfacial fluctuation shows no dependence in general. These characteristics are discussed via the malleability of their corresponding solvation shells relative to the nanotube surface. Hydrogen bonding profiles and tetrahedrality of water arrangement are also computed to compare the structure of solvent in the solvent bulk and intertube region. The hydrophobic confinement induces a relatively lower concentration environment in the intertube region, therefore causing different intertube solvent structures which depend on the tube separation. This study is relevant in the continuing discourse on hydrophobic interactions (as they impact generally a broad class of phenomena in biology, biochemistry, and materials science and soft condensed matter research), and interpretations of hydrophobicity in terms of alternative but parallel signatures such as interfacial fluctuations, dewetting transitions, and enhanced fluctuation probabilities at interfaces. © 2015 Wiley Periodicals, Inc.

Dynamic and structural properties of room-temperature ionic liquids near silica and carbon surfaces.

PubMed

Li, Song; Han, Kee Sung; Feng, Guang; Hagaman, Edward W; Vlcek, Lukas; Cummings, Peter T

2013-08-06

The dynamic and structural properties of a room-temperature ionic liquid (RTIL) 1-butyl-3-methyl-imidazolium(trifluoromethanesulfonimide) ([C4mim][Tf2N]) confined in silica and carbon mesopores were investigated by molecular dynamics (MD) simulations and nuclear magnetic resonance (NMR) experiments. The complex interfacial microstructures of confined [C4mim][Tf2N] are attributed to the distinctive surface features of the silica mesopore. The temperature-dependent diffusion coefficients of [C4mim][Tf2N] confined in the silica or carbon mesopore exhibit divergent behavior. The loading fraction (f = 1.0, 0.5, and 0.25) has a large effect on the magnitude of the diffusion coefficient in the silica pore and displays weaker temperature dependence as the loading fraction decreases. The diffusion coefficients of mesoporous carbon-confined [C4mim][Tf2N] are relatively insensitive to the loading faction and exhibit a temperature dependence that is similar to the bulk dependence at all loading levels. Such phenomena can be attributed to the unique surface heterogeneity, dissimilar interfacial microstructures, and interaction potential profile of RTILs near silica and carbon walls.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xiong, L. H.; Wang, X. D.; Yu, Q.

Temperature-dependent atomistic structure evolution of liquid gallium (Ga) has been investigated by using in situ high energy X-ray diffraction experiment and ab initio molecular dynamics simulation. Both experimental and theoretical results reveal the existence of a liquid structural change around 1000 K in liquid Ga. Below and above this temperature the liquid exhibits differences in activation energy for selfdiffusion, temperature-dependent heat capacity, coordination numbers, density, viscosity, electric resistivity and thermoelectric power, which are reflected from structural changes of the bond-orientational order parameter Q6, fraction of covalent dimers, averaged string length and local atomic packing. This finding will trigger more studiesmore » on the liquid-to-liquid crossover in metallic melts.« less

Baryons in the plasma: In-medium effects and parity doubling

NASA Astrophysics Data System (ADS)

Aarts, Gert; Allton, Chris; de Boni, Davide; Hands, Simon; Jäger, Benjamin; Praki, Chrisanthi; Skullerud, Jon-Ivar

2018-02-01

We investigate the fate of baryons made out of u, d and s quarks in the hadronic gas and the quark-gluon plasma, using nonperturbative lattice simulations, employing the FASTSUManisotropic Nf = 2+1 ensembles. In the confined phase a strong temperature dependence is seen in the masses of the negative-parity groundstates, while the positiveparity groundstate masses are approximately temperature independent, within the error. At high temperature parity doubling emerges. A noticeable effect of the heavier s quark is seen. We give a simple description of the medium-dependent masses for the negativeparity states and speculate on the relevance for heavy-ion phenomenology via the hadron resonance gas.

Temperature dependence of spectral linewidth of InAs/InP quantum dot distributed feedback lasers

NASA Astrophysics Data System (ADS)

Duan, J.; Huang, H.; Schires, K.; Poole, P. J.; Wang, C.; Grillot, F.

2018-02-01

In this paper, we investigate the temperature dependence of spectral linewidth of InAs/InP quantum dot distributed feedback lasers. In comparison with their quantum well counterparts, results show that quantum dot lasers have spectral linewidths rather insensitive to the temperature with minimum values below 200 kHz in the range of 283K to 303K. The experimental results are also well confirmed by numerical simulations. Overall, this work shows that quantum dot lasers are excellent candidates for various applications such as coherent communication systems, high-resolution spectroscopy, high purity photonic microwave generation and on-chip atomic clocks.

Simulation studies of chemical erosion on carbon based materials at elevated temperatures

NASA Astrophysics Data System (ADS)

Kenmotsu, T.; Kawamura, T.; Li, Zhijie; Ono, T.; Yamamura, Y.

1999-06-01

We simulated the fluence dependence of methane reaction yield in carbon with hydrogen bombardment using the ACAT-DIFFUSE code. The ACAT-DIFFUSE code is a simulation code based on a Monte Carlo method with a binary collision approximation and on solving diffusion equations. The chemical reaction model in carbon was studied by Roth or other researchers. Roth's model is suitable for the steady state methane reaction. But this model cannot estimate the fluence dependence of the methane reaction. Then, we derived an empirical formula based on Roth's model for methane reaction. In this empirical formula, we assumed the reaction region where chemical sputtering due to methane formation takes place. The reaction region corresponds to the peak range of incident hydrogen distribution in the target material. We adopted this empirical formula to the ACAT-DIFFUSE code. The simulation results indicate the similar fluence dependence compared with the experiment result. But, the fluence to achieve the steady state are different between experiment and simulation results.

Molecular dynamics simulation of UO2 nanocrystals melting under isolated and periodic boundary conditions

NASA Astrophysics Data System (ADS)

Boyarchenkov, A. S.; Potashnikov, S. I.; Nekrasov, K. A.; Kupryazhkin, A. Ya.

2012-08-01

Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic boundary conditions (PBC) were explored. Using barostat under PBC the pressure dependences of melting point were obtained. These curves intersected zero near -20 GPa, saturated near 25 GPa and increased nonlinearly in between. Using simulation of surface under isolated boundary conditions (IBC) recommended melting temperature and density jump were successfully reproduced. However, the heat of fusion is still underestimated. These melting characteristics were calculated for nanocrystals of cubic shape in the range of 768-49 152 particles (volume range of 10-1000 nm3). The obtained reciprocal size dependences decreased nonlinearly. Linear and parabolic extrapolations to macroscopic values are considered. The parabolic one is found to be better suited for analysis of the data on temperature and heat of melting.

Simulation of current-filament dynamics and relaxation in the Pegasus Spherical Tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

O'Bryan, J. B.; Sovinec, C. R.; Bird, T. M.

Nonlinear numerical computation is used to investigate the relaxation of non-axisymmetric current-channels from washer-gun plasma sources into 'tokamak-like' plasmas in the Pegasus toroidal experiment [Eidietis et al. J. Fusion Energy 26, 43 (2007)]. Resistive MHD simulations with the NIMROD code [Sovinec et al. Phys. Plasmas 10(5), 1727-1732 (2003)] utilize ohmic heating, temperature-dependent resistivity, and anisotropic, temperature-dependent thermal conduction corrected for regions of low magnetization to reproduce critical transport effects. Adjacent passes of the simulated current-channel attract and generate strong reversed current sheets that suggest magnetic reconnection. With sufficient injected current, adjacent passes merge periodically, releasing axisymmetric current rings from themore » driven channel. The current rings have not been previously observed in helicity injection for spherical tokamaks, and as such, provide a new phenomenological understanding for filament relaxation in Pegasus. After large-scale poloidal-field reversal, a hollow current profile and significant poloidal flux amplification accumulate over many reconnection cycles.« less

Simulated body temperature rhythms reveal the phase-shifting behavior and plasticity of mammalian circadian oscillators.

PubMed

Saini, Camille; Morf, Jörg; Stratmann, Markus; Gos, Pascal; Schibler, Ueli

2012-03-15

The circadian pacemaker in the suprachiasmatic nuclei (SCN) of the hypothalamus maintains phase coherence in peripheral cells through metabolic, neuronal, and humoral signaling pathways. Here, we investigated the role of daily body temperature fluctuations as possible systemic cues in the resetting of peripheral oscillators. Using precise temperature devices in conjunction with real-time monitoring of the bioluminescence produced by circadian luciferase reporter genes, we showed that simulated body temperature cycles of mice and even humans, with daily temperature differences of only 3°C and 1°C, respectively, could gradually synchronize circadian gene expression in cultured fibroblasts. The time required for establishing the new steady-state phase depended on the reporter gene, but after a few days, the expression of each gene oscillated with a precise phase relative to that of the temperature cycles. Smooth temperature oscillations with a very small amplitude could synchronize fibroblast clocks over a wide temperature range, and such temperature rhythms were also capable of entraining gene expression cycles to periods significantly longer or shorter than 24 h. As revealed by genetic loss-of-function experiments, heat-shock factor 1 (HSF1), but not HSF2, was required for the efficient synchronization of fibroblast oscillators to simulated body temperature cycles.

Simulated body temperature rhythms reveal the phase-shifting behavior and plasticity of mammalian circadian oscillators

PubMed Central

Saini, Camille; Morf, Jörg; Stratmann, Markus; Gos, Pascal; Schibler, Ueli

2012-01-01

The circadian pacemaker in the suprachiasmatic nuclei (SCN) of the hypothalamus maintains phase coherence in peripheral cells through metabolic, neuronal, and humoral signaling pathways. Here, we investigated the role of daily body temperature fluctuations as possible systemic cues in the resetting of peripheral oscillators. Using precise temperature devices in conjunction with real-time monitoring of the bioluminescence produced by circadian luciferase reporter genes, we showed that simulated body temperature cycles of mice and even humans, with daily temperature differences of only 3°C and 1°C, respectively, could gradually synchronize circadian gene expression in cultured fibroblasts. The time required for establishing the new steady-state phase depended on the reporter gene, but after a few days, the expression of each gene oscillated with a precise phase relative to that of the temperature cycles. Smooth temperature oscillations with a very small amplitude could synchronize fibroblast clocks over a wide temperature range, and such temperature rhythms were also capable of entraining gene expression cycles to periods significantly longer or shorter than 24 h. As revealed by genetic loss-of-function experiments, heat-shock factor 1 (HSF1), but not HSF2, was required for the efficient synchronization of fibroblast oscillators to simulated body temperature cycles. PMID:22379191

Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations.

PubMed

Linke, Max; Köfinger, Jürgen; Hummer, Gerhard

2018-06-07

We show that the rotational dynamics of proteins and nucleic acids determined from molecular dynamics simulations under periodic boundary conditions suffer from significant finite-size effects. We remove the box-size dependence of the rotational diffusion coefficients by adding a hydrodynamic correction k B T/6 ηV with k B Boltzmann's constant, T the absolute temperature, η the solvent shear viscosity, and V the box volume. We show that this correction accounts for the finite-size dependence of the rotational diffusion coefficients of horse-heart myoglobin and a B-DNA dodecamer in aqueous solution. The resulting hydrodynamic radii are in excellent agreement with experiment.

The Predictability of Near-Coastal Currents Using a Baroclinic Unstructured Grid Model

DTIC Science & Technology

2011-12-28

clinic simulations. ADCIRC solves the time-dependent scalar transport equation for salinity and temperature. Through the equation of state...described by McDougall ct al. (2003), ADCIRC uses the temperature, salinity , and pressure in determining the density field. In order to avoid spurious...model. 2.3 Initialization and boundary forcing Temperature, salinity , elevation, and velocity fields from a regional ocean model are needed both to

Statistical time-dependent model for the interstellar gas

NASA Technical Reports Server (NTRS)

Gerola, H.; Kafatos, M.; Mccray, R.

1974-01-01

We present models for temperature and ionization structure of low, uniform-density (approximately 0.3 per cu cm) interstellar gas in a galactic disk which is exposed to soft X rays from supernova outbursts occurring randomly in space and time. The structure was calculated by computing the time record of temperature and ionization at a given point by Monte Carlo simulation. The calculation yields probability distribution functions for ionized fraction, temperature, and their various observable moments. These time-dependent models predict a bimodal temperature distribution of the gas that agrees with various observations. Cold regions in the low-density gas may have the appearance of clouds in 21-cm absorption. The time-dependent model, in contrast to the steady-state model, predicts large fluctuations in ionization rate and the existence of cold (approximately 30 K), ionized (ionized fraction equal to about 0.1) regions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yujie; Gong, Sha; Wang, Zhen

The thermodynamic and kinetic parameters of an RNA base pair were obtained through a long-time molecular dynamics simulation of the opening-closing switch process of the base pair near its melting temperature. The thermodynamic parameters were in good agreement with the nearest-neighbor model. The opening rates showed strong temperature dependence, however, the closing rates showed only weak temperature dependence. The transition path time was weakly temperature dependent and was insensitive to the energy barrier. The diffusion constant exhibited super-Arrhenius behavior. The free energy barrier of breaking a single base stack results from the enthalpy increase, ΔH, caused by the disruption ofmore » hydrogen bonding and base-stacking interactions. The free energy barrier of base pair closing comes from the unfavorable entropy loss, ΔS, caused by the restriction of torsional angles. These results suggest that a one-dimensional free energy surface is sufficient to accurately describe the dynamics of base pair opening and closing, and the dynamics are Brownian.« less

Molecular driving forces behind the tetrahydrofuran–water miscibility gap

DOE PAGES

Smith, Micholas Dean; Mostofian, Barmak; Petridis, Loukas; ...

2016-01-06

The tetrahydrofuran water binary system exhibits an unusual closed-loop miscibility gap (transitions from a miscible regime to an immiscible regime back to another miscible regime as the temperature increases). Here, using all-atom molecular dynamics simulations, we probe the structural and dynamical behavior of the binary system in the temperature regime of this gap at four different mass ratios, and we compare the behavior of bulk water and tetrahydrofuran. The changes in structure and dynamics observed in the simulations indicate that the temperature region associated with the miscibility gap is distinctive. Within the miscibility-gap temperature region, the self diffusion of watermore » is significantly altered and the second virial coefficients (pair interaction strengths) show parabolic-like behavior. Altogether, the results suggest that the gap is the result of differing trends with temperature of minor structural changes, which produces interaction virials with parabolic temperature dependence near the miscibility gap.« less

Benchmarking FEniCS for mantle convection simulations

NASA Astrophysics Data System (ADS)

Vynnytska, L.; Rognes, M. E.; Clark, S. R.

2013-01-01

This paper evaluates the usability of the FEniCS Project for mantle convection simulations by numerical comparison to three established benchmarks. The benchmark problems all concern convection processes in an incompressible fluid induced by temperature or composition variations, and cover three cases: (i) steady-state convection with depth- and temperature-dependent viscosity, (ii) time-dependent convection with constant viscosity and internal heating, and (iii) a Rayleigh-Taylor instability. These problems are modeled by the Stokes equations for the fluid and advection-diffusion equations for the temperature and composition. The FEniCS Project provides a novel platform for the automated solution of differential equations by finite element methods. In particular, it offers a significant flexibility with regard to modeling and numerical discretization choices; we have here used a discontinuous Galerkin method for the numerical solution of the advection-diffusion equations. Our numerical results are in agreement with the benchmarks, and demonstrate the applicability of both the discontinuous Galerkin method and FEniCS for such applications.

Radiative consequences of low-temperature infrared refractive indices for supercooled water clouds

NASA Astrophysics Data System (ADS)

Rowe, P. M.; Neshyba, S.; Walden, V. P.

2013-07-01

Simulations of cloud radiative properties for climate modeling and remote sensing rely on accurate knowledge of the complex refractive index (CRI) of water. Although conventional algorithms employ a temperature independent assumption (TIA), recent infrared measurements of supercooled water have demonstrated that the CRI becomes increasingly ice-like at lower temperatures. Here, we assess biases that result from ignoring this temperature dependence. We show that TIA-based cloud retrievals introduce spurious ice into pure, supercooled clouds, or underestimate cloud thickness and droplet size. TIA-based downwelling radiative fluxes are lower than those for the temperature-dependent CRI by as much as 1.7 W m-2 (in cold regions), while top-of-atmosphere fluxes are higher by as much as 3.4 W m-2 (in warm regions). Proper accounting of the temperature dependence of the CRI, therefore, leads to significantly greater local greenhouse warming due to supercooled clouds than previously predicted. The current experimental uncertainty in the CRI at low temperatures must be reduced to properly account for supercooled clouds in both climate models and cloud property retrievals.

Radiative consequences of low-temperature infrared refractive indices for supercooled water clouds

NASA Astrophysics Data System (ADS)

Rowe, P. M.; Neshyba, S.; Walden, V. P.

2013-12-01

Simulations of cloud radiative properties for climate modeling and remote sensing rely on accurate knowledge of the complex refractive index (CRI) of water. Although conventional algorithms employ a temperature-independent assumption (TIA), recent infrared measurements of supercooled water have demonstrated that the CRI becomes increasingly ice-like at lower temperatures. Here, we assess biases that result from ignoring this temperature dependence. We show that TIA-based cloud retrievals introduce spurious ice into pure, supercooled clouds, or underestimate cloud optical thickness and droplet size. TIA-based downwelling radiative fluxes are lower than those for the temperature-dependent CRI by as much as 1.7 W m-2 (in cold regions), while top-of-atmosphere fluxes are higher by as much as 3.4 W m-2 (in warm regions). Proper accounting of the temperature dependence of the CRI, therefore, leads to significantly greater local greenhouse warming due to supercooled clouds than previously predicted. The current experimental uncertainty in the CRI at low temperatures must be reduced to account for supercooled clouds properly in both climate models and cloud-property retrievals.

Evaluation of East Asian climatology as simulated by seven coupled models

NASA Astrophysics Data System (ADS)

Jiang, Dabang; Wang, Huijun; Lang, Xianmei

2005-07-01

Using observation and reanalysis data throughout 1961 1990, the East Asian surface air temperature, precipitation and sea level pressure climatology as simulated by seven fully coupled atmosphere-ocean models, namely CCSR/NIES, CGCM2, CSIRO-Mk2, ECHAM4/OPYC3, GFDL-R30, HadCM3, and NCAR-PCM, are systematically evaluated in this study. It is indicated that the above models can successfully reproduce the annual and seasonal surface air temperature and precipitation climatology in East Asia, with relatively good performance for boreal autumn and annual mean. The models’ ability to simulate surface air temperature is more reliable than precipitation. In addition, the models can dependably capture the geographical distribution pattern of annual, boreal winter, spring and autumn sea level pressure in East Asia. In contrast, relatively large simulation errors are displayed when simulated boreal summer sea level pressure is compared with reanalysis data in East Asia. It is revealed that the simulation errors for surface air temperature, precipitation and sea level pressure are generally large over and around the Tibetan Plateau. No individual model is best in every aspect. As a whole, the ECHAM4/OPYC3 and HadCM3 performances are much better, whereas the CGCM2 is relatively poorer in East Asia. Additionally, the seven-model ensemble mean usually shows a relatively high reliability.

Unraveling the temperature and voltage dependence of magnetic field effects in organic semiconductors

NASA Astrophysics Data System (ADS)

Janssen, Paul; Wouters, Steinar H. W.; Cox, Matthijs; Koopmans, Bert

2013-11-01

In recent years, it was discovered that the current through an organic semiconductor, sandwiched between two non-magnetic electrodes, can be changed significantly by applying a small magnetic field. This surprisingly large magnetoresistance effect, often dubbed as organic magnetoresistance (OMAR), has puzzled the young field of organic spintronics during the last decade. Here, we present a detailed study on the voltage and temperature dependence of OMAR, aiming to unravel the lineshapes of the magnetic field effects and thereby gain a deeper fundamental understanding of the underlying microscopic mechanism. Using a full quantitative analysis of the lineshapes, we are able to extract all linewidth parameters and the voltage and temperature dependencies are explained with a recently proposed trion mechanism. Moreover, explicit microscopic simulations show a qualitative agreement to the experimental results.

The temperature dependence of atomic incorporation characteristics in growing GaInNAs films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jingling; Gao, Fangliang; Wen, Lei

We have systematically studied the temperature dependence of incorporation characteristics of nitrogen (N) and indium (In) in growing GaInNAs films. With the implementation of Monte-Carlo simulation, the low N adsorption energy (−0.10 eV) is demonstrated. To understand the atomic incorporation mechanism, temperature dependence of interactions between Group-III and V elements are subsequently discussed. We find that the In incorporation behaviors rather than that of N are more sensitive to the T{sub g}, which can be experimentally verified by exploring the compositional modulation and structural changes of the GaInNAs films by means of high-resolution X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscope,more » and secondary ion mass spectroscopy.« less

Computer simulation of the coffee leaf miner using sexual Penna aging model

NASA Astrophysics Data System (ADS)

de Oliveira, A. C. S.; Martins, S. G. F.; Zacarias, M. S.

2008-01-01

Forecast models based on climatic conditions are of great interest in Integrated Pest Management (IPM) programs. The success of these models depends, among other factors, on the knowledge of the temperature effect on the pests’ population dynamics. In this direction, a computer simulation was made for the population dynamics of the coffee leaf miner, L. coffeella, at different temperatures, considering experimental data relative to the pest. The age structure was inserted into the dynamics through sexual Penna Model. The results obtained, such as life expectancy, growth rate and annual generations’ number, in agreement to those in laboratory and field conditions, show that the simulation can be used as a forecast model for controlling L. coffeella.

Fiber Bragg grating temperature sensors in a 6.5-MW generator exciter bridge and the development and simulation of its thermal model.

PubMed

de Morais Sousa, Kleiton; Probst, Werner; Bortolotti, Fernando; Martelli, Cicero; da Silva, Jean Carlos Cardozo

2014-09-05

This work reports the thermal modeling and characterization of a thyristor. The thyristor is used in a 6.5-MW generator excitation bridge. Temperature measurements are performed using fiber Bragg grating (FBG) sensors. These sensors have the benefits of being totally passive and immune to electromagnetic interference and also multiplexed in a single fiber. The thyristor thermal model consists of a second order equivalent electric circuit, and its power losses lead to an increase in temperature, while the losses are calculated on the basis of the excitation current in the generator. Six multiplexed FBGs are used to measure temperature and are embedded to avoid the effect of the strain sensitivity. The presented results show a relationship between field current and temperature oscillation and prove that this current can be used to determine the thermal model of a thyristor. The thermal model simulation presents an error of 1.5 °C, while the FBG used allows for the determination of the thermal behavior and the field current dependence. Since the temperature is a function of the field current, the corresponding simulation can be used to estimate the temperature in the thyristors.

Fiber Bragg Grating Temperature Sensors in a 6.5-MW Generator Exciter Bridge and the Development and Simulation of Its Thermal Model

PubMed Central

de Morais Sousa, Kleiton; Probst, Werner; Bortolotti, Fernando; Martelli, Cicero; da Silva, Jean Carlos Cardozo

2014-01-01

This work reports the thermal modeling and characterization of a thyristor. The thyristor is used in a 6.5-MW generator excitation bridge. Temperature measurements are performed using fiber Bragg grating (FBG) sensors. These sensors have the benefits of being totally passive and immune to electromagnetic interference and also multiplexed in a single fiber. The thyristor thermal model consists of a second order equivalent electric circuit, and its power losses lead to an increase in temperature, while the losses are calculated on the basis of the excitation current in the generator. Six multiplexed FBGs are used to measure temperature and are embedded to avoid the effect of the strain sensitivity. The presented results show a relationship between field current and temperature oscillation and prove that this current can be used to determine the thermal model of a thyristor. The thermal model simulation presents an error of 1.5 °C, while the FBG used allows for the determination of the thermal behavior and the field current dependence. Since the temperature is a function of the field current, the corresponding simulation can be used to estimate the temperature in the thyristors. PMID:25198007

Ab initio determination of effective electron-phonon coupling factor in copper

NASA Astrophysics Data System (ADS)

Ji, Pengfei; Zhang, Yuwen

2016-04-01

The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics.

PubMed

Horsch, Martin; Vrabec, Jadran; Bernreuther, Martin; Grottel, Sebastian; Reina, Guido; Wix, Andrea; Schaber, Karlheinz; Hasse, Hans

2008-04-28

Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a 10(6) particles were conducted with a massively parallel MD program. This leads to reliable statistics and makes nucleation rates down to the order of 10(30) m(-3) s(-1) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the modification of Laaksonen, Ford, and Kulmala (LFK) which introduces a size dependence of the specific surface energy. CNT describes the nucleation of ethane and carbon dioxide excellently over the entire studied temperature range, whereas LFK provides a better approach to methane at low temperatures.

Some tests of flat plate photovoltaic module cell temperatures in simulated field conditions

NASA Technical Reports Server (NTRS)

Griffith, J. S.; Rathod, M. S.; Paslaski, J.

1981-01-01

The nominal operating cell temperature (NOCT) of solar photovoltaic (PV) modules is an important characteristic. Typically, the power output of a PV module decreases 0.5% per deg C rise in cell temperature. Several tests were run with artificial sun and wind to study the parametric dependencies of cell temperature on wind speed and direction and ambient temperature. It was found that the cell temperature is extremely sensitive to wind speed, moderately so to wind direction and rather insensitive to ambient temperature. Several suggestions are made to obtain data more typical of field conditions.

Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer.

PubMed

Świderek, Katarzyna; Arafet, Kemel; Kohen, Amnon; Moliner, Vicent

2017-03-14

Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these processes. In this paper, the hydride-transfer step catalyzed by thymidylate synthase (TSase) is studied by examining hybrid quantum mechanics/molecular mechanics (QM/MM) potentials via multiple semiempirical methods and the M06-2X hybrid density functional. Calculations of protium and tritium transfer in these reactions across a range of temperatures allowed calculation of the temperature dependence of kinetic isotope effects (KIE). Dynamics and quantum-tunneling effects are revealed to have little effect on the reaction rate, but are significant in determining the KIEs and their temperature dependence. A good agreement with experiments is found, especially when computed for RM1/MM simulations. The small temperature dependence of quantum tunneling corrections and the quasiclassical contribution term cancel each other, while the recrossing transmission coefficient seems to be temperature-independent over the interval of 5-40 °C.

Numerical simulation of fluid flow around a scramaccelerator projectile

NASA Technical Reports Server (NTRS)

Pepper, Darrell W.; Humphrey, Joseph W.; Sobota, Thomas H.

1991-01-01

Numerical simulations of the fluid motion and temperature distribution around a 'scramaccelerator' projectile are obtained for Mach numbers in the 5-10 range. A finite element method is used to solve the equations of motion for inviscid and viscous two-dimensional or axisymmetric compressible flow. The time-dependent equations are solved explicitly, using bilinear isoparametric quadrilateral elements, mass lumping, and a shock-capturing Petrov-Galerkin formulation. Computed results indicate that maintaining on-design performance for controlling and stabilizing oblique detonation waves is critically dependent on projectile shape and Mach number.

Application of the time-temperature superposition principle to the mechanical characterization of elastomeric adhesives for crash simulation purposes

NASA Astrophysics Data System (ADS)

Rauh, A.; Hinterhölzl, R.; Drechsler, K.

2012-05-01

In the automotive industry, finite element simulation is widely used to ensure crashworthiness. Mechanical material data over wide strain rate and temperature ranges are required as a basis. This work proposes a method reducing the cost of mechanical material characterization by using the time-temperature superposition principle on elastomeric adhesives. The method is based on the time and temperature interdependence which is characteristic for mechanical properties of polymers. Based on the assumption that polymers behave similarly at high strain rates and at low temperatures, a temperature-dominated test program is suggested, which can be used to deduce strain rate dependent material behavior at different reference temperatures. The temperature shift factor is found by means of dynamic mechanical analysis according to the WLF-equation, named after Williams, Landel and Ferry. The principle is applied to the viscoelastic properties as well as to the failure properties of the polymer. The applicability is validated with high strain rate tests.

MHD simulation of plasma compression experiments

NASA Astrophysics Data System (ADS)

Reynolds, Meritt; Barsky, Sandra; de Vietien, Peter

2017-10-01

General Fusion (GF) is working to build a magnetized target fusion (MTF) power plant based on compression of magnetically-confined plasma by liquid metal. GF is testing this compression concept by collapsing solid aluminum liners onto plasmas formed by coaxial helicity injection in a series of experiments called PCS (Plasma Compression, Small). We simulate the PCS experiments using the finite-volume MHD code VAC. The single-fluid plasma model includes temperature-dependent resistivity and anisotropic heat transport. The time-dependent curvilinear mesh for MHD simulation is derived from LS-DYNA simulations of actual field tests of liner implosion. We will discuss how 3D simulations reproduced instability observed in the PCS13 experiment and correctly predicted stabilization of PCS14 by ramping the shaft current during compression. We will also present a comparison of simulated Mirnov and x-ray diagnostics with experimental measurements indicating that PCS14 compressed well to a linear compression ratio of 2.5:1.

A general strategy for performing temperature-programming in high performance liquid chromatography--further improvements in the accuracy of retention time predictions of segmented temperature gradients.

PubMed

Wiese, Steffen; Teutenberg, Thorsten; Schmidt, Torsten C

2012-01-27

In the present work it is shown that the linear elution strength (LES) model which was adapted from temperature-programming gas chromatography (GC) can also be employed for systematic method development in high-temperature liquid chromatography (HT-HPLC). The ability to predict isothermal retention times based on temperature-gradient as well as isothermal input data was investigated. For a small temperature interval of ΔT=40°C, both approaches result in very similar predictions. Average relative errors of predicted retention times of 2.7% and 1.9% were observed for simulations based on isothermal and temperature-gradient measurements, respectively. Concurrently, it was investigated whether the accuracy of retention time predictions of segmented temperature gradients can be further improved by temperature dependent calculation of the parameter S(T) of the LES relationship. It was found that the accuracy of retention time predictions of multi-step temperature gradients can be improved to around 1.5%, if S(T) was also calculated temperature dependent. The adjusted experimental design making use of four temperature-gradient measurements was applied for systematic method development of selected food additives by high-temperature liquid chromatography. Method development was performed within a temperature interval from 40°C to 180°C using water as mobile phase. Two separation methods were established where selected food additives were baseline separated. In addition, a good agreement between simulation and experiment was observed, because an average relative error of predicted retention times of complex segmented temperature gradients less than 5% was observed. Finally, a schedule of recommendations to assist the practitioner during systematic method development in high-temperature liquid chromatography was established. Copyright © 2011 Elsevier B.V. All rights reserved.

Similarity between turbulent kinetic energy and temperature spectra in the near-wall region

NASA Technical Reports Server (NTRS)

Antonia, R. A.; Kim, J.

1991-01-01

The similarity between turbulent kinetic energy and temperature spectra, previously confirmed using experimental data in various turbulent shear flows, is validated in the near-wall region using direct numerical simulation data in a fully developed turbulent channel flow. The dependence of this similarity on the molecular Prandtl number is also examined.

An ultrasound-based system for temperature distribution measurements in injection moulding: system design, simulations and off-line test measurements in water

NASA Astrophysics Data System (ADS)

Praher, Bernhard; Straka, Klaus; Steinbichler, Georg

2013-08-01

The polymer melt temperature in the screw ante-chamber of an injection moulding machine influences a number of parameters during the polymer process and therefore the final product quality. For measurement of this temperature, a sensor must be non-invasive (because of the axial moved screw during the injection of the plasticized polymer into the mould) and withstand the high pressure (>1000 bar) and temperature (>200 °C) during the injection moulding process. It is well known that the temperature of the polymer melt in the screw ante-chamber is inhomogeneous, and for that reason the sensor system must be able to measure the temperature spatially resolved. Due to the fact that sound velocity is temperature dependent, we developed a non-invasive tomography system using the transit times of ultrasonic pulses along different sound paths for calculating the temperature distribution in a polymer melt. Simulation results and example experiments at a test measurement setup are shown. Moreover, different strategies for the ultrasonic probe design (buffer rods, generation of wide beam angle) are discussed. The results of the proposed system are important for the validation of numerical simulations, a better understanding of the plasticizing process and can be used for the input of a novel temperature control system.

Temperature-dependent phase behaviour of tetrahydrofuran–water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass

DOE PAGES

Smith, Micholas Dean; Cai, Charles M.; Cheng, Xiaolin; ...

2018-03-06

Xylose, Xylan, Hemicellulose, CELF, THF, Co-solvent, Pretreatment, Biomass ABSTRACT: Xylan is an important polysaccharide found in the hemicellulose fraction of lignocellulosic biomass that can be hydrolysed to xylose and further dehydrated to the furfural, an important renewable platform fuel precursor. Here, pairing molecular simulation and experimental evidences, we reveal how the unique temperature-dependent phase behaviour of water-tetrahydrofuran (THF) co-solvent can delay xylan solubilization to synergistically improve catalytic co-processing of biomass to furfural and 5-HMF. Our results indicate, based on polymer correlations between polymer conformational behaviour and solvent quality, that both co-solvent and aqueous environments serve as ‘good’ solvents for xylan.more » Interestingly, the simulations also revealed that unlike other cell-wall components (i.e., lignin and cellulose), the make-up of the solvation shell of xylan in THF-water is dependent on the temperature-phase behaviour. At temperatures between 333K and 418K, THF and water become immiscible, and THF is evacuated from the solvation shell of xylan, while above and below this temperature range, THF and water are both present in the polysaccharide’s solvation shell. This suggested that the solubilization of xylan in THF-water may be similar to aqueous-only solutions at temperatures between 333K and 418K and different outside this range. Experimental reactions on beachwood xylan corroborate this hypothesis by demonstrating 2-fold reduction of xylan solubilization in THF-water within a miscible temperature regime (445K) and unchanged solubilization within an immiscible regime (400K). Translating this phase-dependent behaviour to processing of maple wood chips, we demonstrate how the weaker xylan solvation in THF-water under miscible conditions can delay furfural production from xylose, allowing 5-HMF production from cellulose to “catch-up” such that their high yield production from biomass can be synergized in a single pot reaction.« less

Temperature-dependent phase behaviour of tetrahydrofuran–water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Micholas Dean; Cai, Charles M.; Cheng, Xiaolin

Xylose, Xylan, Hemicellulose, CELF, THF, Co-solvent, Pretreatment, Biomass ABSTRACT: Xylan is an important polysaccharide found in the hemicellulose fraction of lignocellulosic biomass that can be hydrolysed to xylose and further dehydrated to the furfural, an important renewable platform fuel precursor. Here, pairing molecular simulation and experimental evidences, we reveal how the unique temperature-dependent phase behaviour of water-tetrahydrofuran (THF) co-solvent can delay xylan solubilization to synergistically improve catalytic co-processing of biomass to furfural and 5-HMF. Our results indicate, based on polymer correlations between polymer conformational behaviour and solvent quality, that both co-solvent and aqueous environments serve as ‘good’ solvents for xylan.more » Interestingly, the simulations also revealed that unlike other cell-wall components (i.e., lignin and cellulose), the make-up of the solvation shell of xylan in THF-water is dependent on the temperature-phase behaviour. At temperatures between 333K and 418K, THF and water become immiscible, and THF is evacuated from the solvation shell of xylan, while above and below this temperature range, THF and water are both present in the polysaccharide’s solvation shell. This suggested that the solubilization of xylan in THF-water may be similar to aqueous-only solutions at temperatures between 333K and 418K and different outside this range. Experimental reactions on beachwood xylan corroborate this hypothesis by demonstrating 2-fold reduction of xylan solubilization in THF-water within a miscible temperature regime (445K) and unchanged solubilization within an immiscible regime (400K). Translating this phase-dependent behaviour to processing of maple wood chips, we demonstrate how the weaker xylan solvation in THF-water under miscible conditions can delay furfural production from xylose, allowing 5-HMF production from cellulose to “catch-up” such that their high yield production from biomass can be synergized in a single pot reaction.« less

Freezing point depression in model Lennard-Jones solutions

NASA Astrophysics Data System (ADS)

Koschke, Konstantin; Jörg Limbach, Hans; Kremer, Kurt; Donadio, Davide

2015-09-01

Crystallisation of liquid solutions is of uttermost importance in a wide variety of processes in materials, atmospheric and food science. Depending on the type and concentration of solutes the freezing point shifts, thus allowing control on the thermodynamics of complex fluids. Here we investigate the basic principles of solute-induced freezing point depression by computing the melting temperature of a Lennard-Jones fluid with low concentrations of solutes, by means of equilibrium molecular dynamics simulations. The effect of solvophilic and weakly solvophobic solutes at low concentrations is analysed, scanning systematically the size and the concentration. We identify the range of parameters that produce deviations from the linear dependence of the freezing point on the molal concentration of solutes, expected for ideal solutions. Our simulations allow us also to link the shifts in coexistence temperature to the microscopic structure of the solutions.

Impacts of correcting the inter-variable correlation of climate model outputs on hydrological modeling

NASA Astrophysics Data System (ADS)

Chen, Jie; Li, Chao; Brissette, François P.; Chen, Hua; Wang, Mingna; Essou, Gilles R. C.

2018-05-01

Bias correction is usually implemented prior to using climate model outputs for impact studies. However, bias correction methods that are commonly used treat climate variables independently and often ignore inter-variable dependencies. The effects of ignoring such dependencies on impact studies need to be investigated. This study aims to assess the impacts of correcting the inter-variable correlation of climate model outputs on hydrological modeling. To this end, a joint bias correction (JBC) method which corrects the joint distribution of two variables as a whole is compared with an independent bias correction (IBC) method; this is considered in terms of correcting simulations of precipitation and temperature from 26 climate models for hydrological modeling over 12 watersheds located in various climate regimes. The results show that the simulated precipitation and temperature are considerably biased not only in the individual distributions, but also in their correlations, which in turn result in biased hydrological simulations. In addition to reducing the biases of the individual characteristics of precipitation and temperature, the JBC method can also reduce the bias in precipitation-temperature (P-T) correlations. In terms of hydrological modeling, the JBC method performs significantly better than the IBC method for 11 out of the 12 watersheds over the calibration period. For the validation period, the advantages of the JBC method are greatly reduced as the performance becomes dependent on the watershed, GCM and hydrological metric considered. For arid/tropical and snowfall-rainfall-mixed watersheds, JBC performs better than IBC. For snowfall- or rainfall-dominated watersheds, however, the two methods behave similarly, with IBC performing somewhat better than JBC. Overall, the results emphasize the advantages of correcting the P-T correlation when using climate model-simulated precipitation and temperature to assess the impact of climate change on watershed hydrology. However, a thorough validation and a comparison with other methods are recommended before using the JBC method, since it may perform worse than the IBC method for some cases due to bias nonstationarity of climate model outputs.

Modeling temperature entrainment of circadian clocks using the Arrhenius equation and a reconstructed model from Chlamydomonas reinhardtii.

PubMed

Heiland, Ines; Bodenstein, Christian; Hinze, Thomas; Weisheit, Olga; Ebenhoeh, Oliver; Mittag, Maria; Schuster, Stefan

2012-06-01

Endogenous circadian rhythms allow living organisms to anticipate daily variations in their natural environment. Temperature regulation and entrainment mechanisms of circadian clocks are still poorly understood. To better understand the molecular basis of these processes, we built a mathematical model based on experimental data examining temperature regulation of the circadian RNA-binding protein CHLAMY1 from the unicellular green alga Chlamydomonas reinhardtii, simulating the effect of temperature on the rates by applying the Arrhenius equation. Using numerical simulations, we demonstrate that our model is temperature-compensated and can be entrained to temperature cycles of various length and amplitude. The range of periods that allow entrainment of the model depends on the shape of the temperature cycles and is larger for sinusoidal compared to rectangular temperature curves. We show that the response to temperature of protein (de)phosphorylation rates play a key role in facilitating temperature entrainment of the oscillator in Chlamydomonas reinhardtii. We systematically investigated the response of our model to single temperature pulses to explain experimentally observed phase response curves.

Exploration of the Structure of the High Temperature Phase of the Hexagonal RMnO3 System

NASA Astrophysics Data System (ADS)

Wu, T.; Tyson, T. A.; Zhang, H.; Yu, T.; Page, K.; Ghose, S.

Temperature dependent structural studies of the high temperature phase of hexagonal RMnO3 systems have been conducted. Both long range and local structural probes have been utilized. Discussions of the appropriate space groups and local distortions relevant to length scale will be given. Ab initio MD simulations are used to interpret the observations. This work is supported by DOE Grant DE-FG02-07ER46402.

A computer program for the simulation of heat and moisture flow in soils

NASA Technical Reports Server (NTRS)

Camillo, P.; Schmugge, T. J.

1981-01-01

A computer program that simulates the flow of heat and moisture in soils is described. The space-time dependence of temperature and moisture content is described by a set of diffusion-type partial differential equations. The simulator uses a predictor/corrector to numerically integrate them, giving wetness and temperature profiles as a function of time. The simulator was used to generate solutions to diffusion-type partial differential equations for which analytical solutions are known. These equations include both constant and variable diffusivities, and both flux and constant concentration boundary conditions. In all cases, the simulated and analytic solutions agreed to within the error bounds which were imposed on the integrator. Simulations of heat and moisture flow under actual field conditions were also performed. Ground truth data were used for the boundary conditions and soil transport properties. The qualitative agreement between simulated and measured profiles is an indication that the model equations are reasonably accurate representations of the physical processes involved.

Intercomparison of terrestrial carbon fluxes and carbon use efficiency simulated by CMIP5 Earth System Models

NASA Astrophysics Data System (ADS)

Kim, Dongmin; Lee, Myong-In; Jeong, Su-Jong; Im, Jungho; Cha, Dong Hyun; Lee, Sanggyun

2017-12-01

This study compares historical simulations of the terrestrial carbon cycle produced by 10 Earth System Models (ESMs) that participated in the fifth phase of the Coupled Model Intercomparison Project (CMIP5). Using MODIS satellite estimates, this study validates the simulation of gross primary production (GPP), net primary production (NPP), and carbon use efficiency (CUE), which depend on plant function types (PFTs). The models show noticeable deficiencies compared to the MODIS data in the simulation of the spatial patterns of GPP and NPP and large differences among the simulations, although the multi-model ensemble (MME) mean provides a realistic global mean value and spatial distributions. The larger model spreads in GPP and NPP compared to those of surface temperature and precipitation suggest that the differences among simulations in terms of the terrestrial carbon cycle are largely due to uncertainties in the parameterization of terrestrial carbon fluxes by vegetation. The models also exhibit large spatial differences in their simulated CUE values and at locations where the dominant PFT changes, primarily due to differences in the parameterizations. While the MME-simulated CUE values show a strong dependence on surface temperatures, the observed CUE values from MODIS show greater complexity, as well as non-linear sensitivity. This leads to the overall underestimation of CUE using most of the PFTs incorporated into current ESMs. The results of this comparison suggest that more careful and extensive validation is needed to improve the terrestrial carbon cycle in terms of ecosystem-level processes.

Temperature effect on the small-to-large crossover lengthscale of hydrophobic hydration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Djikaev, Y. S., E-mail: idjikaev@buffalo.edu; Ruckenstein, E.

2013-11-14

The thermodynamics of hydration is expected to change gradually from entropic for small solutes to enthalpic for large ones. The small-to-large crossover lengthscale of hydrophobic hydration depends on the thermodynamic conditions of the solvent such as temperature, pressure, presence of additives, etc. We attempt to shed some light on the temperature dependence of the crossover lengthscale by using a probabilistic approach to water hydrogen bonding that allows one to obtain an analytic expression for the number of bonds per water molecule as a function of both its distance to a solute and solute radius. Incorporating that approach into the densitymore » functional theory, one can examine the solute size effects on its hydration over the entire small-to-large lengthscale range at a series of different temperatures. Knowing the dependence of the hydration free energy on the temperature and solute size, one can also obtain its enthalpic and entropic contributions as functions of both temperature and solute size. These functions can provide some interesting insight into the temperature dependence of the crossover lengthscale of hydrophobic hydration. The model was applied to the hydration of spherical particles of various radii in water in the temperature range from T = 293.15 K to T = 333.15 K. The model predictions for the temperature dependence of the hydration free energy of small hydrophobes are consistent with the experimental and simulational data on the hydration of simple molecular solutes. Three alternative definitions for the small-to-large crossover length-scale of hydrophobic hydration are proposed, and their temperature dependence is obtained. Depending on the definition and temperature, the small-to-large crossover in the hydration mechanism is predicted to occur for hydrophobes of radii from one to several nanometers. Independent of its definition, the crossover length-scale is predicted to decrease with increasing temperature.« less

Ultrafast electron kinetics in short pulse laser-driven dense hydrogen

DOE PAGES

Zastrau, U.; Sperling, P.; Fortmann-Grote, C.; ...

2015-09-25

Dense cryogenic hydrogen is heated by intense femtosecond infrared laser pulses at intensities ofmore » $${10}^{15}-{10}^{16}\\;$$ W cm–2. Three-dimensional particle-in-cell (PIC) simulations predict that this heating is limited to the skin depth, causing an inhomogeneously heated outer shell with a cold core and two prominent temperatures of about $25$ and $$40\\;\\mathrm{eV}$$ for simulated delay times up to $$+70\\;\\mathrm{fs}$$ after the laser pulse maximum. Experimentally, the time-integrated emitted bremsstrahlung in the spectral range of 8–18 nm was corrected for the wavelength-dependent instrument efficiency. The resulting spectrum cannot be fit with a single temperature bremsstrahlung model, and the best fit is obtained using two temperatures of about 13 and $$30\\;$$eV. The lower temperatures in the experiment can be explained by missing energy-loss channels in the simulations, as well as the inclusion of hot, non-Maxwellian electrons in the temperature calculation. In conclusion, we resolved the time-scale for laser-heating of hydrogen, and PIC results for laser–matter interaction were successfully tested against the experiment data.« less

The incompressibility assumption in computational simulations of nasal airflow.

PubMed

Cal, Ismael R; Cercos-Pita, Jose Luis; Duque, Daniel

2017-06-01

Most of the computational works on nasal airflow up to date have assumed incompressibility, given the low Mach number of these flows. However, for high temperature gradients, the incompressibility assumption could lead to a loss of accuracy, due to the temperature dependence of air density and viscosity. In this article we aim to shed some light on the influence of this assumption in a model of calm breathing in an Asian nasal cavity, by solving the fluid flow equations in compressible and incompressible formulation for different ambient air temperatures using the OpenFOAM package. At low flow rates and warm climatological conditions, similar results were obtained from both approaches, showing that density variations need not be taken into account to obtain a good prediction of all flow features, at least for usual breathing conditions. This agrees with most of the simulations previously reported, at least as far as the incompressibility assumption is concerned. However, parameters like nasal resistance and wall shear stress distribution differ for air temperatures below [Formula: see text]C approximately. Therefore, density variations should be considered for simulations at such low temperatures.

Improved Regression Analysis of Temperature-Dependent Strain-Gage Balance Calibration Data

NASA Technical Reports Server (NTRS)

Ulbrich, N.

2015-01-01

An improved approach is discussed that may be used to directly include first and second order temperature effects in the load prediction algorithm of a wind tunnel strain-gage balance. The improved approach was designed for the Iterative Method that fits strain-gage outputs as a function of calibration loads and uses a load iteration scheme during the wind tunnel test to predict loads from measured gage outputs. The improved approach assumes that the strain-gage balance is at a constant uniform temperature when it is calibrated and used. First, the method introduces a new independent variable for the regression analysis of the balance calibration data. The new variable is designed as the difference between the uniform temperature of the balance and a global reference temperature. This reference temperature should be the primary calibration temperature of the balance so that, if needed, a tare load iteration can be performed. Then, two temperature{dependent terms are included in the regression models of the gage outputs. They are the temperature difference itself and the square of the temperature difference. Simulated temperature{dependent data obtained from Triumph Aerospace's 2013 calibration of NASA's ARC-30K five component semi{span balance is used to illustrate the application of the improved approach.

Modeling the thermal unfolding 2DIR spectra of a β-hairpin peptide based on the implicit solvent MD simulation.

PubMed

Wu, Tianmin; Yang, Lijiang; Zhang, Ruiting; Shao, Qiang; Zhuang, Wei

2013-07-25

We simulated the equilibrium isotope-edited FTIR and 2DIR spectra of a β-hairpin peptide trpzip2 at a series of temperatures. The simulation was based on the configuration distributions generated using the GB(OBC) implicit solvent model and the integrated tempering sampling (ITS) technique. A soaking procedure was adapted to generate the peptide in explicit solvent configurations for the spectroscopy calculations. The nonlinear exciton propagation (NEP) method was then used to calculate the spectra. Agreeing with the experiments, the intensities and ellipticities of the isotope-shifted peaks in our simulated signals have the site-specific temperature dependences, which suggest the inhomogeneous local thermal stabilities along the peptide chain. Our simulation thus proposes a cost-effective means to understand a peptide's conformational change and related IR spectra across its thermal unfolding transition.

The effect of carrier gas flow rate and source cell temperature on low pressure organic vapor phase deposition simulation by direct simulation Monte Carlo method

PubMed Central

Wada, Takao; Ueda, Noriaki

2013-01-01

The process of low pressure organic vapor phase deposition (LP-OVPD) controls the growth of amorphous organic thin films, where the source gases (Alq3 molecule, etc.) are introduced into a hot wall reactor via an injection barrel using an inert carrier gas (N2 molecule). It is possible to control well the following substrate properties such as dopant concentration, deposition rate, and thickness uniformity of the thin film. In this paper, we present LP-OVPD simulation results using direct simulation Monte Carlo-Neutrals (Particle-PLUS neutral module) which is commercial software adopting direct simulation Monte Carlo method. By estimating properly the evaporation rate with experimental vaporization enthalpies, the calculated deposition rates on the substrate agree well with the experimental results that depend on carrier gas flow rate and source cell temperature. PMID:23674843

The role of localized junction leakage in the temperature-dependent laser-beam-induced current spectra for HgCdTe infrared focal plane array photodiodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, A. L.; Li, G., E-mail: liguang1971@ahu.edu.cn, E-mail: xschen@mail.sitp.ac.cn; He, G.

2013-11-07

We have performed the study on the dependence of laser beam induced current (LBIC) spectra on the temperature for the vacancy-doped molecular beam epitaxy grown Hg{sub 1−x}Cd{sub x}Te (x = 0.31) photodiodes by both experiment and numerical simulations. It is found that the measured LBIC signal has different distributions for different temperature extents. The LBIC profile tends to be more asymmetric with increasing temperature below 170 K. But the LBIC profile becomes more symmetric with increasing temperature above 170 K. Based on a localized leakage model, it is indicated that the localized junction leakage can lead to asymmetric LBIC signal, in good agreement withmore » the experimental data. The reason is that the trap-assisted tunneling current is the dominant leakage current at the cryogenic temperature below 170 K while the diffusion current component becomes dominant above the temperature of 170 K. The results are helpful for us to better clarify the mechanism of the dependence of LBIC spectra on temperature for the applications of HgCdTe infrared photodiodes.« less

Modeling physical vapor deposition of energetic materials

DOE PAGES

Shirvan, Koroush; Forrest, Eric C.

2018-03-28

Morphology and microstructure of organic explosive films formed using physical vapor deposition (PVD) processes strongly depends on local surface temperature during deposition. Currently, there is no accurate means of quantifying the local surface temperature during PVD processes in the deposition chambers. This study focuses on using a multiphysics computational fluid dynamics tool, STARCCM+, to simulate pentaerythritol tetranitrate (PETN) deposition. The PETN vapor and solid phase were simulated using the volume of fluid method and its deposition in the vacuum chamber on spinning silicon wafers was modeled. The model also included the spinning copper cooling block where the wafers are placedmore » along with the chiller operating with forced convection refrigerant. Implicit time-dependent simulations in two- and three-dimensional were performed to derive insights in the governing physics for PETN thin film formation. PETN is deposited at the rate of 14 nm/s at 142.9 °C on a wafer with an initial temperature of 22 °C. The deposition of PETN on the wafers was calculated at an assumed heat transfer coefficient (HTC) of 400 W/m 2 K. This HTC proved to be the most sensitive parameter in determining the local surface temperature during deposition. Previous experimental work found noticeable microstructural changes with 0.5 mm fused silica wafers in place of silicon during the PETN deposition. This work showed that fused silica slows initial wafer cool down and results in ~10 °C difference for the surface temperature at 500 μm PETN film thickness. It was also found that the deposition surface temperature is insensitive to the cooling power of the copper block due to the copper block's very large heat capacity and thermal conductivity relative to the heat input from the PVD process. Future work should incorporate the addition of local stress during PETN deposition. Lastly, based on simulation results, it is also recommended to investigate the impact of wafer surface energy on the PETN microstructure and morphology formation.« less

Modeling physical vapor deposition of energetic materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shirvan, Koroush; Forrest, Eric C.

Morphology and microstructure of organic explosive films formed using physical vapor deposition (PVD) processes strongly depends on local surface temperature during deposition. Currently, there is no accurate means of quantifying the local surface temperature during PVD processes in the deposition chambers. This study focuses on using a multiphysics computational fluid dynamics tool, STARCCM+, to simulate pentaerythritol tetranitrate (PETN) deposition. The PETN vapor and solid phase were simulated using the volume of fluid method and its deposition in the vacuum chamber on spinning silicon wafers was modeled. The model also included the spinning copper cooling block where the wafers are placedmore » along with the chiller operating with forced convection refrigerant. Implicit time-dependent simulations in two- and three-dimensional were performed to derive insights in the governing physics for PETN thin film formation. PETN is deposited at the rate of 14 nm/s at 142.9 °C on a wafer with an initial temperature of 22 °C. The deposition of PETN on the wafers was calculated at an assumed heat transfer coefficient (HTC) of 400 W/m 2 K. This HTC proved to be the most sensitive parameter in determining the local surface temperature during deposition. Previous experimental work found noticeable microstructural changes with 0.5 mm fused silica wafers in place of silicon during the PETN deposition. This work showed that fused silica slows initial wafer cool down and results in ~10 °C difference for the surface temperature at 500 μm PETN film thickness. It was also found that the deposition surface temperature is insensitive to the cooling power of the copper block due to the copper block's very large heat capacity and thermal conductivity relative to the heat input from the PVD process. Future work should incorporate the addition of local stress during PETN deposition. Lastly, based on simulation results, it is also recommended to investigate the impact of wafer surface energy on the PETN microstructure and morphology formation.« less

Coupled Long-Term Simulation of Reach-Scale Water and Heat Fluxes Across the River-Groundwater Interface for Retrieving Hyporheic Residence Times and Temperature Dynamics

NASA Astrophysics Data System (ADS)

Munz, Matthias; Oswald, Sascha E.; Schmidt, Christian

2017-11-01

Flow patterns in conjunction with seasonal and diurnal temperature variations control ecological and biogeochemical conditions in hyporheic sediments. In particular, hyporheic temperatures have a great impact on many temperature-sensitive microbial processes. In this study, we used 3-D coupled water flow and heat transport simulations applying the HydroGeoSphere code in combination with high-resolution observations of hydraulic heads and temperatures to quantify reach-scale water and heat flux across the river-groundwater interface and hyporheic temperature dynamics of a lowland gravel bed river. The model was calibrated in order to constrain estimates of the most sensitive model parameters. The magnitude and variations of the simulated temperatures matched the observed ones, with an average mean absolute error of 0.7°C and an average Nash Sutcliffe efficiency of 0.87. Our results indicate that nonsubmerged streambed structures such as gravel bars cause substantial thermal heterogeneity within the saturated sediment at the reach scale. Individual hyporheic flow path temperatures strongly depend on the flow path residence time, flow path depth, river, and groundwater temperature. Variations in individual hyporheic flow path temperatures were up to 7.9°C, significantly higher than the daily average (2.8°C), but still lower than the average seasonal hyporheic temperature difference (19.2°C). The distribution between flow path temperatures and residence times follows a power law relationship with exponent of about 0.37. Based on this empirical relation, we further estimated the influence of hyporheic flow path residence time and temperature on oxygen consumption which was found to partly increase by up to 29% in simulations.

Molecular dynamics studies of the size and temperature dependence of the kinetics of freezing of Fe nanoparticles

NASA Astrophysics Data System (ADS)

Zhao, Bo; Huang, Jinfan; Bartell, Lawrence S.

2013-11-01

Molecular dynamics (MD) computer simulations have been carried out and a novel modified technique of Voronoi polyhedra has been performed to identify solid-like particles in a molten nanoparticle. This technique works quite well in analyzing the effects of particle size on nucleation rates of iron nanoparticles in the temperature range of 750-1160 K. Nanoparticles with 1436 and 2133 Fe atoms have been examined and the results are compared with those obtained earlier with Fe331 nanoparticles. Nucleation rates for freezing obtained from MD simulations for Fe2133 vary from 8.8×1034 m3/s to 4.1×1035 m3/s at over a temperature range from 1160 K to 900 K, Rates for. Fe1436 and Fe331 are somewhat higher. Nucleation rates increase as supercooling deepens until the viscosity of the liquid increases sharply enough to slow down the rate. Bt applying classical nucleation theory, the interfacial free energy between solid and liquid cab be estimated From this and other thermodynamic information can be derived a theoretical expression for the size-dependence of the heat of fusion of nanoparticles. Results agreed quite well with those observed in our MD observations. An earlier expression in the literature for this size-dependence was shown to be incorrect. The size dependence of melting point is discussed.

The role of riparian vegetation density, channel orientation and water velocity in determining river temperature dynamics

NASA Astrophysics Data System (ADS)

Garner, Grace; Malcolm, Iain A.; Sadler, Jonathan P.; Hannah, David M.

2017-10-01

A simulation experiment was used to understand the importance of riparian vegetation density, channel orientation and flow velocity for stream energy budgets and river temperature dynamics. Water temperature and meteorological observations were obtained in addition to hemispherical photographs along a ∼1 km reach of the Girnock Burn, a tributary of the Aberdeenshire Dee, Scotland. Data from nine hemispherical images (representing different uniform canopy density scenarios) were used to parameterise a deterministic net radiation model and simulate radiative fluxes. For each vegetation scenario, the effects of eight channel orientations were investigated by changing the position of north at 45° intervals in each hemispheric image. Simulated radiative fluxes and observed turbulent fluxes drove a high-resolution water temperature model of the reach. Simulations were performed under low and high water velocity scenarios. Both velocity scenarios yielded decreases in mean (≥1.6 °C) and maximum (≥3.0 °C) temperature as canopy density increased. Slow-flowing water resided longer within the reach, which enhanced heat accumulation and dissipation, and drove higher maximum and lower minimum temperatures. Intermediate levels of shade produced highly variable energy flux and water temperature dynamics depending on the channel orientation and thus the time of day when the channel was shaded. We demonstrate that in many reaches relatively sparse but strategically located vegetation could produce substantial reductions in maximum temperature and suggest that these criteria are used to inform future river management.

Elastic precursor wave decay in shock-compressed aluminum over a wide range of temperature

NASA Astrophysics Data System (ADS)

Austin, Ryan A.

2018-01-01

The effect of temperature on the dynamic flow behavior of aluminum is considered in the context of precursor wave decay measurements and simulations. In this regard, a dislocation-based model of high-rate metal plasticity is brought into agreement with previous measurements of evolving wave profiles at 300 to 933 K, wherein the amplification of the precursor structure with temperature arises naturally from the dislocation mechanics treatment. The model suggests that the kinetics of inelastic flow and stress relaxation are governed primarily by phonon scattering and radiative damping (sound wave emission from dislocation cores), both of which intensify with temperature. The manifestation of these drag effects is linked to low dislocation density ahead of the precursor wave and the high mobility of dislocations in the face-centered cubic lattice. Simulations performed using other typical models of shock wave plasticity do not reproduce the observed temperature-dependence of elastic/plastic wave structure.

A semiempirical model for interpreting microwave emission from semiarid land surfaces as seen from space

NASA Technical Reports Server (NTRS)

Kerr, Yann H.; Njoku, Eni G.

1990-01-01

A radiative-transfer model for simulating microwave brightness temperatures over land surfaces is described. The model takes into account sensor viewing conditions (spacecraft altitude, viewing angle, frequency, and polarization) and atmospheric parameters over a soil surface characterized by its moisture, roughness, and temperature and covered with a layer of vegetation characterized by its temperature, water content, single scattering albedo, structure, and percent coverage. In order to reduce the influence of atmospheric and surface temperature effects, the brightness temperatures are expressed as polarization ratios that depend primarily on the soil moisture and roughness, canopy water content, and percentage of cover. The sensitivity of the polarization ratio to these parameters is investigated. Simulation of the temporal evolution of the microwave signal over semiarid areas in the African Sahel is presented and compared to actual satellite data from the SMMR instrument on Nimbus-7.

Numerical Analysis of the Interaction between Thermo-Fluid Dynamics and Auto-Ignition Reaction in Spark Ignition Engines

NASA Astrophysics Data System (ADS)

Saijyo, Katsuya; Nishiwaki, Kazuie; Yoshihara, Yoshinobu

The CFD simulations were performed integrating the low-temperature oxidation reaction. Analyses were made with respect to the first auto-ignition location in the case of a premixed-charge compression auto-ignition in a laminar flow field and in the case of the auto-ignition in an end gas during an S. I. Engine combustion process. In the latter simulation, the spatially-filtered transport equations were solved to express fluctuating temperatures in a turbulent flow in consideration of strong non-linearity to temperature in the reaction equations. It is suggested that the first auto-ignition location does not always occur at higher-temperature locations and that the difference in the locations of the first auto-ignition depends on the time period during which the local end gas temperature passes through the region of shorter ignition delay, including the NTC region.

Multicomponent kinetic simulation of Bernstein–Greene–Kruskal modes associated with ion acoustic and dust-ion acoustic excitations in electron-ion and dusty plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hosseini Jenab, S. M., E-mail: mehdi.jenab@yahoo.com; Kourakis, I., E-mail: IoannisKourakisSci@gmail.com

2014-04-15

A series of numerical simulations based on a recurrence-free Vlasov kinetic algorithm presented earlier [Abbasi et al., Phys. Rev. E 84, 036702 (2011)] are reported. Electron-ion plasmas and three-component (electron-ion-dust) dusty, or complex, plasmas are considered, via independent simulations. Considering all plasma components modeled through a kinetic approach, the nonlinear behavior of ionic scale acoustic excitations is investigated. The focus is on Bernstein–Greene–Kruskal (BGK) modes generated during the simulations. In particular, we aim at investigating the parametric dependence of the characteristics of BGK structures, namely of their time periodicity (τ{sub trap}) and their amplitude, on the electron-to-ion temperature ratio andmore » on the dust concentration. In electron-ion plasma, an exponential relation between τ{sub trap} and the amplitude of BGK modes and the electron-to-ion temperature ratio is observed. It is argued that both characteristics, namely, the periodicity τ{sub trap} and amplitude, are also related to the size of the phase-space vortex which is associated with BGK mode creation. In dusty plasmas, BGK modes characteristics appear to depend on the dust particle density linearly.« less

Temperature-dependent dynamical transitions of different classes of amino acid residue in a globular protein.

PubMed

Miao, Yinglong; Yi, Zheng; Glass, Dennis C; Hong, Liang; Tyagi, Madhusudan; Baudry, Jerome; Jain, Nitin; Smith, Jeremy C

2012-12-05

The temperature dependences of the nanosecond dynamics of different chemical classes of amino acid residue have been analyzed by combining elastic incoherent neutron scattering experiments with molecular dynamics simulations on cytochrome P450cam. At T = 100-160 K, anharmonic motion in hydrophobic and aromatic residues is activated, whereas hydrophilic residue motions are suppressed because of hydrogen-bonding interactions. In contrast, at T = 180-220 K, water-activated jumps of hydrophilic side chains, which are strongly coupled to the relaxation rates of the hydrogen bonds they form with hydration water, become apparent. Thus, with increasing temperature, first the hydrophobic core awakens, followed by the hydrophilic surface.

Temperature-Dependent Adhesion of Graphene Suspended on a Trench

PubMed Central

2015-01-01

Graphene deposited over a trench has been studied in the context of nanomechanical resonators, where experiments indicate adhesion of the graphene sheet to the trench boundary and sidewalls leads to self-tensioning; however, this adhesion is not well understood. We use molecular dynamics to simulate graphene deposited on a trench and study how adhesion to the sidewalls depends on substrate interaction, temperature, and curvature of the edge of the trench. Over the range of parameters we study, the depth at the center of the sheet is approximately linear in substrate interaction strength and temperature but not trench width, and we explain this using a one-dimensional model for the sheet configuration. PMID:26652939

Microclimate Data Improve Predictions of Insect Abundance Models Based on Calibrated Spatiotemporal Temperatures.

PubMed

Rebaudo, François; Faye, Emile; Dangles, Olivier

2016-01-01

A large body of literature has recently recognized the role of microclimates in controlling the physiology and ecology of species, yet the relevance of fine-scale climatic data for modeling species performance and distribution remains a matter of debate. Using a 6-year monitoring of three potato moth species, major crop pests in the tropical Andes, we asked whether the spatiotemporal resolution of temperature data affect the predictions of models of moth performance and distribution. For this, we used three different climatic data sets: (i) the WorldClim dataset (global dataset), (ii) air temperature recorded using data loggers (weather station dataset), and (iii) air crop canopy temperature (microclimate dataset). We developed a statistical procedure to calibrate all datasets to monthly and yearly variation in temperatures, while keeping both spatial and temporal variances (air monthly temperature at 1 km² for the WorldClim dataset, air hourly temperature for the weather station, and air minute temperature over 250 m radius disks for the microclimate dataset). Then, we computed pest performances based on these three datasets. Results for temperature ranging from 9 to 11°C revealed discrepancies in the simulation outputs in both survival and development rates depending on the spatiotemporal resolution of the temperature dataset. Temperature and simulated pest performances were then combined into multiple linear regression models to compare predicted vs. field data. We used an additional set of study sites to test the ability of the results of our model to be extrapolated over larger scales. Results showed that the model implemented with microclimatic data best predicted observed pest abundances for our study sites, but was less accurate than the global dataset model when performed at larger scales. Our simulations therefore stress the importance to consider different temperature datasets depending on the issue to be solved in order to accurately predict species abundances. In conclusion, keeping in mind that the mismatch between the size of organisms and the scale at which climate data are collected and modeled remains a key issue, temperature dataset selection should be balanced by the desired output spatiotemporal scale for better predicting pest dynamics and developing efficient pest management strategies.

Microclimate Data Improve Predictions of Insect Abundance Models Based on Calibrated Spatiotemporal Temperatures

PubMed Central

Rebaudo, François; Faye, Emile; Dangles, Olivier

2016-01-01

A large body of literature has recently recognized the role of microclimates in controlling the physiology and ecology of species, yet the relevance of fine-scale climatic data for modeling species performance and distribution remains a matter of debate. Using a 6-year monitoring of three potato moth species, major crop pests in the tropical Andes, we asked whether the spatiotemporal resolution of temperature data affect the predictions of models of moth performance and distribution. For this, we used three different climatic data sets: (i) the WorldClim dataset (global dataset), (ii) air temperature recorded using data loggers (weather station dataset), and (iii) air crop canopy temperature (microclimate dataset). We developed a statistical procedure to calibrate all datasets to monthly and yearly variation in temperatures, while keeping both spatial and temporal variances (air monthly temperature at 1 km² for the WorldClim dataset, air hourly temperature for the weather station, and air minute temperature over 250 m radius disks for the microclimate dataset). Then, we computed pest performances based on these three datasets. Results for temperature ranging from 9 to 11°C revealed discrepancies in the simulation outputs in both survival and development rates depending on the spatiotemporal resolution of the temperature dataset. Temperature and simulated pest performances were then combined into multiple linear regression models to compare predicted vs. field data. We used an additional set of study sites to test the ability of the results of our model to be extrapolated over larger scales. Results showed that the model implemented with microclimatic data best predicted observed pest abundances for our study sites, but was less accurate than the global dataset model when performed at larger scales. Our simulations therefore stress the importance to consider different temperature datasets depending on the issue to be solved in order to accurately predict species abundances. In conclusion, keeping in mind that the mismatch between the size of organisms and the scale at which climate data are collected and modeled remains a key issue, temperature dataset selection should be balanced by the desired output spatiotemporal scale for better predicting pest dynamics and developing efficient pest management strategies. PMID:27148077

Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study.

PubMed

Swope, William C; Carr, Amber C; Parker, Amanda J; Sly, Joseph; Miller, Robert D; Rice, Julia E

2012-10-09

We have performed all atom explicit solvent molecular dynamics simulations of three different star polymeric systems in water, each star molecule consisting of 16 diblock copolymer arms bound to a small adamantane core. The arms of each system consist of an inner "hydrophobic" block (either polylactide, polyvalerolactone, or polyethylene) and an outer hydrophilic block (polyethylene oxide, PEO). These models exhibit unusual structure very close to the core (clearly an artifact of our model) but which we believe becomes "normal" or bulk-like at relatively short distances from this core. We report on a number of temperature-dependent thermodynamic (structural/energetic) properties as well as kinetic properties. Our observations suggest that under physiological conditions, the hydrophobic regions of these systems may be solid and glassy, with only rare and shallow penetration by water, and that a sharp boundary exists between the hydrophobic cores and either the PEO or water. The PEO in these models is seen to be fully water-solvated at low temperatures but tends to phase separate from water as the temperature is increased, reminiscent of a lower critical solution temperature exhibited by PEO-water mixtures. Water penetration concentration and depth is composition and temperature dependent with greater water penetration for the most ester-rich star polymer.

Analysis of nonlocal phonon thermal conductivity simulations showing the ballistic to diffusive crossover

NASA Astrophysics Data System (ADS)

Allen, Philip B.

2018-04-01

Simulations [e.g., X. W. Zhou et al., Phys. Rev. B 79, 115201 (2009), 10.1103/PhysRevB.79.115201] show nonlocal effects of the ballistic/diffusive crossover. The local temperature has nonlinear spatial variation not contained in the local Fourier law j ⃗(r ⃗) =-κ ∇ ⃗T (r ⃗) . The heat current j ⃗(r ⃗) depends not just on the local temperature gradient ∇ ⃗T (r ⃗) but also on temperatures at points r⃗' within phonon mean free paths, which can be micrometers long. This paper uses the Peierls-Boltzmann transport theory in nonlocal form to analyze the spatial variation Δ T (r ⃗) . The relaxation-time approximation (RTA) is used because the full solution is very challenging. Improved methods of extrapolation to obtain the bulk thermal conductivity κ are proposed. Callaway invented an approximate method of correcting RTA for the q ⃗ (phonon wave vector or crystal momentum) conservation of N (Normal as opposed to Umklapp) anharmonic collisions. This method is generalized to the nonlocal case where κ (k ⃗) depends on the wave vector of the current j ⃗(k ⃗) and temperature gradient i k ⃗Δ T (k ⃗) .

Rotational and vibrational nonequilibrium effects in rarefied, hypersonic flow

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1989-01-01

Results are reported for an investigation into the methods by which energy transfer is calculated in the Direct Simulation Monte Carlo method. Description is made of a recently developed energy exchange model that deals with the translational and rotational modes. A new model for simulating the transfer of energy between the translational and vibrational modes is also explained. This model allows the vibrational relaxation time to follow the temperature dependence predicted by the Landau-Teller theory at moderate temperatures. For temperatures in excess of about 8000K the vibrational model is extended to include an empirical result for the relaxation time. The effect of introducing these temperature dependent collision numbers into the DSMC technique is assessed by making calculations representative of the stagnation streamline of a hypersonic space vehicle. Both thermal and chemical nonequilibrium effects are included while the flow conditions have been chosen such that ionization and radiation may be neglected. The introduction of these new models is found to significantly affect the degree of thermal nonequilibrium observed in the flowfield. Larger, and more widely ranging, differences in the results obtained with the different energy exchange probabilities are found when a significant amount of internal energy is included in the calculation of chemical nonequilibrium.

Simulation, design and fabrication of a planar micro thermoelectric generator

NASA Astrophysics Data System (ADS)

Pelegrini, S.; Adami, A.; Collini, C.; Conci, P.; Lorenzelli, L.; Pasa, A. A.

2013-05-01

This study describes the design, simulation, and micro fabrication of a micro thermoelectric generator (μTEG) based on planar technology using constantan (CuNi) and copper (Cu) thermocouples deposited electrochemically (ECD) on silicon substrate. The present thin film technology can be manufactured into large area and also on flexible substrate with low cost of production and can be used to exploit waste heat from equipments or hot surfaces in general. In the current implementation, the silicon structure has been designed and optimized with analytical models and FE simulations in order to exploit the different thermal conductivity of silicon and air gaps to produce the maximum temperature difference on a planar surface. The results showed that a temperature difference of 10K across the structure creates a temperature difference of 5.3K on the thermocouples, thus providing an efficiency of thermal distribution up to 55%, depending on the heat convection at the surface. Efficiency of module has been experimentally tested under different working condition, showing the dependence of module output on the external heat exchange (natural and forced convection). Maximum generated potential at 6m/s airflow is 5.7V/m2 K and thermoelectric efficiency is 1.9μW K-2 m-2.

Temperature-dependent poroelastic and viscoelastic effects on microscale-modelling of seismic reflections in heavy oil reservoirs

NASA Astrophysics Data System (ADS)

Ciz, Radim; Saenger, Erik H.; Gurevich, Boris; Shapiro, Serge A.

2009-03-01

We develop a new model for elastic properties of rocks saturated with heavy oil. The heavy oil is represented by a viscoelastic material, which at low frequencies and/or high temperatures behaves as a Newtonian fluid, and at high frequencies and/or low temperatures as a nearly elastic solid. The bulk and shear moduli of a porous rock saturated with such viscoelastic material are then computed using approximate extended Gassmann equations of Ciz and Shapiro by replacing the elastic moduli of the pore filling material with complex and frequency-dependent moduli of the viscoelastic pore fill. We test the proposed model by comparing its predictions with numerical simulations based on a direct finite-difference solution of equations of dynamic viscoelasticity. The simulations are performed for the reflection coefficient from an interface between a homogeneous fluid and a porous medium. The numerical tests are performed both for an idealized porous medium consisting of alternating solid and viscoelastic layers, and for a more realistic 3-D geometry of the pore space. Both sets of numerical tests show a good agreement between the predictions of the proposed viscoelastic workflow and numerical simulations for relatively high viscosities where viscoelastic effects are important. The results confirm that application of extended Gassmann equations in conjunction with the complex and frequency-dependent moduli of viscoelastic pore filling material, such as heavy oil, provides a good approximation for the elastic moduli of rocks saturated with such material. By construction, this approximation is exactly consistent with the classical Gassmann's equation for sufficiently low frequencies or high temperature when heavy oil behaves like a fluid. For higher frequencies and/or lower temperatures, the predictions are in good agreement with the direct numerical solution of equations of dynamic viscoelasticity on the microscale. This demonstrates that the proposed methodology provides realistic estimates of elastic properties of heavy oil rocks.

Study by molecular dynamics of the influence of temperature and pressure on the optical properties of undoped 3C-SiC structures

NASA Astrophysics Data System (ADS)

Domingues, Gilberto; Monthe, Aubin Mekeze; Guévelou, Simon; Rousseau, Benoit

2018-01-01

Silicon carbide (SiC)-based open-cell foams appear to be promising porous materials for designing high-temperature energy conversion systems such as volumetric solar receivers. In these media, heat transfers and fluid flows occur simultaneously. The numerical models developed for computing the thermal efficiencies of SiC foams must take into account the energy contribution of thermal radiation. In particular, the thermal radiative properties of these foams must be accurately known. This explains why knowledge of the pressure and temperature dependences of the optical properties of the crystalline parts, which compose the foams, is of primary concern for computing the latter properties correctly. However, the data available in the literature provide the evolution laws of the dielectric functions, needed to calculate the optical properties, as dependent on one thermodynamic parameter at a time. To deal with this issue, a study of the temperature/pressure influence on the dielectric functions of a silicon carbide structure by simulation with molecular dynamics (MD) is presented in this paper. The Vashishta interaction potential, based on the sum of two- and three-body terms, is used in this study. The simulations are carried out on undoped 3C-SiC at pressures ranging from 0.2 to 20 GPa and temperatures ranging from 300 K to 1500 K. The dielectric functions are obtained by applying the linear response theory and comparing them with values provided in the literature, using a Lorentz model. The simulated results, in good agreement with the experimental ones, make it possible to establish the evolution laws of the dielectric functions with both parameters, temperature and pressure, applicable to any field requiring the use of undoped silicon carbide.

Induction hardening treatment and simulation for a grey cast iron used in engine cylinder liners

NASA Astrophysics Data System (ADS)

Castellanos-Leal, E. L.; Miranda, D. A.; Coy, A. E.; Barrero, J. G.; González, J. A.; Vesga Rueda, O. P.

2017-01-01

In this research, a technical study of induction hardening in a grey cast iron used in engine cylinder liners manufactured by LAVCO Ltda., a Colombian foundry company, was carried out. Metallurgical parameters such as austenitization temperature, cooling rate, and quenching severity were determined. These factors are exclusively dependent on chemical composition and initial microstructure of grey cast iron. Simulations of induction heating through finite elements method were performed and, the most appropriate experimental conditions to achieve the critical transformation temperature was evaluated to reach a proper surface hardening on the piece. Preliminary results revealed an excellent approximation between simulation and heating test performed with a full bridge inverter voltage adapted with local technology.

On the Scaling Laws and Similarity Spectra for Jet Noise in Subsonic and Supersonic Flow

NASA Technical Reports Server (NTRS)

Kandula, Max

2008-01-01

The scaling laws for the simulation of noise from subsonic and ideally expanded supersonic jets are reviewed with regard to their applicability to deduce full-scale conditions from small-scale model testing. Important parameters of scale model testing for the simulation of jet noise are identified, and the methods of estimating full- scale noise levels from simulated scale model data are addressed. The limitations of cold-jet data in estimating high-temperature supersonic jet noise levels are discussed. New results are presented showing the dependence of overall sound power level on the jet temperature ratio at various jet Mach numbers. A generalized similarity spectrum is also proposed, which accounts for convective Mach number and angle to the jet axis.

Cluster-Expansion Model for Complex Quinary Alloys: Application to Alnico Permanent Magnets

NASA Astrophysics Data System (ADS)

Nguyen, Manh Cuong; Zhou, Lin; Tang, Wei; Kramer, Matthew J.; Anderson, Iver E.; Wang, Cai-Zhuang; Ho, Kai-Ming

2017-11-01

An accurate and transferable cluster-expansion model for complex quinary alloys is developed. Lattice Monte Carlo simulation enabled by this cluster-expansion model is used to investigate temperature-dependent atomic structure of alnico alloys, which are considered as promising high-performance non-rare-earth permanent-magnet materials for high-temperature applications. The results of the Monte Carlo simulations are consistent with available experimental data and provide useful insights into phase decomposition, selection, and chemical ordering in alnico. The simulations also reveal a previously unrecognized D 03 alloy phase. This phase is very rich in Ni and exhibits very weak magnetization. Manipulating the size and location of this phase provides a possible route to improve the magnetic properties of alnico, especially coercivity.

Early structural development in melt-quenched polymer PTT from atomistic molecular dynamic simulations

NASA Astrophysics Data System (ADS)

Hsieh, Min-Kang; Lin, Shiang-Tai

2009-12-01

Molecular dynamics simulations are performed to study the initial structural development in poly(trimethylene terephthalate) (PTT) when quenched below its melting point. The development of local ordering has been observed in our simulations. The thermal properties, such as the glass transition temperature (Tg) and the melting temperature (Tm), determined from our simulations are in reasonable agreement with experimental values. It is found that, between these two temperatures, the number of local structures quickly increases during the thermal relaxation period soon after the system is quenched and starts to fluctuate afterwards. The formation and development of local structures is found to be driven mainly by the torsional and van der Waals forces and follows the classical nucleation-growth mechanism. The variation of local structures' fraction with temperature exhibits a maximum between Tg and Tm, resembling the temperature dependence of the crystallization rate for most polymers. In addition, the backbone torsion distribution for segments within the local structures preferentially reorganizes to the trans-gauche-gauche-trans (t-g-g-t) conformation, the same as that in the crystalline state. As a consequence, we believe that such local structural ordering could be the baby nuclei that have been suggested to form in the early stage of polymer crystallization.

Consideration of the effects of intense tissue heating on the RF electromagnetic fields during MRI: simulations for MRgFUS in the hip

NASA Astrophysics Data System (ADS)

Xuegang Xin, Sherman; Gu, Shiyong; Carluccio, Giuseppe; Collins, Christopher M.

2015-01-01

Due to the strong dependence of tissue electrical properties on temperature, it is important to consider the potential effects of intense tissue heating on the RF electromagnetic fields during MRI, as can occur in MR-guided focused ultrasound surgery. In principle, changes of the RF electromagnetic fields could affect both efficacy of RF pulses, and the MRI-induced RF heating (SAR) pattern. In this study, the equilibrium temperature distribution in a whole-body model with 2 mm resolution before and during intense tissue heating up to 60 °C at the target region was calculated. Temperature-dependent electric properties of tissues were assigned to the model to establish a temperature-dependent electromagnetic whole-body model in a 3T MRI system. The results showed maximum changes in conductivity, permittivity, ≤ft|\\mathbf{B}1+\\right|, and SAR of about 25%, 6%, 2%, and 20%, respectively. Though the B1 field and SAR distributions are both temperature-dependent, the potential harm to patients due to higher SARs is expected to be minimal and the effects on the B1 field distribution should have minimal effect on images from basic MRI sequences.

Assessment of Turbulent CFD Against STS-128 Hypersonic Flight Data

NASA Technical Reports Server (NTRS)

Wood, William A.; Kleb, William L.; Hyatt, Andrew J.

2010-01-01

Turbulent CFD simulations are compared against surface temperature measurements of the space shuttle orbiter windward tiles at reentry flight conditions. Algebraic turbulence models are used within both the LAURA and DPLR CFD codes. The flight data are from temperature measurements obtained by seven thermocouples during the STS-128 mission (September 2009). The flight data indicate boundary layer transition onset over the Mach number range 13.5{15.5, depending upon the location on the vehicle. But the boundary layer flow appeared to be transitional down through Mach 12, based upon the flight data and CFD trends. At Mach 9 the simulations match the flight data on average within 20 F/11 C, where typical surface temperatures were approximately 1600 F/870 C.

Temperature-Dependent Characterization, Modeling, and Switching Speed-Limitation Analysis of Third-Generation 10-kV SiC MOSFET

DOE PAGES

Ji, Shiqi; Zheng, Sheng; Wang, Fei; ...

2017-07-06

The temperature-dependent characteristics of the third-generation 10-kV/20-A SiC MOSFET including the static characteristics and switching performance are carried out in this paper. The steady-state characteristics, including saturation current, output characteristics, antiparallel diode, and parasitic capacitance, are tested. Here, a double pulse test platform is constructed including a circuit breaker and gate drive with >10-kV insulation and also a hotplate under the device under test for temperature-dependent characterization during switching transients. The switching performance is tested under various load currents and gate resistances at a 7-kV dc-link voltage from 25 to 125 C and compared with previous 10-kV MOSFETs. A simplemore » behavioral model with its parameter extraction method is proposed to predict the temperature-dependent characteristics of the 10-kV SiC MOSFET. The switching speed limitations, including the reverse recovery of SiC MOSFET's body diode, overvoltage caused by stray inductance, crosstalk, heat sink, and electromagnetic interference to the control are discussed based on simulations and experimental results.« less

Temperature-Dependent Characterization, Modeling, and Switching Speed-Limitation Analysis of Third-Generation 10-kV SiC MOSFET

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ji, Shiqi; Zheng, Sheng; Wang, Fei

The temperature-dependent characteristics of the third-generation 10-kV/20-A SiC MOSFET including the static characteristics and switching performance are carried out in this paper. The steady-state characteristics, including saturation current, output characteristics, antiparallel diode, and parasitic capacitance, are tested. Here, a double pulse test platform is constructed including a circuit breaker and gate drive with >10-kV insulation and also a hotplate under the device under test for temperature-dependent characterization during switching transients. The switching performance is tested under various load currents and gate resistances at a 7-kV dc-link voltage from 25 to 125 C and compared with previous 10-kV MOSFETs. A simplemore » behavioral model with its parameter extraction method is proposed to predict the temperature-dependent characteristics of the 10-kV SiC MOSFET. The switching speed limitations, including the reverse recovery of SiC MOSFET's body diode, overvoltage caused by stray inductance, crosstalk, heat sink, and electromagnetic interference to the control are discussed based on simulations and experimental results.« less

Modeling of thermal lensing in a [1 1 1]-cut Nd:YAG rod with temperature-dependent parameters and different pumping profiles

NASA Astrophysics Data System (ADS)

Bričkus, D.; Dement'ev, A. S.

2017-05-01

Temperature dependences of the thermo-optical coefficients of YAG crystals are often neglected when thermal lensing in laser rods is investigated, though their influence is very significant. It is especially significant for transversally non-uniform thermal loading. An analytical solution of the heat transfer equation with only the radial heat flow is found in the integral form, which is very convenient for numerical simulations. Uniform, top-hat, parabolic, Gaussian, super-Gaussian and annular heat source distributions are used in the calculations. The generalization of the thermally-induced refractive index change for long enough [1 1 1]-cut YAG rods to the case of temperature-dependent YAG parameters is developed and applied to the calculation of the corresponding optical path differences. Different definitions of the optical power of the aberrated thermal lens (TL) are discussed in detail. It is shown that for each of the heat source distributions, the temperature dependences of the YAG parameters significantly increase (1.5-1.8 times) the paraxial optical power of the induced TL.

Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study.

PubMed

Sharma, Anirban; Ghorai, Pradip Kr

2016-11-17

The effects of confinement on the structural and dynamical properties of the ionic liquid (IL) 1,3-dimethylimidazolium bromide ([MMIM][Br]) have been investigated by molecular dynamics simulations. We used zeolite faujasite (NaY) as a hydrophilic confinement and dealuminated faujasite (DAY) as a hydrophobic confinement. The presence of an extra framework cation, [Na + ], in NaY makes the host hydrophilic, whereas DAY, with no extra framework cation, is hydrophobic. Although both NaY and DAY have almost similar structures, the IL showed markedly different structural and dynamical properties in these confinements and in bulk. In the confinements, the cation-cation radial distribution function, which strongly depends on temperature, exhibits a layer-like structure, whereas in bulk, it shows a liquid-like structure that hardly depends on temperature. Although the interaction between [MMIM] + and Br - in DAY is stronger than that in both NaY and bulk, the strength of the interaction between them is almost invariant with temperature. Both [MMIM] + and Br - strongly interact with Na + of the host, and their interaction strongly depends on temperature, whereas the interaction of the IL with Si and O is very weak and invariant with temperature. In bulk, the self-diffusion coefficient, [D], of both [MMIM] + and Br - increases exponentially with temperature, and the D of the cation is slightly higher than that of the anion at all studied temperatures, whereas in the confinements, [MMIM] + moves much faster than Br - . For example, in the hydrophilic confinement, the D of the cation is 20-30 times higher than that of the anion. The D of both the ions decreases significantly in the confinements as compared to that in bulk. During diffusion, [MMIM] + diffuses closer to the inner surface in the hydrophilic confinement than that in the hydrophobic confinement. The diffusion pathway imperceptibly depends on temperature but strongly depends on the nature of the confinement. The self part of the time-dependent van Hoove correlation function of [MMIM] + in the hydrophilic confinement shows a larger deviation from its Gaussian form than that in the hydrophobic confinement at all temperatures, indicating that the long-time dynamics of [MMIM] + in NaY is more heterogeneous than that in DAY. Although the orientational relaxation time scales of [MMIM] + in the confinements significantly slowed as compared to those in bulk, confinement does not affect the librational motion of the collective hydrogen-bond network present in the IL.

Experimental Identification and Simulation of Time and/or Rate Dependent Reversible and Irreversible Deformation Regions for both a Titanium and Nickel Alloy

NASA Technical Reports Server (NTRS)

Arnold, Steven M.; Lerch, Bradley A.; Sellers, Cory

2013-01-01

In this paper time and/or rate dependent deformation regions are experimentally mapped out as a function of temperature. It is clearly demonstrated that the concept of a threshold stress (a stress that delineate reversible and irreversible behavior) is valid and necessary at elevated temperatures and corresponds to the classical yield stress at lower temperatures. Also the infinitely slow modulus, (Es) i.e. the elastic modulus of the material if it was loaded at an infinitely slow strain rate, and the "dynamic modulus", modulus, Ed, which represents the modulus of the material if it is loaded at an infinitely fast rate are used to delineate rate dependent from rate independent regions. As demonstrated at elevated temperatures there is a significant difference between the two modulus values, thus indicating both significant time-dependence and rate dependence. In the case of the nickel-based super alloy, ME3, this behavior is also shown to be grain size specific. Consequently, at higher temperatures viscoelastic behavior exist below k (i.e., the threshold stress) and at stresses above k the behavior is viscoplastic. Finally a multi-mechanism, stress partitioned viscoelastic model, capable of being consistently coupled to a viscoplastic model is characterized over the full temperature range investigated for Ti-6-4 and ME3.

Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

NASA Astrophysics Data System (ADS)

Harbour, L.; Förster, G. D.; Dharma-wardana, M. W. C.; Lewis, Laurent J.

2018-04-01

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

Impacts of Model Bias on the Climate Change Signal and Effects of Weighted Ensembles of Regional Climate Model Simulations: A Case Study over Southern Québec, Canada

DOE PAGES

Eum, Hyung-Il; Gachon, Philippe; Laprise, René

2016-01-01

This study examined the impact of model biases on climate change signals for daily precipitation and for minimum and maximum temperatures. Through the use of multiple climate scenarios from 12 regional climate model simulations, the ensemble mean, and three synthetic simulations generated by a weighting procedure, we investigated intermodel seasonal climate change signals between current and future periods, for both median and extreme precipitation/temperature values. A significant dependence of seasonal climate change signals on the model biases over southern Québec in Canada was detected for temperatures, but not for precipitation. This suggests that the regional temperature change signal is affectedmore » by local processes. Seasonally, model bias affects future mean and extreme values in winter and summer. In addition, potentially large increases in future extremes of temperature and precipitation values were projected. For three synthetic scenarios, systematically less bias and a narrow range of mean change for all variables were projected compared to those of climate model simulations. In addition, synthetic scenarios were found to better capture the spatial variability of extreme cold temperatures than the ensemble mean scenario. Finally, these results indicate that the synthetic scenarios have greater potential to reduce the uncertainty of future climate projections and capture the spatial variability of extreme climate events.« less

Impacts of Model Bias on the Climate Change Signal and Effects of Weighted Ensembles of Regional Climate Model Simulations: A Case Study over Southern Québec, Canada

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eum, Hyung-Il; Gachon, Philippe; Laprise, René

This study examined the impact of model biases on climate change signals for daily precipitation and for minimum and maximum temperatures. Through the use of multiple climate scenarios from 12 regional climate model simulations, the ensemble mean, and three synthetic simulations generated by a weighting procedure, we investigated intermodel seasonal climate change signals between current and future periods, for both median and extreme precipitation/temperature values. A significant dependence of seasonal climate change signals on the model biases over southern Québec in Canada was detected for temperatures, but not for precipitation. This suggests that the regional temperature change signal is affectedmore » by local processes. Seasonally, model bias affects future mean and extreme values in winter and summer. In addition, potentially large increases in future extremes of temperature and precipitation values were projected. For three synthetic scenarios, systematically less bias and a narrow range of mean change for all variables were projected compared to those of climate model simulations. In addition, synthetic scenarios were found to better capture the spatial variability of extreme cold temperatures than the ensemble mean scenario. Finally, these results indicate that the synthetic scenarios have greater potential to reduce the uncertainty of future climate projections and capture the spatial variability of extreme climate events.« less

Circumplanetary disc or circumplanetary envelope?

NASA Astrophysics Data System (ADS)

Szulágyi, J.; Masset, F.; Lega, E.; Crida, A.; Morbidelli, A.; Guillot, T.

2016-08-01

We present three-dimensional simulations with nested meshes of the dynamics of the gas around a Jupiter mass planet with the JUPITER and FARGOCA codes. We implemented a radiative transfer module into the JUPITER code to account for realistic heating and cooling of the gas. We focus on the circumplanetary gas flow, determining its characteristics at very high resolution (80 per cent of Jupiter's diameter). In our nominal simulation where the temperature evolves freely by the radiative module and reaches 13000 K at the planet, a circumplanetary envelope was formed filling the entire Roche lobe. Because of our equation of state is simplified and probably overestimates the temperature, we also performed simulations with limited maximal temperatures in the planet region (1000, 1500, and 2000 K). In these fixed temperature cases circumplanetary discs (CPDs) were formed. This suggests that the capability to form a CPD is not simply linked to the mass of the planet and its ability to open a gap. Instead, the gas temperature at the planet's location, which depends on its accretion history, plays also fundamental role. The CPDs in the simulations are hot and cooling very slowly, they have very steep temperature and density profiles, and are strongly sub-Keplerian. Moreover, the CPDs are fed by a strong vertical influx, which shocks on the CPD surfaces creating a hot and luminous shock-front. In contrast, the pressure supported circumplanetary envelope is characterized by internal convection and almost stalled rotation.

Performance of a catalytic reactor at simulated gas turbine combustor operating conditions

NASA Technical Reports Server (NTRS)

Anderson, D. N.; Tacina, R. R.; Mroz, T. S.

1975-01-01

The performance of a catalytic reactor 12 cm in diameter and 17 cm long was evaluated at simulated gas turbine combustor operating conditions using premixed propane and air. Inlet temperatures of 600 and 800 K, pressures of 3 and 6 atm, and reference velocities of 9 to 30 m/s were tested. Data were taken for equivalence ratios as high as 0.43. The operating range was limited on the low-temperature side by very poor efficiency; the minimum exit temperature for good performance ranged from 1400 to 1600 K depending on inlet conditions. As exit temperatures were raised above this minimum, emissions of unburned hydrocarbons decreased, carbon monoxide emissions became generally less than 1 g CO/kg fuel, and nitrogen oxides were less than about 0.1 g NO2/kg fuel.

Simulation study on nitrogen vibrational and translational temperature in air breakdown plasma generated by 110 GHz focused microwave pulse

NASA Astrophysics Data System (ADS)

Yang, Wei; Zhou, Qianhong; Dong, Zhiwei

2017-01-01

We report a simulation study on nitrogen vibrational and translational temperature in 3 μs pulse 110 GHz microwave air breakdown at pressure from 1 Torr to 100 Torr. The one-dimensional model is based on a self-consistent solution to Helmholtz equation for microwave field, electron density equation, and the average energy equation for electrons, nitrogen vibrational, and translational degrees. The breakdown threshold is calculated from the transmitted microwave profile, and it agrees well with that from experiment. The spatio-temporal characteristics of vibrational and translational temperature are shown, and the peak values at the end of pulse are compared to the results fitted from optical emission spectroscopy. The dependences of vibrational and translational temperature on normalized microwave fields and gas pressure are investigated, and the underlying mechanisms are unveiled.

Dependence of Snowmelt Simulations on Scaling of the Forcing Processes (Invited)

NASA Astrophysics Data System (ADS)

Winstral, A. H.; Marks, D. G.; Gurney, R. J.

2009-12-01

The spatial organization and scaling relationships of snow distribution in mountain environs is ultimately dependent on the controlling processes. These processes include interactions between weather, topography, vegetation, snow state, and seasonally-dependent radiation inputs. In large scale snow modeling it is vital to know these dependencies to obtain accurate predictions while reducing computational costs. This study examined the scaling characteristics of the forcing processes and the dependency of distributed snowmelt simulations to their scaling. A base model simulation characterized these processes with 10m resolution over a 14.0 km2 basin with an elevation range of 1474 - 2244 masl. Each of the major processes affecting snow accumulation and melt - precipitation, wind speed, solar radiation, thermal radiation, temperature, and vapor pressure - were independently degraded to 1 km resolution. Seasonal and event-specific results were analyzed. Results indicated that scale effects on melt vary by process and weather conditions. The dependence of melt simulations on the scaling of solar radiation fluxes also had a seasonal component. These process-based scaling characteristics should remain static through time as they are based on physical considerations. As such, these results not only provide guidance for current modeling efforts, but are also well suited to predicting how potential climate changes will affect the heterogeneity of mountain snow distributions.

Simulation based optimized beam velocity in additive manufacturing

NASA Astrophysics Data System (ADS)

Vignat, Frédéric; Béraud, Nicolas; Villeneuve, François

2017-08-01

Manufacturing good parts with additive technologies rely on melt pool dimension and temperature and are controlled by manufacturing strategies often decided on machine side. Strategies are built on beam path and variable energy input. Beam path are often a mix of contour and hatching strategies filling the contours at each slice. Energy input depend on beam intensity and speed and is determined from simple thermal models to control melt pool dimensions and temperature and ensure porosity free material. These models take into account variation in thermal environment such as overhanging surfaces or back and forth hatching path. However not all the situations are correctly handled and precision is limited. This paper proposes new method to determine energy input from full built chamber 3D thermal simulation. Using the results of the simulation, energy is modified to keep melt pool temperature in a predetermined range. The paper present first an experimental method to determine the optimal range of temperature. In a second part the method to optimize the beam speed from the simulation results is presented. Finally, the optimized beam path is tested in the EBM machine and built part are compared with part built with ordinary beam path.

Standard High Solids Vessel Design De-inventory Simulant Qualification

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fiskum, Sandra K.; Burns, Carolyn A.M.; Gauglitz, Phillip A.

The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is working to develop a Standard High Solids Vessel Design (SHSVD) process vessel. To support testing of this new design, WTP engineering staff requested that a Newtonian simulant be developed that would represent the de-inventory (residual high-density tank solids cleanout) process. Its basis and target characteristics are defined in 24590-WTP-ES-ENG-16-021 and implemented through PNNL Test Plan TP-WTPSP-132 Rev. 1.0. This document describes the de-inventory Newtonian carrier fluid (DNCF) simulant composition that will satisfy the basis requirement to mimic the density (1.18 g/mL ± 0.1 g/mL) and viscosity (2.8 cP ± 0.5more » cP) of 5 M NaOH at 25 °C.1 The simulant viscosity changes significantly with temperature. Therefore, various solution compositions may be required, dependent on the test stand process temperature range, to meet these requirements. Table ES.1 provides DNCF compositions at selected temperatures that will meet the density and viscosity specifications as well as the temperature range at which the solution will meet the acceptable viscosity tolerance.« less

Potential Predictability of U.S. Summer Climate with "Perfect" Soil Moisture

NASA Technical Reports Server (NTRS)

Yang, Fanglin; Kumar, Arun; Lau, K.-M.

2004-01-01

The potential predictability of surface-air temperature and precipitation over the United States continent was assessed for a GCM forced by observed sea surface temperatures and an estimate of observed ground soil moisture contents. The latter was obtained by substituting the GCM simulated precipitation, which is used to drive the GCM's land-surface component, with observed pentad-mean precipitation at each time step of the model's integration. With this substitution, the simulated soil moisture correlates well with an independent estimate of observed soil moisture in all seasons over the entire US continent. Significant enhancements on the predictability of surface-air temperature and precipitation were found in boreal late spring and summer over the US continent. Anomalous pattern correlations of precipitation and surface-air temperature over the US continent in the June-July-August season averaged for the 1979-2000 period increased from 0.01 and 0.06 for the GCM simulations without precipitation substitution to 0.23 and 0.3 1, respectively, for the simulations with precipitation substitution. Results provide an estimate for the limits of potential predictability if soil moisture variability is to be perfectly predicted. However, this estimate may be model dependent, and needs to be substantiated by other modeling groups.

Heat capacities and volumetric changes in the glass transition range: a constitutive approach based on the standard linear solid

NASA Astrophysics Data System (ADS)

Lion, Alexander; Mittermeier, Christoph; Johlitz, Michael

2017-09-01

A novel approach to represent the glass transition is proposed. It is based on a physically motivated extension of the linear viscoelastic Poynting-Thomson model. In addition to a temperature-dependent damping element and two linear springs, two thermal strain elements are introduced. In order to take the process dependence of the specific heat into account and to model its characteristic behaviour below and above the glass transition, the Helmholtz free energy contains an additional contribution which depends on the temperature history and on the current temperature. The model describes the process-dependent volumetric and caloric behaviour of glass-forming materials, and defines a functional relationship between pressure, volumetric strain, and temperature. If a model for the isochoric part of the material behaviour is already available, for example a model of finite viscoelasticity, the caloric and volumetric behaviour can be represented with the current approach. The proposed model allows computing the isobaric and isochoric heat capacities in closed form. The difference c_p -c_v is process-dependent and tends towards the classical expression in the glassy and equilibrium ranges. Simulations and theoretical studies demonstrate the physical significance of the model.

ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions.

PubMed

Ashraf, Chowdhury; Jain, Abhishek; Xuan, Yuan; van Duin, Adri C T

2017-02-15

In this paper, we present the first atomistic-scale based method for calculating ignition front propagation speed and hypothesize that this quantity is related to laminar flame speed. This method is based on atomistic-level molecular dynamics (MD) simulations with the ReaxFF reactive force field. Results reported in this study are for supercritical (P = 55 MPa and T u = 1800 K) combustion of hydrocarbons as elevated pressure and temperature are required to accelerate the dynamics for reactive MD simulations. These simulations are performed for different types of hydrocarbons, including alkyne, alkane, and aromatic, and are able to successfully reproduce the experimental trend of reactivity of these hydrocarbons. Moreover, our results indicate that the ignition front propagation speed under supercritical conditions has a strong dependence on equivalence ratio, similar to experimentally measured flame speeds at lower temperatures and pressures which supports our hypothesis that ignition front speed is a related quantity to laminar flame speed. In addition, comparisons between results obtained from ReaxFF simulation and continuum simulations performed under similar conditions show good qualitative, and reasonable quantitative agreement. This demonstrates that ReaxFF based MD-simulations are a promising tool to study flame speed/ignition front speed in supercritical hydrocarbon combustion.

Experimental simulation of the Unruh effect on an NMR quantum simulator

NASA Astrophysics Data System (ADS)

Jin, FangZhou; Chen, HongWei; Rong, Xing; Zhou, Hui; Shi, MingJun; Zhang, Qi; Ju, ChenYong; Cai, YiFu; Luo, ShunLong; Peng, XinHua; Du, JiangFeng

2016-03-01

The Unruh effect is one of the most fundamental manifestations of the fact that the particle content of a field theory is observer dependent. However, there has been so far no experimental verification of this effect, as the associated temperatures lie far below any observable threshold. Recently, physical phenomena, which are of great experimental challenge, have been investigated by quantum simulations in various fields. Here we perform a proof-of-principle simulation of the evolution of fermionic modes under the Unruh effect with a nuclear magnetic resonance (NMR) quantum simulator. By the quantum simulator, we experimentally demonstrate the behavior of Unruh temperature with acceleration, and we further investigate the quantum correlations quantified by quantum discord between two fermionic modes as seen by two relatively accelerated observers. It is shown that the quantum correlations can be created by the Unruh effect from the classically correlated states. Our work may provide a promising way to explore the quantum physics of accelerated systems.

Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.

PubMed

Qvist, Johan; Mattea, Carlos; Sunde, Erik P; Halle, Bertil

2012-05-28

Structural dynamics in liquid water slow down dramatically in the supercooled regime. To shed further light on the origin of this super-Arrhenius temperature dependence, we report high-precision (17)O and (2)H NMR relaxation data for H(2)O and D(2)O, respectively, down to 37 K below the equilibrium freezing point. With the aid of molecular dynamics (MD) simulations, we provide a detailed analysis of the rotational motions probed by the NMR experiments. The NMR-derived rotational correlation time τ(R) is the integral of a time correlation function (TCF) that, after a subpicosecond librational decay, can be described as a sum of two exponentials. Using a coarse-graining algorithm to map the MD trajectory on a continuous-time random walk (CTRW) in angular space, we show that the slowest TCF component can be attributed to large-angle molecular jumps. The mean jump angle is ∼48° at all temperatures and the waiting time distribution is non-exponential, implying dynamical heterogeneity. We have previously used an analogous CTRW model to analyze quasielastic neutron scattering data from supercooled water. Although the translational and rotational waiting times are of similar magnitude, most translational jumps are not synchronized with a rotational jump of the same molecule. The rotational waiting time has a stronger temperature dependence than the translation one, consistent with the strong increase of the experimentally derived product τ(R) D(T) at low temperatures. The present CTRW jump model is related to, but differs in essential ways from the extended jump model proposed by Laage and co-workers. Our analysis traces the super-Arrhenius temperature dependence of τ(R) to the rotational waiting time. We present arguments against interpreting this temperature dependence in terms of mode-coupling theory or in terms of mixture models of water structure.

Using Lunar Regolith for Organics: Plant Growth Test Using Soil Analogues

NASA Astrophysics Data System (ADS)

Kołodziejczyk, A.; Vos, H. C.; Harasymczuk, M.; Kraiński, M.; Foing, B. H.

2017-05-01

Plant development depends on environmental factors such light, humidity and temperature, seed quality, contaminations, and soil type. We study the use of lunar regolith simulants from Eifel volcanic region on the growth of plants.

Measurements and Experimental Database Review for Laminar Flame Speed Premixed Ch4/Air Flames

NASA Astrophysics Data System (ADS)

Zubrilin, I. A.; Matveev, S. S.; Matveev, S. G.; Idrisov, D. V.

2018-01-01

Laminar flame speed (SL ) of CH4 was determined at atmospheric pressure and initial gas temperatures in range from 298 to 358 K. The heat flux method was employed to measure the flame speed in non-stretched flames. The kinetic mechanism GRI 3.0 [1] were used to simulate SL . The measurements were compared with available literature results. The data determined with the heat flux method agree with some previous burner measurements and disagree with the data from some vessel closed method and counterflow method. The GRI 3.0 mechanism was able to reproduce the present experiments. Laminar flame speed was determined at pressures range from of 1 to 20 atmospheres through mechanism GRI 3.0. Based on experimental data and calculations was obtained SL dependence on pressure and temperature. The resulting of dependence recommended use during the numerical simulation of methane combustion.

Corrected Implicit Monte Carlo

DOE PAGES

Cleveland, Mathew Allen; Wollaber, Allan Benton

2018-01-02

Here in this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle formore » frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. Finally, we present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.« less

Unfolding and melting of DNA (RNA) hairpins: the concept of structure-specific 2D dynamic landscapes.

PubMed

Lin, Milo M; Meinhold, Lars; Shorokhov, Dmitry; Zewail, Ahmed H

2008-08-07

A 2D free-energy landscape model is presented to describe the (un)folding transition of DNA/RNA hairpins, together with molecular dynamics simulations and experimental findings. The dependence of the (un)folding transition on the stem sequence and the loop length is shown in the enthalpic and entropic contributions to the free energy. Intermediate structures are well defined by the two coordinates of the landscape during (un)zipping. Both the free-energy landscape model and the extensive molecular dynamics simulations totaling over 10 mus predict the existence of temperature-dependent kinetic intermediate states during hairpin (un)zipping and provide the theoretical description of recent ultrafast temperature-jump studies which indicate that hairpin (un)zipping is, in general, not a two-state process. The model allows for lucid prediction of the collapsed state(s) in simple 2D space and we term it the kinetic intermediate structure (KIS) model.

Corrected implicit Monte Carlo

NASA Astrophysics Data System (ADS)

Cleveland, M. A.; Wollaber, A. B.

2018-04-01

In this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle for frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. We present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.

Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-05-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.

A defect model for UO2+x based on electrical conductivity and deviation from stoichiometry measurements

NASA Astrophysics Data System (ADS)

Garcia, Philippe; Pizzi, Elisabetta; Dorado, Boris; Andersson, David; Crocombette, Jean-Paul; Martial, Chantal; Baldinozzi, Guido; Siméone, David; Maillard, Serge; Martin, Guillaume

2017-10-01

Electrical conductivity of UO2+x shows a strong dependence upon oxygen partial pressure and temperature which may be interpreted in terms of prevailing point defects. A simulation of this property along with deviation from stoichiometry is carried out based on a model that takes into account the presence of impurities, oxygen interstitials, oxygen vacancies, holes, electrons and clusters of oxygen atoms. The equilibrium constants for each defect reaction are determined to reproduce the experimental data. An estimate of defect concentrations and their dependence upon oxygen partial pressure can then be determined. The simulations carried out for 8 different temperatures (973-1673 K) over a wide range of oxygen partial pressures are discussed and resulting defect equilibrium constants are plotted in an Arrhenius diagram. This provides an estimate of defect formation energies which may further be compared to other experimental data or ab-initio and empirical potential calculations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cleveland, Mathew Allen; Wollaber, Allan Benton

Here in this work we develop a set of nonlinear correction equations to enforce a consistent time-implicit emission temperature for the original semi-implicit IMC equations. We present two possible forms of correction equations: one results in a set of non-linear, zero-dimensional, non-negative, explicit correction equations, and the other results in a non-linear, non-negative, Boltzman transport correction equation. The zero-dimensional correction equations adheres to the maximum principle for the material temperature, regardless of frequency-dependence, but does not prevent maximum principle violation in the photon intensity, eventually leading to material overheating. The Boltzman transport correction guarantees adherence to the maximum principle formore » frequency-independent simulations, at the cost of evaluating a reduced source non-linear Boltzman equation. Finally, we present numerical evidence suggesting that the Boltzman transport correction, in its current form, significantly improves time step limitations but does not guarantee adherence to the maximum principle for frequency-dependent simulations.« less

Oxygen vacancy effect on dielectric and hysteretic properties of zigzag ferroelectric iron dioxide nanoribbon

NASA Astrophysics Data System (ADS)

Zriouel, S.; Taychour, B.; Yahyaoui, F. El; Drissi, L. B.

2017-07-01

Zigzag FeO2 nanoribbon defected by the removal of oxygen atoms is simulated using Monte Carlo simulations. All possible arrangements of positions and number of oxygen vacancy are investigated. Temperature dependence of polarization, dielectric susceptibility, internal energy, specific heat and dielectric hysteresis loops are all studied. Results show the presence of second order phase transition and Q - type behavior. Dielectric properties dependence on ribbon's edge, positions and number of oxygen vacancy are discussed in detail. Moreover, single and square hysteresis loops are observed whatever the number of oxygen vacancy in the system.

Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order–disorder transitions in Pt–Rh nanoparticles

PubMed Central

Stahl, Christian; Albe, Karsten

2012-01-01

Summary Nanoparticles of Pt–Rh were studied by means of lattice-based Monte Carlo simulations with respect to the stability of ordered D022- and 40-phases as a function of particle size and composition. By thermodynamic integration in the semi-grand canonical ensemble, phase diagrams for particles with a diameter of 7.8 nm, 4.3 nm and 3.1 nm were obtained. Size-dependent trends such as the lowering of the critical ordering temperature, the broadening of the compositional stability range of the ordered phases, and the narrowing of the two-phase regions were observed and discussed in the context of complete size-dependent nanoparticle phase diagrams. In addition, an ordered surface phase emerges at low temperatures and low platinum concentration. A decrease of platinum surface segregation with increasing global platinum concentration was observed, when a second, ordered phase is formed inside the core of the particle. The order–disorder transitions were analyzed in terms of the Warren–Cowley short-range order parameters. Concentration-averaged short-range order parameters were used to remove the surface segregation bias of the conventional short-range order parameters. Using this procedure, it was shown that the short-range order in the particles at high temperatures is bulk-like. PMID:22428091

Application of hierarchical equations of motion (HEOM) to time dependent quantum transport at zero and finite temperatures

NASA Astrophysics Data System (ADS)

Tian, Heng; Chen, GuanHua

2013-10-01

Going beyond the limitations of our earlier works [X. Zheng, F. Wang, C.Y. Yam, Y. Mo, G.H. Chen, Phys. Rev. B 75, 195127 (2007); X. Zheng, G.H. Chen, Y. Mo, S.K. Koo, H. Tian, C.Y. Yam, Y.J. Yan, J. Chem. Phys. 133, 114101 (2010)], we propose, in this manuscript, a new alternative approach to simulate time-dependent quantum transport phenomenon from first-principles. This new practical approach, still retaining the formal exactness of HEOM framework, does not rely on any intractable parametrization scheme and the pole structure of Fermi distribution function, thus, can seamlessly incorporated into first-principles simulation and treat transient response of an open electronic systems to an external bias voltage at both zero and finite temperatures on the equal footing. The salient feature of this approach is surveyed, and its time complexity is analysed. As a proof-of-principle of this approach, simulation of the transient current of one dimensional tight-binding chain, driven by some direct external voltages, is demonstrated.

Molecular Dynamics Simulations of Shock Wave Propagation across the Nitromethane Crystal-Melt Interface

NASA Astrophysics Data System (ADS)

Jiang, Shan; Sewell, Thomas D.; Thompson, Donald L.

2015-06-01

We are interested in understanding the fundamental processes that occur during propagation of shock waves across the crystal-melt interface in molecular substances. We have carried out molecular dynamics simulations of shock passage from the nitromethane (100)-oriented crystal into the melt and vice versa using the fully flexible, non-reactive Sorescu, Rice, and Thompson force field. A stable interface was established for a temperature near the melting point by using a combination of isobaric-isothermal (NPT) and isochoric-isothermal (NVT) simulations. The equilibrium bulk and interfacial regions were characterized using spatial-temporal distributions of molecular number density, kinetic and potential energy, and C-N bond orientations. Those same properties were calculated as functions of time during shock propagation. As expected, the local temperatures (intermolecular, intramolecular, and total) and stress states differed significantly between the liquid and crystal regions and depending on the direction of shock propagation. Substantial differences in the spatial distribution of shock-induced defect structures in the crystalline region were observed depending on the direction of shock propagation. Research supported by the U.S. Army Research Office.

Addressing Spatial Dependence Bias in Climate Model Simulations—An Independent Component Analysis Approach

NASA Astrophysics Data System (ADS)

Nahar, Jannatun; Johnson, Fiona; Sharma, Ashish

2018-02-01

Conventional bias correction is usually applied on a grid-by-grid basis, meaning that the resulting corrections cannot address biases in the spatial distribution of climate variables. To solve this problem, a two-step bias correction method is proposed here to correct time series at multiple locations conjointly. The first step transforms the data to a set of statistically independent univariate time series, using a technique known as independent component analysis (ICA). The mutually independent signals can then be bias corrected as univariate time series and back-transformed to improve the representation of spatial dependence in the data. The spatially corrected data are then bias corrected at the grid scale in the second step. The method has been applied to two CMIP5 General Circulation Model simulations for six different climate regions of Australia for two climate variables—temperature and precipitation. The results demonstrate that the ICA-based technique leads to considerable improvements in temperature simulations with more modest improvements in precipitation. Overall, the method results in current climate simulations that have greater equivalency in space and time with observational data.

Scale dependency of regional climate modeling of current and future climate extremes in Germany

NASA Astrophysics Data System (ADS)

Tölle, Merja H.; Schefczyk, Lukas; Gutjahr, Oliver

2017-11-01

A warmer climate is projected for mid-Europe, with less precipitation in summer, but with intensified extremes of precipitation and near-surface temperature. However, the extent and magnitude of such changes are associated with creditable uncertainty because of the limitations of model resolution and parameterizations. Here, we present the results of convection-permitting regional climate model simulations for Germany integrated with the COSMO-CLM using a horizontal grid spacing of 1.3 km, and additional 4.5- and 7-km simulations with convection parameterized. Of particular interest is how the temperature and precipitation fields and their extremes depend on the horizontal resolution for current and future climate conditions. The spatial variability of precipitation increases with resolution because of more realistic orography and physical parameterizations, but values are overestimated in summer and over mountain ridges in all simulations compared to observations. The spatial variability of temperature is improved at a resolution of 1.3 km, but the results are cold-biased, especially in summer. The increase in resolution from 7/4.5 km to 1.3 km is accompanied by less future warming in summer by 1 ∘C. Modeled future precipitation extremes will be more severe, and temperature extremes will not exclusively increase with higher resolution. Although the differences between the resolutions considered (7/4.5 km and 1.3 km) are small, we find that the differences in the changes in extremes are large. High-resolution simulations require further studies, with effective parameterizations and tunings for different topographic regions. Impact models and assessment studies may benefit from such high-resolution model results, but should account for the impact of model resolution on model processes and climate change.

Process Modeling and Validation for Metal Big Area Additive Manufacturing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, Srdjan; Nycz, Andrzej; Noakes, Mark W.

Metal Big Area Additive Manufacturing (mBAAM) is a new additive manufacturing (AM) technology based on the metal arc welding. A continuously fed metal wire is melted by an electric arc that forms between the wire and the substrate, and deposited in the form of a bead of molten metal along the predetermined path. Objects are manufactured one layer at a time starting from the base plate. The final properties of the manufactured object are dependent on its geometry and the metal deposition path, in addition to depending on the basic welding process parameters. Computational modeling can be used to acceleratemore » the development of the mBAAM technology as well as a design and optimization tool for the actual manufacturing process. We have developed a finite element method simulation framework for mBAAM using the new features of software ABAQUS. The computational simulation of material deposition with heat transfer is performed first, followed by the structural analysis based on the temperature history for predicting the final deformation and stress state. In this formulation, we assume that two physics phenomena are coupled in only one direction, i.e. the temperatures are driving the deformation and internal stresses, but their feedback on the temperatures is negligible. The experiment instrumentation (measurement types, sensor types, sensor locations, sensor placements, measurement intervals) and the measurements are presented. The temperatures and distortions from the simulations show good correlation with experimental measurements. Ongoing modeling work is also briefly discussed.« less

Confinement by carbon nanotubes drastically alters the boiling and critical behavior of water droplets.

PubMed

Chaban, Vitaly V; Prezhdo, Victor V; Prezhdo, Oleg V

2012-03-27

Vapor pressure grows rapidly above the boiling temperature, and past the critical point liquid droplets disintegrate. Our atomistic simulations show that this sequence of events is reversed inside carbon nanotubes (CNT). Droplets disintegrate first and at low temperature, while pressure remains low. The droplet disintegration temperature is independent of the CNT diameter. In contrast, depending on CNT diameter, a temperature that is much higher than the bulk boiling temperature is required to raise the internal pressure. The control over pressure by CNT size can be useful for therapeutic drug delivery. © 2012 American Chemical Society

Temperature effects on metal-alumina-nitride-oxide-silicon memory operations

NASA Astrophysics Data System (ADS)

Padovani, Andrea; Larcher, Luca; Heh, Dawei; Bersuker, Gennadi; Della Marca, Vincenzo; Pavan, Paolo

2010-05-01

We present a detailed investigation of temperature effects on the operation of TaN/Al2O3/Si3N4/SiO2/Si (TANOS) memory devices. We show that not only retention but also program and erase operations are affected significantly by temperature. Using a large set of experimental data and simulations on a variety of TANOS stacks, we show that the temperature dependence of TANOS program and erase operations can be explained by accounting for that the alumina dielectric constant increases by 20%-25% over a 125 K temperature range.

Magnetocaloric effect and magnetic properties in SmFe1-xMnxO3 perovskite: Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Erchidi Elyacoubi, A. S.; Masrour, R.; Jabar, A.

2018-03-01

We have used Monte Carlo simulation to study the magnetocaloric effect on SmFe1-xMnxO3 perovskite. The temperature-dependent magnetization shows that the Néel temperature of the weak-ferromagnetic SmFeO3 decreases as Fe ions are substituted by Mn ions. A paramagnetic-to-weak-antiferromagnetic transition with decreasing the temperature is observed and the corresponding Néel temperature essentially decreases as the Mn content increases. The magnetocaloric effect shows two peaks related to magnetic behavior changes, at paramagnetic-like behavior TK(K) and at Néel temperature TN(K) of SmFe1-xMnxO3. The second phase transition is established. The magnetic entropy change is given for a several magnetic fields. We have also determined the relative cooling power for dilution x = 0.5 and for a several external magnetic fields. Finally, the magnetic hysteresis cycles have been obtained with different dilutions x and temperatures values.

Crystalline-like temperature dependence of the electrical characteristics in amorphous Indium-Gallium-Zinc-Oxide thin film transistors

NASA Astrophysics Data System (ADS)

Estrada, M.; Hernandez-Barrios, Y.; Cerdeira, A.; Ávila-Herrera, F.; Tinoco, J.; Moldovan, O.; Lime, F.; Iñiguez, B.

2017-09-01

A crystalline-like temperature dependence of the electrical characteristics of amorphous Indium-Gallium-Zinc-Oxide (a-IGZO) thin film transistors (TFTs) is reported, in which the drain current reduces as the temperature is increased. This behavior appears for values of drain and gate voltages above which a change in the predominant conduction mechanism occurs. After studying the possible conduction mechanisms, it was determined that, for gate and drain voltages below these values, hopping is the predominant mechanism with the current increasing with temperature, while for values above, the predominant conduction mechanism becomes percolation in the conduction band or band conduction and IDS reduces as the temperature increases. It was determined that this behavior appears, when the effect of trapping is reduced, either by varying the density of states, their characteristic energy or both. Simulations were used to further confirm the causes of the observed behavior.

Differential absorption lidar measurements of atmospheric temperature and pressure profiles

NASA Technical Reports Server (NTRS)

Korb, C. L.

1981-01-01

The theory and methodology of using differential absorption lidar techniques for the remote measurement of atmospheric pressure profiles, surface pressure, and temperature profiles from ground, air, and space-based platforms are presented. Pressure measurements are effected by means of high resolution measurement of absorption at the edges of the oxygen A band lines where absorption is pressure dependent due to collisional line broadening. Temperature is assessed using measurements of the absorption at the center of the oxygen A band line originating from a quantum state with high ground state energy. The population of the state is temperature dependent, allowing determination of the temperature through the Boltzmann term. The results of simulations of the techniques using Voigt profile and variational analysis are reported for ground-based, airborne, and Shuttle-based systems. Accuracies in the 0.5-1.0 K and 0.1-0.3% range are projected.

Modeling the thermo-acoustic effects of thermal-dependent speed of sound and acoustic absorption of biological tissues during focused ultrasound hyperthermia.

PubMed

López-Haro, S A; Gutiérrez, M I; Vera, A; Leija, L

2015-10-01

To evaluate the effects of thermal dependence of speed of sound (SOS) and acoustic absorption of biological tissues during noninvasive focused ultrasound (US) hyperthermia therapy. A finite element (FE) model was used to simulate hyperthermia therapy in the liver by noninvasive focused US. The model consisted of an ultrasonic focused transducer radiating a four-layer biological medium composed of skin, fat, muscle, and liver. The acoustic field and temperature distribution along the layers were obtained after 15 s of hyperthermia therapy using the bio-heat equation. The model solution was found with and without the thermal dependence of SOS and acoustic absorption of biological tissues. The inclusion of the thermal dependence of the SOS generated an increment of 0.4 mm in the longitudinal focus axis of the acoustic field. Moreover, results indicate an increment of the hyperthermia area (zone with temperature above 43 °C), and a maximum temperature difference of almost 3.5 °C when the thermal dependence of absorption was taken into account. The increment of the achieved temperatures at the treatment zone indicated that the effects produced by the thermal dependence of SOS and absorption must be accounted for when planning hyperthermia treatment in order to avoid overheating undesired regions.

Monte-Carlo modelling of nano-material photocatalysis: bridging photocatalytic activity and microscopic charge kinetics.

PubMed

Liu, Baoshun

2016-04-28

In photocatalysis, it is known that light intensity, organic concentration, and temperature affect the photocatalytic activity by changing the microscopic kinetics of holes and electrons. However, how the microscopic kinetics of holes and electrons relates to the photocatalytic activity was not well known. In the present research, we developed a Monte-Carlo random walking model that involved all of the charge kinetics, including the photo-generation, the recombination, the transport, and the interfacial transfer of holes and electrons, to simulate the overall photocatalytic reaction, which we called a "computer experiment" of photocatalysis. By using this model, we simulated the effect of light intensity, temperature, and organic surface coverage on the photocatalytic activity and the density of the free electrons that accumulate in the simulated system. It was seen that the increase of light intensity increases the electron density and its mobility, which increases the probability for a hole/electron to find an electron/hole for recombination, and consequently led to an apparent kinetics that the quantum yield (QY) decreases with the increase of light intensity. It was also seen that the increase of organic surface coverage could increase the rate of hole interfacial transfer and result in the decrease of the probability for an electron to recombine with a hole. Moreover, the increase of organic coverage on the nano-material surface can also increase the accumulation of electrons, which enhances the mobility for electrons to undergo interfacial transfer, and finally leads to the increase of photocatalytic activity. The simulation showed that the temperature had a more complicated effect, as it can simultaneously change the activation of electrons, the interfacial transfer of holes, and the interfacial transfer of electrons. It was shown that the interfacial transfer of holes might play a main role at low temperature, with the temperature-dependence of QY conforming to the Arrhenius model. The activation of electrons from the traps to the conduction band might become important at high temperature, which accelerates the electron movement for recombination and leads to a temperature dependence of QY that deviates from the Arrhenius model.

Effects of temperature-dependent molecular absorption coefficients on the thermal infrared remote sensing of the earth surface

NASA Technical Reports Server (NTRS)

Wan, Zhengming; Dozier, Jeff

1992-01-01

The effect of temperature-dependent molecular absorption coefficients on thermal infrared spectral signatures measured from satellite sensors is investigated by comparing results from the atmospheric transmission and radiance codes LOWTRAN and MODTRAN and the accurate multiple scattering radiative transfer model ATRAD for different atmospheric profiles. The sensors considered include the operational NOAA AVHRR and two research instruments planned for NASA's Earth Observing System (EOS): MODIS-N (Moderate Resolution Imaging Spectrometer-Nadir-Mode) and ASTER (Advanced Spaceborne Thermal Emission and Reflection Radiometer). The difference in band transmittance is as large as 6 percent for some thermal bands within atmospheric windows and more than 30 percent near the edges of these atmospheric windows. The effect of temperature-dependent molecular absorption coefficients on satellite measurements of sea-surface temperature can exceed 0.6 K. Quantitative comparison and factor analysis indicate that more accurate measurements of molecular absorption coefficients and better radiative transfer simulation methods are needed to achieve SST accuracy of 0.3 K, as required for global numerical models of climate, and to develop land-surface temperature algorithms at the 1-K accuracy level.

3-D Modeling of Directional Solidification of a Non-Dilute Alloy with Temperature and Concentration Fields Coupling via Materials Properties Dependence and via Double Diffusive Convection

NASA Technical Reports Server (NTRS)

Bune, Andris V.; Gillies, Donald C.; Lehoczky, Sandor L.

1998-01-01

Numerical simulation of the HgCdTe growth by the vertical Bridgman method was performed using FIDAP finite element code. Double-diffusive melt convection is analyzed, as the primary factor at controls inhomogeneity of the solidified material. Temperature and concentration fields in the model are also coupled via material properties, such as thermal and solutal expansion coefficients with the dependence on both temperature and concentration, and melting temperature evaluation from pseudobinary CdTe-HgTe phase diagram. Experimental measurements were used to obtain temperature boundary conditions. Parametric study of the melt convection dependence on the gravity conditions was undertaken. It was found, that the maximum convection velocity in the melt can be reduced under certain conditions. Optimal conditions to obtain a near flat solidified interface are discussed. The predicted interface shape is in agreement with one obtained experimentally by quenching. The results of 3-D calculations are compared with previous 2- D findings. A video film featuring 3-D melt convection will be presented.

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Chandra, Sharat; Valsakumar, M. C.

2015-08-01

Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, < {{h}2}> , shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration.

A dynamic model for plant growth: validation study under changing temperatures

NASA Technical Reports Server (NTRS)

Wann, M.; Raper, C. D. Jr; Raper CD, J. r. (Principal Investigator)

1984-01-01

A dynamic simulation model to describe vegetative growth of plants, for which some functions and parameter values have been estimated previously by optimization search techniques and numerical experimentation based on data from constant temperature experiments, is validated under conditions of changing temperatures. To test the predictive capacity of the model, dry matter accumulation in the leaves, stems, and roots of tobacco plants (Nicotiana tabacum L.) was measured at 2- or 3-day intervals during a 5-week period when temperatures in controlled-environment rooms were programmed for changes at weekly and daily intervals and in ascending or descending sequences within a range of 14 to 34 degrees C. Simulations of dry matter accumulation and distribution were carried out using the programmed changes for experimental temperatures and compared with the measured values. The agreement between measured and predicted values was close and indicates that the temperature-dependent functional forms derived from constant-temperature experiments are adequate for modelling plant growth responses to conditions of changing temperatures with switching intervals as short as 1 day.

Variability in Temperature-Related Mortality Projections under Climate Change

PubMed Central

Benmarhnia, Tarik; Sottile, Marie-France; Plante, Céline; Brand, Allan; Casati, Barbara; Fournier, Michel

2014-01-01

Background: Most studies that have assessed impacts on mortality of future temperature increases have relied on a small number of simulations and have not addressed the variability and sources of uncertainty in their mortality projections. Objectives: We assessed the variability of temperature projections and dependent future mortality distributions, using a large panel of temperature simulations based on different climate models and emission scenarios. Methods: We used historical data from 1990 through 2007 for Montreal, Quebec, Canada, and Poisson regression models to estimate relative risks (RR) for daily nonaccidental mortality in association with three different daily temperature metrics (mean, minimum, and maximum temperature) during June through August. To estimate future numbers of deaths attributable to ambient temperatures and the uncertainty of the estimates, we used 32 different simulations of daily temperatures for June–August 2020–2037 derived from three global climate models (GCMs) and a Canadian regional climate model with three sets of RRs (one based on the observed historical data, and two on bootstrap samples that generated the 95% CI of the attributable number (AN) of deaths). We then used analysis of covariance to evaluate the influence of the simulation, the projected year, and the sets of RRs used to derive the attributable numbers of deaths. Results: We found that < 1% of the variability in the distributions of simulated temperature for June–August of 2020–2037 was explained by differences among the simulations. Estimated ANs for 2020–2037 ranged from 34 to 174 per summer (i.e., June–August). Most of the variability in mortality projections (38%) was related to the temperature–mortality RR used to estimate the ANs. Conclusions: The choice of the RR estimate for the association between temperature and mortality may be important to reduce uncertainty in mortality projections. Citation: Benmarhnia T, Sottile MF, Plante C, Brand A, Casati B, Fournier M, Smargiassi A. 2014. Variability in temperature-related mortality projections under climate change. Environ Health Perspect 122:1293–1298; http://dx.doi.org/10.1289/ehp.1306954 PMID:25036003

NASTRAN thermal analyzer: Theory and application including a guide to modeling engineering problems, volume 2. [sample problem library guide

NASA Technical Reports Server (NTRS)

Jackson, C. E., Jr.

1977-01-01

A sample problem library containing 20 problems covering most facets of Nastran Thermal Analyzer modeling is presented. Areas discussed include radiative interchange, arbitrary nonlinear loads, transient temperature and steady-state structural plots, temperature-dependent conductivities, simulated multi-layer insulation, and constraint techniques. The use of the major control options and important DMAP alters is demonstrated.

Examinations of electron temperature calculation methods in Thomson scattering diagnostics.

PubMed

Oh, Seungtae; Lee, Jong Ha; Wi, Hanmin

2012-10-01

Electron temperature from Thomson scattering diagnostic is derived through indirect calculation based on theoretical model. χ-square test is commonly used in the calculation, and the reliability of the calculation method highly depends on the noise level of input signals. In the simulations, noise effects of the χ-square test are examined and scale factor test is proposed as an alternative method.

Modeling of mid-infrared quantum cascade lasers: The role of temperature and operating field strength on the laser performance

NASA Astrophysics Data System (ADS)

Yousefvand, Hossein Reza

2017-07-01

In this paper a self-consistent numerical approach to study the temperature and bias dependent characteristics of mid-infrared (mid-IR) quantum cascade lasers (QCLs) is presented which integrates a number of quantum mechanical models. The field-dependent laser parameters including the nonradiative scattering times, the detuning and energy levels, the escape activation energy, the backfilling excitation energy and dipole moment of the optical transition are calculated for a wide range of applied electric fields by a self-consistent solution of Schrodinger-Poisson equations. A detailed analysis of performance of the obtained structure is carried out within a self-consistent solution of the subband population rate equations coupled with carrier coherent transport equations through the sequential resonant tunneling, by taking into account the temperature and bias dependency of the relevant parameters. Furthermore, the heat transfer equation is included in order to calculate the carrier temperature inside the active region levels. This leads to a compact predictive model to analyze the temperature and electric field dependent characteristics of the mid-IR QCLs such as the light-current (L-I), electric field-current (F-I) and core temperature-electric field (T-F) curves. For a typical mid-IR QCL, a good agreement was found between the simulated temperature-dependent L-I characteristic and experimental data, which confirms validity of the model. It is found that the main characteristics of the device such as output power and turn-on delay time are degraded by interplay between the temperature and Stark effects.

Temperature effects on drift of suspended single-domain particles induced by the Magnus force

NASA Astrophysics Data System (ADS)

Denisov, S. I.; Lyutyy, T. V.; Reva, V. V.; Yermolenko, A. S.

2018-03-01

We study the temperature dependence of the drift velocity of single-domain ferromagnetic particles induced by the Magnus force in a dilute suspension. A set of stochastic equations describing the translational and rotational dynamics of particles is derived, and the particle drift velocity that depends on components of the average particle magnetization is introduced. The Fokker-Planck equation for the probability density of magnetization orientations is solved analytically in the limit of strong thermal fluctuations for both the planar rotor and general models. Using these solutions, we calculate the drift velocity and show that the out-of-plane fluctuations of magnetization, which are not accounted for in the planar rotor model, play an important role. In the general case of arbitrary fluctuations, we investigate the temperature dependence of the drift velocity by numerically simulating a set of effective stochastic differential equations for the magnetization dynamics.

Temperature-dependent layer breathing modes in two-dimensional materials

NASA Astrophysics Data System (ADS)

Maity, Indrajit; Maiti, Prabal K.; Jain, Manish

2018-04-01

Relative out-of-plane displacements of the constituent layers of two-dimensional materials give rise to unique low-frequency breathing modes. By computing the height-height correlation functions from molecular dynamics simulations, we show that the layer breathing modes (LBMs) can be mapped consistently to vibrations of a simple linear chain model. Our calculated thickness dependence of LBM frequencies for few-layer (FL) graphene and molybdenum disulfide (MoS2) are in excellent agreement with available experiments. Our results show a redshift of LBM frequency with an increase in temperature, which is a direct consequence of anharmonicities present in the interlayer interaction. We also predict the thickness and temperature dependence of LBM frequencies for FL hexagonal boron nitride. Our Rapid Communication provides a simple and efficient way to probe the interlayer interaction for layered materials and their heterostructures with the inclusion of anharmonic effects.

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

DOE PAGES

Davidovits, Seth; Fisch, Nathaniel J.

2017-12-21

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Cardiac sodium channel Markov model with temperature dependence and recovery from inactivation.

PubMed Central

Irvine, L A; Jafri, M S; Winslow, R L

1999-01-01

A Markov model of the cardiac sodium channel is presented. The model is similar to the CA1 hippocampal neuron sodium channel model developed by Kuo and Bean (1994. Neuron. 12:819-829) with the following modifications: 1) an additional open state is added; 2) open-inactivated transitions are made voltage-dependent; and 3) channel rate constants are exponential functions of enthalpy, entropy, and voltage and have explicit temperature dependence. Model parameters are determined using a simulated annealing algorithm to minimize the error between model responses and various experimental data sets. The model reproduces a wide range of experimental data including ionic currents, gating currents, tail currents, steady-state inactivation, recovery from inactivation, and open time distributions over a temperature range of 10 degrees C to 25 degrees C. The model also predicts measures of single channel activity such as first latency, probability of a null sweep, and probability of reopening. PMID:10096885

Modeling turbulent energy behavior and sudden viscous dissipation in compressing plasma turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Davidovits, Seth; Fisch, Nathaniel J.

Here, we present a simple model for the turbulent kinetic energy behavior of subsonic plasma turbulence undergoing isotropic three-dimensional compression, which may exist in various inertial confinement fusion experiments or astrophysical settings. The plasma viscosity depends on both the temperature and the ionization state, for which many possible scalings with compression are possible. For example, in an adiabatic compression the temperature scales as 1/L 2, with L the linear compression ratio, but if thermal energy loss mechanisms are accounted for, the temperature scaling may be weaker. As such, the viscosity has a wide range of net dependencies on the compression.more » The model presented here, with no parameter changes, agrees well with numerical simulations for a range of these dependencies. This model permits the prediction of the partition of injected energy between thermal and turbulent energy in a compressing plasma.« less

Frustrated honeycomb-lattice bilayer quantum antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Krokhmalskii, Taras; Baliha, Vasyl; Derzhko, Oleg; Schulenburg, Jörg; Richter, Johannes

2018-05-01

Frustrated bilayer quantum magnets have attracted attention as flat-band spin systems with unconventional thermodynamic properties. We study the low-temperature properties of a frustrated honeycomb-lattice bilayer spin-1/2 isotropic (XXX) Heisenberg antiferromagnet in a magnetic field by means of an effective low-energy theory using exact diagonalizations and quantum Monte Carlo simulations. Our main focus is on the magnetization curve and the temperature dependence of the specific heat indicating a finite-temperature phase transition in high magnetic fields.

Study of In-Trap Ion Clouds by Ion Trajectory Simulations.

PubMed

Zhou, Xiaoyu; Liu, Xinwei; Cao, Wenbo; Wang, Xiao; Li, Ming; Qiao, Haoxue; Ouyang, Zheng

2018-02-01

Gaussian distribution has been utilized to describe the global number density distribution of ion cloud in the Paul trap, which is known as the thermal equilibrium theory and widely used in theoretical modeling of ion clouds in the ion traps. Using ion trajectory simulations, however, the ion clouds can now also be treated as a dynamic ion flow field and the location-dependent features could now be characterized. This study was carried out to better understand the in-trap ion cloud properties, such as the local particle velocity and temperature. The local ion number densities were found to be heterogeneously distributed in terms of mean and distribution width; the velocity and temperature of the ion flow varied with pressure depending on the flow type of the neutral molecules; and the "quasi-static" equilibrium status can only be achieved after a certain number of collisions, for which the time period is pressure-dependent. This work provides new insights of the ion clouds that are globally stable but subjected to local rf heating and collisional cooling. Graphical Abstract ᅟ.

Dislocation mediated alignment during metal nanoparticle coalescence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lange, A. P.; Samanta, A.; Majidi, H.

2016-09-13

Dislocation mediated alignment processes during gold nanoparticle coalescence were studied at low and high temperatures using molecular dynamics simulations and transmission electron microscopy. Particles underwent rigid body rotations immediately following attachment in both low temperature (500 K) simulated coalescence events and low temperature (~315 K) transmission electron microscopy beam heating experiments. In many low temperature simulations, some degree of misorientation between particles remained after rigid body rotations, which was accommodated by grain boundary dislocation nodes. These dislocations were either sessile and remained at the interface for the duration of the simulation or dissociated and cross-slipped through the adjacent particles, leadingmore » to improved co-alignment. Minimal rigid body rotations were observed during or immediately following attachment in high temperature (1100 K) simulations, which is attributed to enhanced diffusion at the particles' interface. However, rotation was eventually induced by {111} slip on planes parallel to the neck groove. These deformation modes led to the formation of single and multi-fold twins whose structures depended on the initial orientation of the particles. The driving force for {111} slip is attributed to high surface stresses near the intersection of low energy {111} facets in the neck region. The details of this twinning process were examined in detail using simulated trajectories, and the results reveal possible mechanisms for the nucleation and propagation of Shockley partials on consecutive planes. Deformation twinning was also observed in-situ using transmission electron microscopy, which resulted in the co-alignment of a set of the particles' {111} planes across their grain boundary and an increase in their dihedral angle. As a result, this constitutes the first detailed experimental observation of deformation twinning during nanoparticle coalescence, validating simulation results presented here and elsewhere.« less

Land surface temperature measurements from EOS MODIS data

NASA Technical Reports Server (NTRS)

Wan, Zhengming

1994-01-01

A generalized split-window method for retrieving land-surface temperature (LST) from AVHRR and MODIS data has been developed. Accurate radiative transfer simulations show that the coefficients in the split-window algorithm for LST must depend on the viewing angle, if we are to achieve a LST accuracy of about 1 K for the whole scan swath range (+/-55.4 deg and +/-55 deg from nadir for AVHRR and MODIS, respectively) and for the ranges of surface temperature and atmospheric conditions over land, which are much wider than those over oceans. We obtain these coefficients from regression analysis of radiative transfer simulations, and we analyze sensitivity and error by using results from systematic radiative transfer simulations over wide ranges of surface temperatures and emissivities, and atmospheric water vapor abundance and temperatures. Simulations indicated that as atmospheric column water vapor increases and viewing angle is larger than 45 deg it is necessary to optimize the split-window method by separating the ranges of the atmospheric column water vapor and lower boundary temperature, and the surface temperature into tractable sub-ranges. The atmospheric lower boundary temperature and (vertical) column water vapor values retrieved from HIRS/2 or MODIS atmospheric sounding channels can be used to determine the range where the optimum coefficients of the split-window method are given. This new LST algorithm not only retrieves LST more accurately but also is less sensitive than viewing-angle independent LST algorithms to the uncertainty in the band emissivities of the land-surface in the split-window and to the instrument noise.

Elevated temperature crack growth

NASA Technical Reports Server (NTRS)

Kim, K. S.; Vanstone, R. H.

1992-01-01

The purpose of this program was to extend the work performed in the base program (CR 182247) into the regime of time-dependent crack growth under isothermal and thermal mechanical fatigue (TMF) loading, where creep deformation also influences the crack growth behavior. The investigation was performed in a two-year, six-task, combined experimental and analytical program. The path-independent integrals for application to time-dependent crack growth were critically reviewed. The crack growth was simulated using a finite element method. The path-independent integrals were computed from the results of finite-element analyses. The ability of these integrals to correlate experimental crack growth data were evaluated under various loading and temperature conditions. The results indicate that some of these integrals are viable parameters for crack growth prediction at elevated temperatures.

Temperature Dependence of Thermodynamic Properties of Thallium Chloride and Thallium Bromide

NASA Astrophysics Data System (ADS)

Kavanoz, H. B.

2015-02-01

Thermodynamic properties as lattice parameters, thermal expansion, heat capacities Cp and Cv, bulk modulus, and Gruneisen parameter of ionic halides TlCl and TlBr in solid and liquid phases were studied using classical molecular dynamics simulation (MD) with interionic Vashistha-Rahman (VR) model potential. In addition to the static and transport properties which have been previously reported by the author [13], this study further confirms that temperature dependence of the calculated thermophysical properties of TlCl and TlBr are in agreement with the available experimental data at both solid and liquid phases in terms of providing an alternative rigid ion potential. The results give a fairly good description of TlCl and TlBr in the temperature range 10-1000 K.

Numerical simulation of humidification and heating during inspiration within an adult nose.

PubMed

Sommer, F; Kroger, R; Lindemann, J

2012-06-01

The temperature of inhaled air is highly relevant for the humidification process. Narrow anatomical conditions limit possibilities for in vivo measurements. Numerical simulations offer a great potential to examine the function of the human nose. In the present study, the nasal humidification of inhaled air was simulated simultaneously with temperature distribution during a respiratory cycle. A realistic nose model based on a multislice CT scan was created. The simulation was performed by the Software Fluent(r). Boundary conditions were based on previous in vivo measurements. Inhaled air had a temperature of 20(deg)C and relative humidity of 30%. The wall temperature was assumed to be variable from 34(deg)C to 30(deg)C with constant humidity saturation of 100% during the respiratory cycle. A substantial increase in temperature and humidity can be observed after passing the nasal valve area. Areas with high speed air flow, e.g. the space around the turbinates, show an intensive humidification and heating potential. Inspired air reaches 95% humidity and 28(deg)C within the nasopharynx. The human nose features an enormous humidification and heating capability. Warming and humidification are dependent on each other and show a similar spacial pattern. Concerning the climatisation function, the middle turbinate is of high importance. In contrast to in vivo measurements, numerical simulations can explore the impact of airflow distribution on nasal air conditioning. They are an effective method to investigate nasal pathologies and impacts of surgical procedures.

Numerical experiments on evaporation and explosive boiling of ultra-thin liquid argon film on aluminum nanostructure substrate

NASA Astrophysics Data System (ADS)

Wang, Weidong; Zhang, Haiyan; Tian, Conghui; Meng, Xiaojie

2015-04-01

Evaporation and explosive boiling of ultra-thin liquid film are of great significant fundamental importance for both science and engineering applications. The evaporation and explosive boiling of ultra-thin liquid film absorbed on an aluminum nanostructure solid wall are investigated by means of molecular dynamics simulations. The simulated system consists of three regions: liquid argon, vapor argon, and an aluminum substrate decorated with nanostructures of different heights. Those simulations begin with an initial configuration for the complex liquid-vapor-solid system, followed by an equilibrating system at 90 K, and conclude with two different jump temperatures, including 150 and 310 K which are far beyond the critical temperature. The space and time dependences of temperature, pressure, density number, and net evaporation rate are monitored to investigate the phase transition process on a flat surface with and without nanostructures. The simulation results reveal that the nanostructures are of great help to raise the heat transfer efficiency and that evaporation rate increases with the nanostructures' height in a certain range.

Numerical experiments on evaporation and explosive boiling of ultra-thin liquid argon film on aluminum nanostructure substrate.

PubMed

Wang, Weidong; Zhang, Haiyan; Tian, Conghui; Meng, Xiaojie

2015-01-01

Evaporation and explosive boiling of ultra-thin liquid film are of great significant fundamental importance for both science and engineering applications. The evaporation and explosive boiling of ultra-thin liquid film absorbed on an aluminum nanostructure solid wall are investigated by means of molecular dynamics simulations. The simulated system consists of three regions: liquid argon, vapor argon, and an aluminum substrate decorated with nanostructures of different heights. Those simulations begin with an initial configuration for the complex liquid-vapor-solid system, followed by an equilibrating system at 90 K, and conclude with two different jump temperatures, including 150 and 310 K which are far beyond the critical temperature. The space and time dependences of temperature, pressure, density number, and net evaporation rate are monitored to investigate the phase transition process on a flat surface with and without nanostructures. The simulation results reveal that the nanostructures are of great help to raise the heat transfer efficiency and that evaporation rate increases with the nanostructures' height in a certain range.

Large scale Direct Numerical Simulation of premixed turbulent jet flames at high Reynolds number

NASA Astrophysics Data System (ADS)

Attili, Antonio; Luca, Stefano; Lo Schiavo, Ermanno; Bisetti, Fabrizio; Creta, Francesco

2016-11-01

A set of direct numerical simulations of turbulent premixed jet flames at different Reynolds and Karlovitz numbers is presented. The simulations feature finite rate chemistry with 16 species and 73 reactions and up to 22 Billion grid points. The jet consists of a methane/air mixture with equivalence ratio ϕ = 0 . 7 and temperature varying between 500 and 800 K. The temperature and species concentrations in the coflow correspond to the equilibrium state of the burnt mixture. All the simulations are performed at 4 atm. The flame length, normalized by the jet width, decreases significantly as the Reynolds number increases. This is consistent with an increase of the turbulent flame speed due to the increased integral scale of turbulence. This behavior is typical of flames in the thin-reaction zone regime, which are affected by turbulent transport in the preheat layer. Fractal dimension and topology of the flame surface, statistics of temperature gradients, and flame structure are investigated and the dependence of these quantities on the Reynolds number is assessed.

Creation of problem-dependent Doppler-broadened cross sections in the KENO Monte Carlo code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hart, Shane W. D.; Celik, Cihangir; Maldonado, G. Ivan

2015-11-06

In this paper, we introduce a quick method for improving the accuracy of Monte Carlo simulations by generating one- and two-dimensional cross sections at a user-defined temperature before performing transport calculations. A finite difference method is used to Doppler-broaden cross sections to the desired temperature, and unit-base interpolation is done to generate the probability distributions for double differential two-dimensional thermal moderator cross sections at any arbitrarily user-defined temperature. The accuracy of these methods is tested using a variety of contrived problems. In addition, various benchmarks at elevated temperatures are modeled, and results are compared with benchmark results. Lastly, the problem-dependentmore » cross sections are observed to produce eigenvalue estimates that are closer to the benchmark results than those without the problem-dependent cross sections.« less

Chiral dynamics in the low-temperature phase of QCD

NASA Astrophysics Data System (ADS)

Brandt, Bastian B.; Francis, Anthony; Meyer, Harvey B.; Robaina, Daniel

2014-09-01

We investigate the low-temperature phase of QCD and the crossover region with two light flavors of quarks. The chiral expansion around the point (T,m=0) in the temperature vs quark-mass plane indicates that a sharp real-time excitation exists with the quantum numbers of the pion. An exact sum rule is derived for the thermal modification of the spectral function associated with the axial charge density; the (dominant) pion pole contribution obeys the sum rule. We determine the two parameters of the pion dispersion relation using lattice QCD simulations and test the applicability of the chiral expansion. The time-dependent correlators are also analyzed using the maximum entropy method, yielding consistent results. Finally, we test the predictions of the chiral expansion around the point (T=0,m=0) for the temperature dependence of static observables.

Temperature dependence of thermal boundary resistances between multiwalled carbon nanotubes and some typical counterpart materials.

PubMed

Zhang, Guang; Liu, Changhong; Fan, Shoushan

2012-04-24

We directly measured the temperature dependence of thermal boundary resistances (TBRs) between multiwalled carbon nanotubes (MWCNTs) and different materials at elevated temperatures. Using the steady-state heat flow and the noncontacted measurement method, we could conveniently obtain the TBR-temperature relations. Our results indicate that the TBR-temperature relations vary distinctively with different contact materials when heating temperatures change from about 300 to 450 K; that is, the CNT-metal TBRs increase with increasing temperatures, whereas the CNT-insulator TBRs decrease. As a comparison, the TBRs between superaligned MWCNTs were measured and we found that the CNT-CNT TBRs remain basically unchanged as temperatures increase. We also found that the magnitude of TBRs between MWCNTs and different materials could differ from each other significantly. These results suggest that the choice of the right electrode may have an obvious influence on the thermal properties and other properties of the CNT-based devices. From another perspective, in view of some existing theoretical models about TBRs, our results support the validity of the molecular dynamics (MD) simulations in the calculation of CNT-solid TBRs at elevated temperatures.

Temperature-dependent plastic hysteresis in highly confined polycrystalline Nb films

NASA Astrophysics Data System (ADS)

Waheed, S.; Hao, R.; Zheng, Z.; Wheeler, J. M.; Michler, J.; Balint, D. S.; Giuliani, F.

2018-02-01

In this study, the effect of temperature on the cyclic deformation behaviour of a confined polycrystalline Nb film is investigated. Micropillars encapsulating a thin niobium interlayer are deformed under cyclic axial compression at different test temperatures. A distinct plastic hysteresis is observed for samples tested at elevated temperatures, whereas negligible plastic hysteresis is observed for samples tested at room temperature. These results are interpreted using planar discrete dislocation plasticity incorporating slip transmission across grain boundaries. The effect of temperature-dependent grain boundary energy and dislocation mobility on dislocation penetration and, consequently, the size of plastic hysteresis is simulated to correlate with the experimental results. It is found that the decrease in grain boundary energy barrier caused by the increase in temperature does not lead to any appreciable change in the cyclic response. However, dislocation mobility significantly affects the size of plastic hysteresis, with high mobilities leading to a larger hysteresis. Therefore, it is postulated that the experimental observations are predominantly caused by an increase in dislocation mobility as the temperature is increased above the critical temperature of body-centred cubic niobium.

Earthquake stress drop and laboratory-inferred interseismic strength recovery

USGS Publications Warehouse

Beeler, N.M.; Hickman, S.H.; Wong, T.-F.

2001-01-01

We determine the scaling relationships between earthquake stress drop and recurrence interval tr that are implied by laboratory-measured fault strength. We assume that repeating earthquakes can be simulated by stick-slip sliding using a spring and slider block model. Simulations with static/kinetic strength, time-dependent strength, and rate- and state-variable-dependent strength indicate that the relationship between loading velocity and recurrence interval can be adequately described by the power law VL ??? trn, where n=-1. Deviations from n=-1 arise from second order effects on strength, with n>-1 corresponding to apparent time-dependent strengthening and n<-1 corresponding to weakening. Simulations with rate and state-variable equations show that dynamic shear stress drop ????d scales with recurrence as d????d/dlntr ??? ??e(b-a), where ??e is the effective normal stress, ??=??/??e, and (a-b)=d??ss/dlnV is the steady-state slip rate dependence of strength. In addition, accounting for seismic energy radiation, we suggest that the static shear stress drop ????s scales as d????s/dlntr ??? ??e(1+??)(b-a), where ?? is the fractional overshoot. The variation of ????s with lntr for earthquake stress drops is somewhat larger than implied by room temperature laboratory values of ?? and b-a. However, the uncertainty associated with the seismic data is large and the discrepancy between the seismic observations and the rate of strengthening predicted by room temperature experiments is less than an order of magnitude. Copyright 2001 by the American Geophysical Union.

Surface tension of undercooled liquid cobalt

NASA Astrophysics Data System (ADS)

Yao, W. J.; Han, X. J.; Chen, M.; Wei, B.; Guo, Z. Y.

2002-08-01

This paper provides the results on experimentally measured and numerically predicted surface tensions of undercooled liquid cobalt. The experiments were performed by using the oscillation drop technique combined with electromagnetic levitation. The simulations are carried out with the Monte Carlo (MC) method, where the surface tension is predicted through calculations of the work of cohesion, and the interatomic interaction is described with an embedded-atom method. The maximum undercooling of the liquid cobalt is reached at 231 K (0.13Tm) in the experiment and 268 K (0.17Tm) in the simulation. The surface tension and its relationship with temperature obtained in the experiment and simulation are σexp = 1.93 - 0.000 33 (T - T m) N m-1 and σcal = 2.26 - 0.000 32 (T - T m) N m-1 respectively. The temperature dependence of the surface tension calculated from the MC simulation is in reasonable agreement with that measured in the experiment.

Theory-based transport simulations of TFTR L-mode temperature profiles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bateman, G.

1992-03-01

The temperature profiles from a selection of Tokamak Fusion Test Reactor (TFTR) L-mode discharges (17{ital th} {ital European} {ital Conference} {ital on} {ital Controlled} {ital Fusion} {ital and} {ital Plasma} {ital Heating}, Amsterdam, 1990 (EPS, Petit-Lancy, Switzerland, 1990, p. 114)) are simulated with the 1 (1)/(2) -D baldur transport code (Comput. Phys. Commun. {bold 49}, 275 (1988)) using a combination of theoretically derived transport models, called the Multi-Mode Model (Comments Plasma Phys. Controlled Fusion {bold 11}, 165 (1988)). The present version of the Multi-Mode Model consists of effective thermal diffusivities resulting from trapped electron modes and ion temperature gradient ({eta}{submore » {ital i}}) modes, which dominate in the core of the plasma, together with resistive ballooning modes, which dominate in the periphery. Within the context of this transport model and the TFTR simulations reported here, the scaling of confinement with heating power comes from the temperature dependence of the {eta}{sub {ital i}} and trapped electron modes, while the scaling with current comes mostly from resistive ballooning modes.« less

A complete equation of state for non-ideal condensed phase explosives

NASA Astrophysics Data System (ADS)

Wilkinson, S. D.; Braithwaite, M.; Nikiforakis, N.; Michael, L.

2017-12-01

The objective of this work is to improve the robustness and accuracy of numerical simulations of both ideal and non-ideal explosives by introducing temperature dependence in mechanical equations of state for reactants and products. To this end, we modify existing mechanical equations of state to appropriately approximate the temperature in the reaction zone. Mechanical equations of state of the Mie-Grüneisen form are developed with extensions, which allow the temperature to be evaluated appropriately and the temperature equilibrium condition to be applied robustly. Furthermore, the snow plow model is used to capture the effect of porosity on the reactant equation of state. We apply the methodology to predict the velocity of compliantly confined detonation waves. Once reaction rates are calibrated for unconfined detonation velocities, simulations of confined rate sticks and slabs are performed, and the experimental detonation velocities are matched without further parameter alteration, demonstrating the predictive capability of our simulations. We apply the same methodology to both ideal (PBX9502, a high explosive with principal ingredient TATB) and non-ideal (EM120D, an ANE or ammonium nitrate based emulsion) explosives.

Solitary Wave in One-dimensional Buckyball System at Nanoscale

PubMed Central

Xu, Jun; Zheng, Bowen; Liu, Yilun

2016-01-01

We have studied the stress wave propagation in one-dimensional (1-D) nanoscopic buckyball (C60) system by molecular dynamics (MD) simulation and quantitative modeling. Simulation results have shown that solitary waves are generated and propagating in the buckyball system through impacting one buckyball at one end of the buckyball chain. We have found the solitary wave behaviors are closely dependent on the initial temperature and impacting speed of the buckyball chain. There are almost no dispersion and dissipation of the solitary waves (stationary solitary wave) for relatively low temperature and high impacting speed. While for relatively high temperature and low impacting speed the profile of the solitary waves is highly distorted and dissipated after propagating several tens of buckyballs. A phase diagram is proposed to describe the effect of the temperature and impacting speed on the solitary wave behaviors in buckyball system. In order to quantitatively describe the wave behavior in buckyball system, a simple nonlinear-spring model is established, which can describe the MD simulation results at low temperature very well. The results presented in this work may lay a solid step towards the further understanding and manipulation of stress wave propagation and impact energy mitigation at nanoscale. PMID:26891624

Some effects of topography, soil moisture, and sea-surface temperature on continental precipitation as computed with the GISS coarse mesh climate model

NASA Technical Reports Server (NTRS)

Spar, J.; Cohen, C.

1981-01-01

The effects of terrain elevation, soil moisture, and zonal variations in sea/surface temperature on the mean daily precipitation rates over Australia, Africa, and South America in January were evaluated. It is suggested that evaporation of soil moisture may either increase or decrease the model generated precipitation, depending on the surface albedo. It was found that a flat, dry continent model best simulates the January rainfall over Australia and South America, while over Africa the simulation is improved by the inclusion of surface physics, specifically soil moisture and albedo variations.

Determination of the out-of-plane anisotropy contributions (first and second anisotropy terms) in amorphous Nd-Co thin films by micromagnetic numerical simulations

NASA Astrophysics Data System (ADS)

Alvarez-Prado, L. M.; Cid, R.; Morales, R.; Diaz, J.; Vélez, M.; Rubio, H.; Hierro-Rodriguez, A.; Alameda, J. M.

2018-06-01

Amorphous Nd-Co thin films exhibit stripe shaped periodic magnetic domains with local out-of-plane magnetization components due to their perpendicular magnetic anisotropy. This anisotropy has been quantified in a fairly simple way by reproducing the experimental magnetization curves by means of micromagnetic numerical simulations. The simulations show that the first (K1) and second (K2) anisotropy constants must be used to properly describe the variation of the stripe domains with the in plane applied magnetic field. A strong temperature dependence of both K1 and K2 has been obtained between 10 K and room temperature. This anisotropy behavior is characteristic of two magnetically coupled 3d-4f sublattices with competing anisotropies.

State-dependent climate sensitivity in past warm climates and its implications for future climate projections.

PubMed

Caballero, Rodrigo; Huber, Matthew

2013-08-27

Projections of future climate depend critically on refined estimates of climate sensitivity. Recent progress in temperature proxies dramatically increases the magnitude of warming reconstructed from early Paleogene greenhouse climates and demands a close examination of the forcing and feedback mechanisms that maintained this warmth and the broad dynamic range that these paleoclimate records attest to. Here, we show that several complementary resolutions to these questions are possible in the context of model simulations using modern and early Paleogene configurations. We find that (i) changes in boundary conditions representative of slow "Earth system" feedbacks play an important role in maintaining elevated early Paleogene temperatures, (ii) radiative forcing by carbon dioxide deviates significantly from pure logarithmic behavior at concentrations relevant for simulation of the early Paleogene, and (iii) fast or "Charney" climate sensitivity in this model increases sharply as the climate warms. Thus, increased forcing and increased slow and fast sensitivity can all play a substantial role in maintaining early Paleogene warmth. This poses an equifinality problem: The same climate can be maintained by a different mix of these ingredients; however, at present, the mix cannot be constrained directly from climate proxy data. The implications of strongly state-dependent fast sensitivity reach far beyond the early Paleogene. The study of past warm climates may not narrow uncertainty in future climate projections in coming centuries because fast climate sensitivity may itself be state-dependent, but proxies and models are both consistent with significant increases in fast sensitivity with increasing temperature.

Observation of Effectiveness of Clinical Sterilization by CASP-80A Low-Temperature Plasma Sterilizer

NASA Astrophysics Data System (ADS)

Li, Si; Zhang, Yangde; Liu, Weidong

2006-09-01

The influence on the effectiveness of sterilization by low-temperature plasma sterilizer CASP-80A was investigated so as to provide a theoretical basis for reducing medical costs and achieving ideal sterilization effectiveness. To conduct the on-site simulation test, a clinical material sterilization test and a test of the influence of organic substance were conducted, the former by using the representative of Bacillus Stearothermophilus, preparing the bacteria-contaminated carrier through polytetrafluoroethylene (PTFE) simulated hose endoscopes, and the latter by using calf serum as the influence factor of the organic substance. The results show that the CASP-80A low-temperature plasma sterilizer could achieve effective sterilization by either the short-cycle or the long-cycle sterilization method depending on different materials, apparatus, and extent of contamination. The organic substances could influence the effectiveness of sterilization by the low-temperature plasma (H2O2) sterilizer.

Crossover in growth laws for phase-separating binary fluids: molecular dynamics simulations.

PubMed

Ahmad, Shaista; Das, Subir K; Puri, Sanjay

2012-03-01

Pattern and dynamics during phase separation in a symmetrical binary (A+B) Lennard-Jones fluid are studied via molecular dynamics simulations after quenching homogeneously mixed critical (50:50) systems to temperatures below the critical one. The morphology of the domains, rich in A or B particles, is observed to be bicontinuous. The early-time growth of the average domain size is found to be consistent with the Lifshitz-Slyozov law for diffusive domain coarsening. After a characteristic time, dependent on the temperature, we find a clear crossover to an extended viscous hydrodynamic regime where the domains grow linearly with time. Pattern formation in the present system is compared with that in solid binary mixtures, as a function of temperature. Important results for the finite-size and temperature effects on the small-wave-vector behavior of the scattering function are also presented.

Simulation of submarine groundwater discharge salinity and temperature variations: Implications for remote detection

USGS Publications Warehouse

Dausman, A.M.; Langevin, C.D.; Sukop, M.C.

2007-01-01

A hydrological analysis using a numerical simulation was done to identify the transient response of the salinity and temperature of submarine groundwater discharge (SGD) and utilize the results to guide data collection. Results indicate that the amount of SGD fluctuates depending on the ocean stage and geology, with the greatest amount of SGD delivered at low tide when the aquifer is in direct hydraulic contact with the ocean. The salinity of SGD remains lower than the ocean throughout the year; however, the salinity difference between the aquifer and ocean is inversely proportional to the ocean stage. The temperature difference between the ocean and SGD fluctuates seasonally, with the greatest temperature differences occurring in summer and winter. The outcome of this research reveals that numerical modelling could potentially be used to guide data collection including aerial surveys using electromagnetic (EM) resistivity and thermal imagery.

Ab initio simulations of molten Ni alloys

NASA Astrophysics Data System (ADS)

Woodward, Christopher; Asta, Mark; Trinkle, Dallas R.; Lill, James; Angioletti-Uberti, Stefano

2010-06-01

Convective instabilities responsible for misoriented grains in directionally solidified turbine airfoils are produced by variations in liquid-metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni-based alloys, required for modeling these instabilities, are calculated using ab initio molecular dynamics simulations. Equations of state are derived from constant number-volume-temperature ensembles at 1830 and 1750 K for elemental, binary (Ni-X, X=Al, W, Re, and Ta) and ternary (Ni-Al-X, X=W, Re, and Ta) Ni alloys. Calculated molar volumes agree to within 0.6%-1.8% of available measurements. Predictions are used to investigate the range of accuracy of a parameterization of molar volumes with composition and temperature based on measurements of binary alloys. Structural analysis reveals a pronounced tendency for icosahedral short-range order for Ni-W and Ni-Re alloys and the calculations provide estimates of diffusion rates and their dependence on compositions and temperature.

Reducing the biases in simulated polar climate by incorporating realistic surface spectral emissivity into the global climate model

NASA Astrophysics Data System (ADS)

Huang, X.; Chen, X.; Flanner, M.; Yang, P.; Feldman, D.; Kuo, C.

2017-12-01

Surface longwave emissivity can be less than unity and vary significantly with frequency. The emissivities of water, ice, and bare land all exhibit different spectral dependence, for both the far-IR and mid-IR bands. However, most climate models still assume blackbody surface in the longwave (LW) radiation scheme of their atmospheric modules. This study incorporates realistic surface spectral emissivity into the RRTMG_LW, the LW radiation scheme in CAM, which is the atmospheric component of the NCAR Community Earth System Model (CESM) version 1.1.1. Then we evaluate its impact on simulated climatology, especially for the polar regions. By ensuring the consistency of the broadband longwave flux across different modules of the CESM, the TOA energy balance in the simulation can be attained without additional tuning of the model. While the impact on global mean surface temperature is small, the surface temperature differences in Polar Regions are statistically significant. The mean surface temperature in Arctic in the modified CESM is 1.5K warmer than that in the standard CESM, reducing the cold bias that the standard CESM has with respect to observations. Accordingly the sea ice fraction in the modified CESM simulation is less than that in the standard CESM simulation by as much as 0.1, which significantly reduces the positive biases in the simulated sea ice coverage by the CESM. The largest sea-ice coverage difference happens in August and September, when new sea ice starts to form. The similar changes can be seen for the simulated Antarctic surface climate as well. In a nutshell, incorporating realistic surface spectral emissivity helps improving the fidelity of simulated surface energy budget in the polar region, which leads to a better simulation of the surface temperature and sea ice coverage.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vogel, Thomas; Perez, Danny

We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. Furthermore, themore » method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.« less

Does extreme precipitation intensity depend on the emissions scenario?

NASA Astrophysics Data System (ADS)

Pendergrass, Angeline; Lehner, Flavio; Sanderson, Benjamin; Xu, Yangyang

2016-04-01

The rate of increase of global-mean precipitation per degree surface temperature increase differs for greenhouse gas and aerosol forcings, and therefore depends on the change in composition of the emissions scenario used to drive climate model simulations for the remainder of the century. We investigate whether or not this is also the case for extreme precipitation simulated by a multi-model ensemble driven by four realistic emissions scenarios. In most models, the rate of increase of maximum annual daily rainfall per degree global warming in the multi-model ensemble is statistically indistinguishable across the four scenarios, whether this extreme precipitation is calculated globally, over all land, or over extra-tropical land. These results indicate that, in most models, extreme precipitation depends on the total amount of warming and does not depend on emissions scenario, in contrast to mean precipitation.

Femtosecond Raman-Induced Kerr Effect Study of Temperature-Dependent Intermolecular Dynamics in Imidazolium-Based Ionic Liquids: Effects of Anion Species and Cation Alkyl Groups.

PubMed

Kakinuma, Shohei; Ishida, Tateki; Shirota, Hideaki

2017-01-12

The temperature dependence of the intermolecular vibrational dynamics in imidazolium-based ionic liquids (ILs) with 10 different anions was studied by femtosecond Raman-induced Kerr effect spectroscopy. For all ILs investigated in this study, the intensity in the low-frequency region below 50 cm -1 increases, and the spectral density in the high-frequency region above 80 cm -1 decreases (and shows a redshift) with increasing temperature. The first phenomenon would be attributed to the activation of the translational vibrational motions, whereas the second one is ascribed to the slowing librational motion of the imidazolium ring with increasing temperature. Calculated spectra of the density of states for the intermolecular vibrations of 1-butyl-3-methylimidazolium hexafluorophosphate, which is one of the experiment samples studied here, obtained by molecular dynamics simulation agreed well with the experimental results and confirmed the spectral assignments. When we compared the difference spectra between spectra measured at various temperatures and the spectrum measured at 293 K, a clear difference was found in the ∼50 cm -1 region of the Kerr spectra of 1-butyl-3-methylimidazolium thiocyanate and 1-butyl-3-methylimidazolium dicyanamide from those of the other ILs. The difference might have originated from the librational motions of the corresponding anions. We also compared the temperature-dependent Kerr spectra of hexafluorophosphate salts of 1-butyl-3-methylimidazolium, 1-hexyl-3-methylimidazolium, and 1-heptyl-3-methylimidazolium cations. These ILs showed a similar temperature dependence, which was not affected by the alkyl group length. The temperature-dependent viscosities and glass transition temperatures of the ILs were also estimated to determine their fragilities.

Thermal gas rectification using a sawtooth channel.

PubMed

Solórzano, S; Araújo, N A M; Herrmann, H J

2017-09-01

We study the rectification of a two-dimensional thermal gas in a channel of asymmetric dissipative walls. For an ensemble of smooth Lennard-Jones particles, our numerical simulations reveal a nonmonotonic dependence of the flux on the thermostat temperature, channel asymmetry, and particle density, with three distinct regimes. Theoretical arguments are developed to shed light on the functional dependence of the flux on the model parameters.

Estimating radiative feedbacks from stochastic fluctuations in surface temperature and energy imbalance

NASA Astrophysics Data System (ADS)

Proistosescu, C.; Donohoe, A.; Armour, K.; Roe, G.; Stuecker, M. F.; Bitz, C. M.

2017-12-01

Joint observations of global surface temperature and energy imbalance provide for a unique opportunity to empirically constrain radiative feedbacks. However, the satellite record of Earth's radiative imbalance is relatively short and dominated by stochastic fluctuations. Estimates of radiative feedbacks obtained by regressing energy imbalance against surface temperature depend strongly on sampling choices and on assumptions about whether the stochastic fluctuations are primarily forced by atmospheric or oceanic variability (e.g. Murphy and Forster 2010, Dessler 2011, Spencer and Braswell 2011, Forster 2016). We develop a framework around a stochastic energy balance model that allows us to parse the different contributions of atmospheric and oceanic forcing based on their differing impacts on the covariance structure - or lagged regression - of temperature and radiative imbalance. We validate the framework in a hierarchy of general circulation models: the impact of atmospheric forcing is examined in unforced control simulations of fixed sea-surface temperature and slab ocean model versions; the impact of oceanic forcing is examined in coupled simulations with prescribed ENSO variability. With the impact of atmospheric and oceanic forcing constrained, we are able to predict the relationship between temperature and radiative imbalance in a fully coupled control simulation, finding that both forcing sources are needed to explain the structure of the lagged-regression. We further model the dependence of feedback estimates on sampling interval by considering the effects of a finite equilibration time for the atmosphere, and issues of smoothing and aliasing. Finally, we develop a method to fit the stochastic model to the short timeseries of temperature and radiative imbalance by performing a Bayesian inference based on a modified version of the spectral Whittle likelihood. We are thus able to place realistic joint uncertainty estimates on both stochastic forcing and radiative feedbacks derived from observational records. We find that these records are, as of yet, too short to be useful in constraining radiative feedbacks, and we provide estimates of how the uncertainty narrows as a function of record length.

Viscous and thermal modelling of thermoplastic composites forming process

NASA Astrophysics Data System (ADS)

Guzman, Eduardo; Liang, Biao; Hamila, Nahiene; Boisse, Philippe

2016-10-01

Thermoforming thermoplastic prepregs is a fast manufacturing process. It is suitable for automotive composite parts manufacturing. The simulation of thermoplastic prepreg forming is achieved by alternate thermal and mechanical analyses. The thermal properties are obtained from a mesoscopic analysis and a homogenization procedure. The forming simulation is based on a viscous-hyperelastic approach. The thermal simulations define the coefficients of the mechanical model that depend on the temperature. The forming simulations modify the boundary conditions and the internal geometry of the thermal analyses. The comparison of the simulation with an experimental thermoforming of a part representative of automotive applications shows the efficiency of the approach.

Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Guang; Li, Song; Atchison, Jennifer S.

2013-04-12

Molecular dynamics (MD) simulations of supercapacitors with single-walled carbon nanotube (SWCNT) electrodes in room-temperature ionic liquids were performed to investigate the influences of the applied electrical potential, the radius/curvature of SWCNTs, and temperature on their capacitive behavior. It is found that (1) SWCNTs-based supercapacitors exhibit a near-flat capacitance–potential curve, (2) the capacitance increases as the tube radius decreases, and (3) the capacitance depends little on the temperature. We report the first MD study showing the influence of the electrode curvature on the capacitance–potential curve and negligible dependence of temperature on capacitance of tubular electrode. The latter is in good agreementmore » with recent experimental findings and is attributed to the similarity of the electrical double layer (EDL) microstructure with temperature varying from 260 to 400 K. The electrode curvature effect is explained by the dominance of charge overscreening and increased ion density per unit area of electrode surface.« less

Simulation of controllable permeation in PNIPAAm coated membranes

NASA Astrophysics Data System (ADS)

Ehrenhofer, Adrian; Wallmersperger, Thomas; Richter, Andreas

2016-04-01

Membranes separate fluid compartments and can comprise transport structures for selective permeation. In biology, channel proteins are specialized in their atomic structure to allow transport of specific compounds (selectivity). Conformational changes in protein structure allow the control of the permeation abilities by outer stimuli (gating). In polymeric membranes, the selectivity is due to electrostatic or size-exclusion. It can thus be controlled by size variation or electric charges. Controllable permeation can be useful to determine particle-size distributions in continuous flow, e.g. in microfluidics and biomedicine to gain cell diameter profiles in blood. The present approach uses patterned polyethylene terephthalate (PET) membranes with hydrogel surface coating for permeation control by size-exclusion. The thermosensitive hydrogel poly(N-isopropylacrylamide) (PNIPAAm) is structured with a cross-shaped pore geometry. A change in the temperature of the water flow through the membrane leads to a pore shape variation. The temperature dependent behavior of PNIPAAm can be numerically modeled with a temperature expansion model, where the swelling and deswelling is depicted by temperature dependent expansion coefficients. In the present study, the free swelling behavior was implemented to the Finite Element tool ABAQUS for the complex composite structure of the permeation control membrane. Experimental values of the geometry characteristics were derived from microscopy images with the tool Image J and compared to simulation results. Numerical simulations using the derived thermo-mechanical model for different pore geometries (circular, rectangle, cross and triangle) were performed. With this study, we show that the temperature expansion model with values from the free swelling behavior can be used to adequately predict the deformation behavior of the complex membrane system. The predictions can be used to optimize the behavior of the membrane pores and the overall performance of the smart membrane.

Strengthening due to Cr-rich precipitates in Fe-Cr alloys: Effect of temperature and precipitate composition

NASA Astrophysics Data System (ADS)

Terentyev, D.; Hafez Haghighat, S. M.; Schäublin, R.

2010-03-01

Molecular dynamics (MD) simulations were carried out to study the interaction between nanometric Cr precipitates and a 1/2 ⟨111⟩{110} edge dislocation (ED) in pure Fe and Fe-9 at. % Cr (Fe-9Cr) random alloy. The aim of this work is to estimate the variation in the pinning strength of the Cr precipitate as a function of temperature, its chemical composition and the matrix composition in which the precipitate is embedded. The dislocation was observed to shear Cr precipitates rather than by-pass via the formation of the Orowan loop, even though a pronounced screw dipole was emerged in the reactions with the precipitates of size larger than 4.5 nm. The screw arms of the formed dipole were not observed to climb thus no point defects were left inside the sheared precipitates, irrespective of simulation temperature. Both Cr solution and Cr precipitates, embedded in the Fe-9Cr matrix, were seen to contribute to the flow stress. The decrease in the flow stress with temperature in the alloy containing Cr precipitates is, therefore, related to the simultaneous change in the matrix friction stress, precipitate resistance, and dislocation flexibility. Critical stress estimated from MD simulations was seen to have a strong dependence on the precipitate composition. If the latter decreases from 95% down to 80%, the corresponding critical stress decreases almost as twice. The results presented here suggest a significant contribution to the flow stress due to the α -α' separation, at least for EDs. The obtained data can be used to validate and to parameterize dislocation dynamics models, where the temperature dependence of the obstacle strength is an essential input data.

Temperature-Dependent Conformational Properties of Human Neuronal Calcium Sensor-1 Protein Revealed by All-Atom Simulations.

PubMed

Zhu, Yuzhen; Ma, Buyong; Qi, Ruxi; Nussinov, Ruth; Zhang, Qingwen

2016-04-14

Neuronal calcium sensor-1 (NCS-1) protein has orthologues from Saccharomyces cerevisiae to human with highly conserved amino acid sequences. NCS-1 is an important factor controlling the animal's response to temperature change. This leads us to investigate the temperature effects on the conformational dynamics of human NCS-1 at 310 and 316 K by all-atom molecular dynamics (MD) simulations and dynamic community network analysis. Four independent 500 ns MD simulations show that secondary structure content at 316 K is similar to that at 310 K, whereas the global protein structure is expanded. Loop 3 (L3) adopts an extended state occuping the hydrophobic crevice, and the number of suboptimal communication paths between residue D176 and V190 is reduced at 316 K. The dynamic community network analysis suggests that the interdomain correlation is weakened, and the intradomain coupling is strengthened at 316 K. The elevated temperature reduces the number of the salt bridges, especially in C-domain. This study suggests that the elevated temperature affects the conformational dynamics of human NCS-1 protein. Comparison of the structural dynamics of R102Q mutant and Δ176-190 truncated NCS-1 suggests that the structural and dynamical response of NCS-1 protein to elevated temperature may be one of its intrinsic functional properties.

Simulations of magnetic hysteresis loops at high temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Plumer, M. L.; Whitehead, J. P.; Fal, T. J.

2014-09-28

The kinetic Monte-Carlo algorithm as well as standard micromagnetics are used to simulate MH loops of high anisotropy magnetic recording media at both short and long time scales over a wide range of temperatures relevant to heat-assisted magnetic recording. Microscopic parameters, common to both methods, were determined by fitting to experimental data on single-layer FePt-based media that uses the Magneto-Optic Kerr effect with a slow sweep rate of 700 Oe/s. Saturation moment, uniaxial anisotropy, and exchange constants are given an intrinsic temperature dependence based on published atomistic simulations of FePt grains with an effective Curie temperature of 680 K. Ourmore » results show good agreement between micromagnetics and kinetic Monte Carlo results over a wide range of sweep rates. Loops at the slow experimental sweep rates are found to become more square-shaped, with an increasing slope, as temperature increases from 300 K. These effects also occur at higher sweep rates, typical of recording speeds, but are much less pronounced. These results demonstrate the need for accurate determination of intrinsic thermal properties of future recording media as input to micromagnetic models as well as the sensitivity of the switching behavior of thin magnetic films to applied field sweep rates at higher temperatures.« less

Reconciling divergent trends and millennial variations in Holocene temperatures.

PubMed

Marsicek, Jeremiah; Shuman, Bryan N; Bartlein, Patrick J; Shafer, Sarah L; Brewer, Simon

2018-01-31

Cooling during most of the past two millennia has been widely recognized and has been inferred to be the dominant global temperature trend of the past 11,700 years (the Holocene epoch). However, long-term cooling has been difficult to reconcile with global forcing, and climate models consistently simulate long-term warming. The divergence between simulations and reconstructions emerges primarily for northern mid-latitudes, for which pronounced cooling has been inferred from marine and coastal records using multiple approaches. Here we show that temperatures reconstructed from sub-fossil pollen from 642 sites across North America and Europe closely match simulations, and that long-term warming, not cooling, defined the Holocene until around 2,000 years ago. The reconstructions indicate that evidence of long-term cooling was limited to North Atlantic records. Early Holocene temperatures on the continents were more than two degrees Celsius below those of the past two millennia, consistent with the simulated effects of remnant ice sheets in the climate model Community Climate System Model 3 (CCSM3). CCSM3 simulates increases in 'growing degree days'-a measure of the accumulated warmth above five degrees Celsius per year-of more than 300 kelvin days over the Holocene, consistent with inferences from the pollen data. It also simulates a decrease in mean summer temperatures of more than two degrees Celsius, which correlates with reconstructed marine trends and highlights the potential importance of the different subseasonal sensitivities of the records. Despite the differing trends, pollen- and marine-based reconstructions are correlated at millennial-to-centennial scales, probably in response to ice-sheet and meltwater dynamics, and to stochastic dynamics similar to the temperature variations produced by CCSM3. Although our results depend on a single source of palaeoclimatic data (pollen) and a single climate-model simulation, they reinforce the notion that climate models can adequately simulate climates for periods other than the present-day. They also demonstrate that amplified warming in recent decades increased temperatures above the mean of any century during the past 11,000 years.

Reconciling divergent trends and millennial variations in Holocene temperatures

NASA Astrophysics Data System (ADS)

Marsicek, Jeremiah; Shuman, Bryan N.; Bartlein, Patrick J.; Shafer, Sarah L.; Brewer, Simon

2018-02-01

Cooling during most of the past two millennia has been widely recognized and has been inferred to be the dominant global temperature trend of the past 11,700 years (the Holocene epoch). However, long-term cooling has been difficult to reconcile with global forcing, and climate models consistently simulate long-term warming. The divergence between simulations and reconstructions emerges primarily for northern mid-latitudes, for which pronounced cooling has been inferred from marine and coastal records using multiple approaches. Here we show that temperatures reconstructed from sub-fossil pollen from 642 sites across North America and Europe closely match simulations, and that long-term warming, not cooling, defined the Holocene until around 2,000 years ago. The reconstructions indicate that evidence of long-term cooling was limited to North Atlantic records. Early Holocene temperatures on the continents were more than two degrees Celsius below those of the past two millennia, consistent with the simulated effects of remnant ice sheets in the climate model Community Climate System Model 3 (CCSM3). CCSM3 simulates increases in ‘growing degree days’—a measure of the accumulated warmth above five degrees Celsius per year—of more than 300 kelvin days over the Holocene, consistent with inferences from the pollen data. It also simulates a decrease in mean summer temperatures of more than two degrees Celsius, which correlates with reconstructed marine trends and highlights the potential importance of the different subseasonal sensitivities of the records. Despite the differing trends, pollen- and marine-based reconstructions are correlated at millennial-to-centennial scales, probably in response to ice-sheet and meltwater dynamics, and to stochastic dynamics similar to the temperature variations produced by CCSM3. Although our results depend on a single source of palaeoclimatic data (pollen) and a single climate-model simulation, they reinforce the notion that climate models can adequately simulate climates for periods other than the present-day. They also demonstrate that amplified warming in recent decades increased temperatures above the mean of any century during the past 11,000 years.

RF tumour ablation: computer simulation and mathematical modelling of the effects of electrical and thermal conductivity.

PubMed

Lobo, S M; Liu, Z-J; Yu, N C; Humphries, S; Ahmed, M; Cosman, E R; Lenkinski, R E; Goldberg, W; Goldberg, S N

2005-05-01

This study determined the effects of thermal conductivity on RF ablation tissue heating using mathematical modelling and computer simulations of RF heating coupled to thermal transport. Computer simulation of the Bio-Heat equation coupled with temperature-dependent solutions for RF electric fields (ETherm) was used to generate temperature profiles 2 cm away from a 3 cm internally-cooled electrode. Multiple conditions of clinically relevant electrical conductivities (0.07-12 S m-1) and 'tumour' radius (5-30 mm) at a given background electrical conductivity (0.12 S m-1) were studied. Temperature response surfaces were plotted for six thermal conductivities, ranging from 0.3-2 W m-1 degrees C (the range of anticipated clinical and experimental systems). A temperature response surface was obtained for each thermal conductivity at 25 electrical conductivities and 17 radii (n=425 temperature data points). The simulated temperature response was fit to a mathematical model derived from prior phantom data. This mathematical model is of the form (T=a+bRc exp(dR) s(f) exp(g)(s)) for RF generator-energy dependent situations and (T=h+k exp(mR)+n?exp(p)(s)) for RF generator-current limited situations, where T is the temperature (degrees C) 2 cm from the electrode and a, b, c, d, f, g, h, k, m, n and p are fitting parameters. For each of the thermal conductivity temperature profiles generated, the mathematical model fit the response surface to an r2 of 0.97-0.99. Parameters a, b, c, d, f, k and m were highly correlated to thermal conductivity (r2=0.96-0.99). The monotonic progression of fitting parameters permitted their mathematical expression using simple functions. Additionally, the effect of thermal conductivity simplified the above equation to the extent that g, h, n and p were found to be invariant. Thus, representation of the temperature response surface could be accurately expressed as a function of electrical conductivity, radius and thermal conductivity. As a result, the non-linear temperature response of RF induced heating can be adequately expressed mathematically as a function of electrical conductivity, radius and thermal conductivity. Hence, thermal conductivity accounts for some of the previously unexplained variance. Furthermore, the addition of this variable into the mathematical model substantially simplifies the equations and, as such, it is expected that this will permit improved prediction of RF ablation induced temperatures in clinical practice.

Constituent Ion Temperatures Measured in the Topside Ionosphere

NASA Astrophysics Data System (ADS)

Hsu, C. T.; Heelis, R. A.

2017-12-01

Plasma temperatures in the ionosphere are associated with both the dynamics and structure of the neutral and charge particles. The temperatures are determined by solar energy inputs and energy exchange between charged particles and neutrals. Previous observations show that during daytime the O+ temperature is generally higher when the fractional contribution of H+ to the plasma is high. Further simulations confirm that the daytime heat balance between the H+ and O+ always keeps the H+ at a temperature higher than the O+. In addition the plasma transport parallel and perpendicular to the magnetic field influences the plasma temperature through adiabatic heating and cooling effects. These processes are also important during the nighttime, when the source of photoionization is absent. In this work we examine a more sophisticated analysis procedure to extract individual mass dependent ion temperature and apply it on the DMSP F15 RPA measurements. The result shows that the daytime TH+ is a few hundred degrees higher than the TO+ and the nighttime temperature difference between TH+ and TO+ is indicative of mass dependent adiabatic heating and cooling processes across the equatorial region.

Effective mie-scattering and CO2 absorption in the dust-laden Martian atmosphere and its impact on radiative-convective temperature changes in the lower scale heights

NASA Technical Reports Server (NTRS)

Pallmann, A. J.

1976-01-01

A time dependent computer model of radiative-convective-conductive heat transfer in the Martian ground-atmosphere system was refined by incorporating an intermediate line strength CO2 band absorption which together with the strong-and weak-line approximation closely simulated the radiative transmission through a vertically inhomogeneous stratification. About 33,000 CO2 lines were processed to cover the spectral range of solar and planetary radiation. Absorption by silicate dust particulates, was taken into consideration to study its impact on the ground-atmosphere temperature field as a function of time. This model was subsequently attuned to IRIS, IR-radiometric and S-band occultation data. Satisfactory simulations of the measured IRIS spectra were accomplished for the dust-free condition. In the case of variable dust loads, the simulations were sufficiently fair so that some inferences into the effect of dust on temperature were justified.

Summer Work Experience: Determining Methane Combustion Mechanisms and Sub-Scale Diffuser Properties for Space Transporation System Engine Testing

NASA Technical Reports Server (NTRS)

Williams, Powtawche N.

1998-01-01

To assess engine performance during the testing of Space Shuttle Main Engines (SSMEs), the design of an optimal altitude diffuser is studied for future Space Transportation Systems (STS). For other Space Transportation Systems, rocket propellant using kerosene is also studied. Methane and dodecane have similar reaction schemes as kerosene, and are used to simulate kerosene combustion processes at various temperatures. The equations for the methane combustion mechanism at high temperature are given, and engine combustion is simulated on the General Aerodynamic Simulation Program (GASP). The successful design of an altitude diffuser depends on the study of a sub-scaled diffuser model tested through two-dimensional (2-D) flow-techniques. Subroutines given calculate the static temperature and pressure at each Mach number within the diffuser flow. Implementing these subroutines into program code for the properties of 2-D compressible fluid flow determines all fluid characteristics, and will be used in the development of an optimal diffuser design.

Energy Conservation and Conversion in NIMROD Computations of Magnetic Reconnection

NASA Astrophysics Data System (ADS)

Maddox, J. A.; Sovinec, C. R.

2017-10-01

Previous work modeling magnetic relaxation during non-inductive start-up at the Pegasus spherical tokamak indicates an order of magnitude gap between measured experimental temperature and simulated temperature in NIMROD. Potential causes of the plasma temperature gap include: insufficient transport modeling, too low modeled injector power input, and numerical loss of energy, as energy is not algorithmically conserved in NIMROD simulations. Simple 2D nonlinear MHD simulations explore numerical energy conservation discrepancies in NIMROD because understanding numerical loss of energy is fundamental to addressing the physical problems of the other potential causes of energy loss. Evolution of these configurations induces magnetic reconnection, which transfers magnetic energy to heat and kinetic energy. The kinetic energy is eventually damped so, magnetic energy loss must correspond to an increase in internal energy. Results in the 2D geometries indicate that numerical energy loss during reconnection depends on the temporal resolution of the dynamics. Work support from U.S. Department of Energy through a subcontract from the Plasma Science and Innovation Center.

Glassy dielectric response in Tb2NiMnO6 double perovskite with similarities to a Griffiths phase

NASA Astrophysics Data System (ADS)

Nhalil, Hariharan; Nair, Harikrishnan S.; Bhat, H. L.; Elizabeth, Suja

2013-12-01

Results of frequency-dependent and temperature-dependent dielectric measurements performed on the double-perovskite Tb2NiMnO6 are presented. The real (\\epsilon_1 (f,T)) and imaginary (\\epsilon_2 (f,T)) parts of dielectric permittivity show three plateaus suggesting dielectric relaxation originating from the bulk, grain boundaries and the sample-electrode interfaces, respectively. The \\epsilon_1 (f,T) and \\epsilon_2 (f,T) are successfully simulated by a RC circuit model. The complex plane of impedance, Z'\\text{-}Z'' , is simulated using a series network with a resistor R and a constant phase element. Through the analysis of \\epsilon (f,T) using the modified Debye model, two different relaxation time regimes separated by a characteristic temperature, T^* , are identified. The temperature variation of R and C corresponding to the bulk and the parameter α from modified Debye fit lend support to this hypothesis. Interestingly, the T^* compares with the Griffiths temperature for this compound observed in magnetic measurements. Though these results cannot be interpreted as magnetoelectric coupling, the relationship between lattice and magnetism is markedly clear. We assume that the observed features have their origin in the polar nanoregions which originate from the inherent cationic defect structure of double perovskites.

Criticality conditions of heterogeneous energetic materials under shock loading

NASA Astrophysics Data System (ADS)

Nassar, Anas; Rai, Nirmal Kumar; Sen, Oishik; Udaykumar, H. S.

2017-06-01

Shock interaction with the microstructural heterogeneities of energetic materials can lead to the formation of locally heated regions known as hot spots. These hot spots are the potential sites where chemical reaction may be initiated. However, the ability of a hot spot to initiate chemical reaction depends on its size, shape and strength (temperature). Previous study by Tarver et al. has shown that there exists a critical size and temperature for a given shape (spherical, cylindrical, and planar) of the hot spot above which reaction initiation is imminent. Tarver et al. assumed a constant temperature variation in the hot spot. However, the meso-scale simulations show that the temperature distribution within a hot spot formed from processes such as void collapse is seldom constant. Also, the shape of a hot spot can be arbitrary. This work is an attempt towards development of a critical hot spot curve which is a function of loading strength, duration and void morphology. To achieve the aforementioned goal, mesoscale simulations are conducted on porous HMX material. The process is repeated for different loading conditions and void sizes. The hot spots formed in the process are examined for criticality depending on whether they will ignite or not. The metamodel is used to obtain criticality curves and is compared with the critical hot spot curve of Tarver et al.

Temperature dependent micro-rheology of a glass-forming polymer melt studied by molecular dynamics simulation.

PubMed

Kuhnhold, A; Paul, W

2014-09-28

We present a Molecular Dynamics simulation study of a micro-rheological probing of the glass transition in a polymer melt. Our model system consists of short bead-spring chains and the temperature ranges from well above the glass transition temperature to about 10% above it. The nano-particle clearly couples to the slowing down of the polymer segments and the calculated storage and loss moduli reveal the approach to the glass transition. At temperatures close to the mode coupling Tc of the polymer melt, the micro-rheological moduli measure the local viscoelastic response of the cage of monomers surrounding the nano-particle and no longer reveal the true melt moduli. The incoherent scattering function of the nano-particle exhibits a stretched exponential decay, typical for the α-process in glass forming systems. We find no indication of a strong superdiffusive regime as has been deduced from a recent experiment in the same temperature range but for smaller momentum transfers.

The Effects of Plastic Anisotropy in Warm and Hot Forming of Magnesium Sheet Materials

NASA Astrophysics Data System (ADS)

Taleff, Eric M.; Antoniswamy, Aravindha R.; Carpenter, Alexander J.; Yavuz, Emre

Mg alloy sheet materials often exhibit plastic anisotropy at room temperature as a result of the limited slip systems available in the HCP lattice combined with a commonly strong basal texture. Less well studied is plastic anisotropy developed at the elevated temperatures associated with warm and hot forming. At these elevated temperatures, particularly above 200°C, the activation of additional slip systems significantly increases ductility. However, plastic anisotropy is also induced at elevated temperatures by a strong crystallographic texture, and it can require an accounting in material constitutive models to achieve accurate forming simulations. The type and degree of anisotropy under these conditions depend on both texture and deformation mechanism. The current understanding of plastic anisotropy in Mg AZ31B and ZEK100 sheet materials at elevated temperatures is reviewed in this article. The recent construction of material forming cases is also reviewed with strategies to account for plastic anisotropy in forming simulations.

Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Odlyzko, Michael L.; Mkhoyan, K. Andre, E-mail: mkhoyan@umn.edu; Himmetoglu, Burak

2016-07-15

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Examination of these image simulations alongside calculations of the propagation of the focused electron probe reveal that the evolution of the probe intensity with thickness exhibits significant sensitivity to interatomic charge transfer, accounting for observed thickness-dependent bonding sensitivity of contrast in all ADF-STEM imaging conditions. Because changes in image contrast relative to conventional neutral atom simulations scale directly with the net interatomic charge transfer, the strongest effects are seen inmore » crystals with highly polar bonding, while no effects are seen for nonpolar bonding. Although the bonding dependence of ADF-STEM image contrast varies with detector geometry, imaging parameters, and material temperature, these simulations predict the bonding effects to be experimentally measureable.« less

On the red giant titanium oxide bands

NASA Astrophysics Data System (ADS)

Hanni, L.; Sitska, J.

1985-12-01

The dependence of TiO absorption in cool oxygen-sequence giant stars on the Teff and log g of their atmospheres is investigated theoretically on the basis of spectra simulated using the computer program described by Hanni (1983) and the giant model atmospheres of Johnson et al. (1980). The temperature dependence of the intensity jumps at the head of the alpha(1.0) band is determined from simulated spectra, and the jumps are related to spectral types using the calibration of Ridgway et al. (1980). The results are presented in tables and graphs and shown to be in good agreement with the empirical Teff/intensity-jump correlation of Boyarchuk (1969).

Thermal density functional theory, ensemble density functional theory, and potential functional theory for warm dense matter

NASA Astrophysics Data System (ADS)

Pribram-Jones, Aurora

Warm dense matter (WDM) is a high energy phase between solids and plasmas, with characteristics of both. It is present in the centers of giant planets, within the earth's core, and on the path to ignition of inertial confinement fusion. The high temperatures and pressures of warm dense matter lead to complications in its simulation, as both classical and quantum effects must be included. One of the most successful simulation methods is density functional theory-molecular dynamics (DFT-MD). Despite great success in a diverse array of applications, DFT-MD remains computationally expensive and it neglects the explicit temperature dependence of electron-electron interactions known to exist within exact DFT. Finite-temperature density functional theory (FT DFT) is an extension of the wildly successful ground-state DFT formalism via thermal ensembles, broadening its quantum mechanical treatment of electrons to include systems at non-zero temperatures. Exact mathematical conditions have been used to predict the behavior of approximations in limiting conditions and to connect FT DFT to the ground-state theory. An introduction to FT DFT is given within the context of ensemble DFT and the larger field of DFT is discussed for context. Ensemble DFT is used to describe ensembles of ground-state and excited systems. Exact conditions in ensemble DFT and the performance of approximations depend on ensemble weights. Using an inversion method, exact Kohn-Sham ensemble potentials are found and compared to approximations. The symmetry eigenstate Hartree-exchange approximation is in good agreement with exact calculations because of its inclusion of an ensemble derivative discontinuity. Since ensemble weights in FT DFT are temperature-dependent Fermi weights, this insight may help develop approximations well-suited to both ground-state and FT DFT. A novel, highly efficient approach to free energy calculations, finite-temperature potential functional theory, is derived, which has the potential to transform the simulation of warm dense matter. As a semiclassical method, it connects the normally disparate regimes of cold condensed matter physics and hot plasma physics. This orbital-free approach captures the smooth classical density envelope and quantum density oscillations that are both crucial to accurate modeling of materials where temperature and pressure effects are influential.

A computer simulation study of the temperature dependence of the hydrophobic hydration

NASA Astrophysics Data System (ADS)

Guillot, B.; Guissani, Y.

1993-11-01

The test particle method is used to evaluate by molecular dynamics calculations the solubility of rare gases and of methane in water between the freezing point and the critical point. A quantitative agreement is obtained between solubility data and simulation results when the simulated water is modeled by the extended simple point charge model (SPCE). From a thermodynamical point of view, it is shown that the hierarchy of rare gases solubilities in water is governed by the solute-water interaction energy while an entropic term of cavity formation is found to be responsible for the peculiar temperature dependence of the solubility along the coexistence curve, and more precisely, of the solubility minimum exhibited by all the investigated solutes. Near the water critical point, the asymptotic behaviors of the Henry's constant and of the vapor-liquid partition coefficient, respectively, as deduced from the simulation data follow with a good accuracy the critical laws recently proposed in the literature for these quantities. Moreover, the calculated partial molar volume of the solute shows a steep increase above 473 K and becomes proportional to the isothermal compressibility of the pure solvent in the vicinity of the critical point as it is observed experimentally. From a microscopic point of view, the evaluation of the solute-solvent pair distribution functions permits to establish a relationship between the increase of the solubility with the decrease of the temperature in cold water on the one hand, and the formation of cages of the clathrate-type around the solute on the other hand. Nevertheless, as soon as the boiling point of water is reached the computer simulation shows that the water molecules of the first hydration shell are no longer oriented tangentially to the solute and tend to reorientate towards the bulk. At higher temperatures a deficit of water molecules progressively appears around the solute, a deficit which is directly associated with an increase of the partial molar volume. Although this phenomenon could be related to what is observed in supercritical mixtures it is emphasized that no long range critical fluctuation is present in the simulated sample.

Effect of spatial inlet temperature and pressure distortion on turbofan engine stability

NASA Technical Reports Server (NTRS)

Mehalic, Charles M.

1988-01-01

The effects of circumferential and radial inlet temperature distortion, circumferential pressure distortion, and combined temperature and pressure distortion on the stability of an advanced turbofan engine were investigated experimentally at simulated altitude conditions. With circumferential and radial inlet temperature distortion, a flow instability generated by the fan operating near stall caused the high-pressure compressor to surge at, or near, the same time as the fan. The effect of combined distortion was dependent on the relative location of the high-temperature and low-pressure regions; high-pressure compressor stalls occurred when the regions coincided, and fan stalls occurred with the regions separated.

Well-posed two-temperature constitutive equations for stable dense fluid shock waves using molecular dynamics and generalizations of Navier-Stokes-Fourier continuum mechanics.

PubMed

Hoover, Wm G; Hoover, Carol G

2010-04-01

Guided by molecular dynamics simulations, we generalize the Navier-Stokes-Fourier constitutive equations and the continuum motion equations to include both transverse and longitudinal temperatures. To do so we partition the contributions of the heat transfer, the work done, and the heat flux vector between the longitudinal and transverse temperatures. With shockwave boundary conditions time-dependent solutions of these equations converge to give stationary shockwave profiles. The profiles include anisotropic temperature and can be fitted to molecular dynamics results, demonstrating the utility and simplicity of a two-temperature description of far-from-equilibrium states.

Low temperature exciton dynamics and structural changes in perylene bisimide aggregates

NASA Astrophysics Data System (ADS)

Wolter, Steffen; Magnus Westphal, Karl; Hempel, Magdalena; Würthner, Frank; Kühn, Oliver; Lochbrunner, Stefan

2017-09-01

The temperature dependent exciton dynamics of J-aggregates formed by a perylene bisimide dye is investigated down to liquid nitrogen temperature (77 K) by femtosecond pump-probe spectroscopy. The analysis of the transient absorption data using a diffusion model for the excitons does not only reveal an overall decrease of the exciton mobility, but also a change in the dimensionality of the exciton transport at low temperatures. This change in dimensionality is further investigated by kinetic Monte Carlo simulations, identifying weakly interlinked one-dimensional aggregate chains as the most likely structure at low temperatures. This causes the exciton transport to be highly anisotropic.

Heat, chloride, and specific conductance as ground water tracers near streams

USGS Publications Warehouse

Cox, M.H.; Su, G.W.; Constantz, J.

2007-01-01

Commonly measured water quality parameters were compared to heat as tracers of stream water exchange with ground water. Temperature, specific conductance, and chloride were sampled at various frequencies in the stream and adjacent wells over a 2-year period. Strong seasonal variations in stream water were observed for temperature and specific conductance. In observation wells where the temperature response correlated to stream water, chloride and specific conductance values were similar to stream water values as well, indicating significant stream water exchange with ground water. At sites where ground water temperature fluctuations were negligible, chloride and/or specific conductance values did not correlate to stream water values, indicating that ground water was not significantly influenced by exchange with stream water. Best-fit simulation modeling was performed at two sites to derive temperature-based estimates of hydraulic conductivities of the alluvial sediments between the stream and wells. These estimates were used in solute transport simulations for a comparison of measured and simulated values for chloride and specific conductance. Simulation results showed that hydraulic conductivities vary seasonally and annually. This variability was a result of seasonal changes in temperature-dependent hydraulic conductivity and scouring or clogging of the streambed. Specific conductance fits were good, while chloride data were difficult to fit due to the infrequent (quarterly) stream water chloride measurements during the study period. Combined analyses of temperature, chloride, and specific conductance led to improved quantification of the spatial and temporal variability of stream water exchange with shallow ground water in an alluvial system. ?? 2007 National Ground Water Association.

Climate change impacts on the temperature and magnitude of groundwater discharge from shallow, unconfined aquifers

USGS Publications Warehouse

Kurylyk, Barret L.; MacQuarrie, Kerry T.B; Voss, Clifford I.

2014-01-01

Cold groundwater discharge to streams and rivers can provide critical thermal refuge for threatened salmonids and other aquatic species during warm summer periods. Climate change may influence groundwater temperature and flow rates, which may in turn impact riverine ecosystems. This study evaluates the potential impact of climate change on the timing, magnitude, and temperature of groundwater discharge from small, unconfined aquifers that undergo seasonal freezing and thawing. Seven downscaled climate scenarios for 2046–2065 were utilized to drive surficial water and energy balance models (HELP3 and ForHyM2) to obtain future projections for daily ground surface temperature and groundwater recharge. These future surface conditions were then applied as boundary conditions to drive subsurface simulations of variably saturated groundwater flow and energy transport. The subsurface simulations were performed with the U.S. Geological Survey finite element model SUTRA that was recently modified to include the dynamic freeze-thaw process. The SUTRA simulations indicate a potential rise in the magnitude (up to 34%) and temperature (up to 3.6°C) of groundwater discharge to the adjacent river during the summer months due to projected increases in air temperature and precipitation. The thermal response of groundwater to climate change is shown to be strongly dependent on the aquifer dimensions. Thus, the simulations demonstrate that the thermal sensitivity of aquifers and baseflow-dominated streams to decadal climate change may be more complex than previously thought. Furthermore, the results indicate that the probability of exceeding critical temperature thresholds within groundwater-sourced thermal refugia may significantly increase under the most extreme climate scenarios.

Shape of isolated domains in lithium tantalate single crystals at elevated temperatures

NASA Astrophysics Data System (ADS)

Shur, V. Ya.; Akhmatkhanov, A. R.; Chezganov, D. S.; Lobov, A. I.; Baturin, I. S.; Smirnov, M. M.

2013-12-01

The shape of isolated domains has been investigated in congruent lithium tantalate (CLT) single crystals at elevated temperatures and analyzed in terms of kinetic approach. The obtained temperature dependence of the growing domain shape in CLT including circular shape at temperatures above 190 °C has been attributed to increase of relative input of isotropic ionic conductivity. The observed nonstop wall motion and independent domain growth after merging in CLT as opposed to stoichiometric lithium tantalate have been attributed to difference in wall orientation. The computer simulation has confirmed applicability of the kinetic approach to the domain shape explanation.

Thermal characterization of full-scale PCM products and numerical simulations, including hysteresis, to evaluate energy impacts in an envelope application

DOE PAGES

Biswas, Kaushik; Shukla, Yash; Desjarlais, Andre Omer; ...

2018-04-17

This article presents combined measurements of fatty acid-based organic PCM products and numerical simulations to evaluate the energy benefits of adding a PCM layer to an exterior wall. The thermal storage characteristics of the PCM were measured using a heat flow meter apparatus (HFMA). The PCM characterization is based on a recent ASTM International standard test method, ASTM C1784. The PCM samples were subjected to step changes in temperature and allowed to stabilize at each temperature. By measuring the heat absorbed or released by the PCM, the temperature-dependent enthalpy functions for melting and freezing were determined.Here, the simulations were donemore » using a previously-validated two-dimensional (2D) wall model containing a PCM layer and incorporating the HFMA-measured enthalpy functions. The wall model was modified to include the hysteresis phenomenon observed in PCMs, which is reflected in different melting and freezing temperatures of the PCM. Simulations were done with a single enthalpy curve based on the PCM melting tests, both melting and freezing enthalpy curves, and with different degrees of hysteresis between the melting and freezing curves. Significant differences were observed between the thermal performances of the modeled wall with the PCM layer under the different scenarios.« less

Thermal characterization of full-scale PCM products and numerical simulations, including hysteresis, to evaluate energy impacts in an envelope application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Biswas, Kaushik; Shukla, Yash; Desjarlais, Andre Omer

This article presents combined measurements of fatty acid-based organic PCM products and numerical simulations to evaluate the energy benefits of adding a PCM layer to an exterior wall. The thermal storage characteristics of the PCM were measured using a heat flow meter apparatus (HFMA). The PCM characterization is based on a recent ASTM International standard test method, ASTM C1784. The PCM samples were subjected to step changes in temperature and allowed to stabilize at each temperature. By measuring the heat absorbed or released by the PCM, the temperature-dependent enthalpy functions for melting and freezing were determined.Here, the simulations were donemore » using a previously-validated two-dimensional (2D) wall model containing a PCM layer and incorporating the HFMA-measured enthalpy functions. The wall model was modified to include the hysteresis phenomenon observed in PCMs, which is reflected in different melting and freezing temperatures of the PCM. Simulations were done with a single enthalpy curve based on the PCM melting tests, both melting and freezing enthalpy curves, and with different degrees of hysteresis between the melting and freezing curves. Significant differences were observed between the thermal performances of the modeled wall with the PCM layer under the different scenarios.« less

GCM simulations of Titan's middle and lower atmosphere and comparison to observations

NASA Astrophysics Data System (ADS)

Lora, Juan M.; Lunine, Jonathan I.; Russell, Joellen L.

2015-04-01

Simulation results are presented from a new general circulation model (GCM) of Titan, the Titan Atmospheric Model (TAM), which couples the Flexible Modeling System (FMS) spectral dynamical core to a suite of external/sub-grid-scale physics. These include a new non-gray radiative transfer module that takes advantage of recent data from Cassini-Huygens, large-scale condensation and quasi-equilibrium moist convection schemes, a surface model with "bucket" hydrology, and boundary layer turbulent diffusion. The model produces a realistic temperature structure from the surface to the lower mesosphere, including a stratopause, as well as satisfactory superrotation. The latter is shown to depend on the dynamical core's ability to build up angular momentum from surface torques. Simulated latitudinal temperature contrasts are adequate, compared to observations, and polar temperature anomalies agree with observations. In the lower atmosphere, the insolation distribution is shown to strongly impact turbulent fluxes, and surface heating is maximum at mid-latitudes. Surface liquids are unstable at mid- and low-latitudes, and quickly migrate poleward. The simulated humidity profile and distribution of surface temperatures, compared to observations, corroborate the prevalence of dry conditions at low latitudes. Polar cloud activity is well represented, though the observed mid-latitude clouds remain somewhat puzzling, and some formation alternatives are suggested.

Molecular dynamics simulation of thermomechanical properties of montmorillonite crystal. 1. Isolated clay nanoplate.

PubMed

Mazo, Mikhail A; Manevitch, Leonid I; Gusarova, Elena B; Shamaev, Mikhail Yu; Berlin, Alexander A; Balabaev, Nikolay K; Rutledge, Gregory C

2008-03-13

The structure and mechanical properties of clay nanoparticles is a subject of growing interest because of their numerous applications in engineering. We present the results of molecular dynamics simulation for a single nanoplate of pyrophyllite - a 2:1 clay mineral consisting of two tetrahedral sheets of SiO4 and an intervening octahedral AlO6 sheet. Simulations were performed in the temperature interval from 5 to 750 K using the ionic-type potentials of Cygan et al. On this basis the temperature dependences of structural parameters, characterizing both tetrahedral and octahedral sheets as well as single lamella, have been studied. Two slightly different structures were observed in this wide temperature interval. The mechanical properties of the nanoplate were calculated from stress-strain diagrams, which have been obtained at relatively slow rates of deformation (for molecular simulations). Using different types of loading, we calculated the full elasticity tensor and estimated the influence of temperature on its components. We estimated also the bending and torsion stiffnesses of the nanoplate as specific characteristics of this type of particle. Because the nanoplate is atomically thin, a reasonable determination of the thickness is a nontrivial problem, both in the modeling of mechanical properties and in physical interpretation of the obtained data. We propose a procedure for its calculation.

Multi-scale simulation of quantum dot formation in Al/Al (110) homoepitaxy

NASA Astrophysics Data System (ADS)

Tiwary, Yogesh; Fichthorn, Kristen

2007-03-01

In experimental studies of Al(110) homoepitaxy, it is observed that over a certain temperature window (330-500K), 3D huts, up to 50 nm high with well defined and smooth (111) and (100) facets, form and self-organize over the micron scale [1]. The factors leading to this kinetic self-organization are currently unclear. To understand how these structures form and evolve, we simulated multi-layer, homoepitaxial growth on Al(110) using ab initio kinetic Monte Carlo (KMC). At the high temperatures, where nano-huts form, the KMC simulations are slow. To tackle this problem, we use a technique developed by Devita & Sander [2], in which isolated adatoms make multiple moves in one step. We achieve high efficiency with this algorithm and we explore very high temperatures on large simulation lattices. We uncover a variety of interesting morphologies (Ripples, mounds, smooth surface, huts) that depend on the growth temperature. By varying the barriers for various rate processes, we discern the factors that determine hut sizes, aspect ratios, and self-organization. [1] F. Buatier de Mongeot, W. Zhu, A. Molle, R. Buzio, C. Boragno, U. Valbusa, E. Wang, and Z. Zhang, Phys. Rev. Lett. 91, 016102 (2003). [2] J.P. Devita & L.M. Sander, Phys. Rev. B 72, 205421 (2005).

Understanding the importance of the temperature dependence of viscosity on the crystallization dynamics in the Ge2Sb2Te5 phase-change material

NASA Astrophysics Data System (ADS)

Aladool, A.; Aziz, M. M.; Wright, C. D.

2017-06-01

The crystallization dynamics in the phase-change material Ge2Sb2Te5 is modelled using the more detailed Master equation method over a wide range of heating rates commensurate with published ultrafast calorimetry experiments. Through the attachment and detachment of monomers, the Master rate equation naturally traces nucleation and growth of crystallites with temperature history to calculate the transient distribution of cluster sizes in the material. Both the attachment and detachment rates in this theory are strong functions of viscosity, and thus, the value of viscosity and its dependence on temperature significantly affect the crystallization process. In this paper, we use the physically realistic Mauro-Yue-Ellison-Gupta-Allan viscosity model in the Master equation approach to study the role of the viscosity model parameters on the crystallization dynamics in Ge2Sb2Te5 under ramped annealing conditions with heating rates up to 4 × 104 K/s. Furthermore, due to the relatively low computational cost of the Master equation method compared to atomistic level computations, an iterative numerical approach was developed to fit theoretical Kissinger plots simulated with the Master equation system to experimental Kissinger plots from ultrafast calorimetry measurements at increasing heating rates. This provided a more rigorous method (incorporating both nucleation and growth processes) to extract the viscosity model parameters from the analysis of experimental data. The simulations and analysis revealed the strong coupling between the glass transition temperature and fragility index in the viscosity and crystallization models and highlighted the role of the dependence of the glass transition temperature on the heating rate for the accurate estimation of the fragility index of phase-change materials from the analysis of experimental measurements.

Mechanisms and distribution of ion channels in retinal ganglion cells: using temperature as an independent variable.

PubMed

Fohlmeister, Jürgen F; Cohen, Ethan D; Newman, Eric A

2010-03-01

Trains of action potentials of rat and cat retinal ganglion cells (RGCs) were recorded intracellularly across a temperature range of 7-37 degrees C. Phase plots of the experimental impulse trains were precision fit using multicompartment simulations of anatomically reconstructed rat and cat RGCs. Action potential excitation was simulated with a "Five-channel model" [Na, K(delayed rectifier), Ca, K(A), and K(Ca-activated) channels] and the nonspace-clamped condition of the whole cell recording was exploited to determine the channels' distribution on the dendrites, soma, and proximal axon. At each temperature, optimal phase-plot fits for RGCs occurred with the same unique channel distribution. The "waveform" of the electrotonic current was found to be temperature dependent, which reflected the shape changes in the experimental action potentials and confirmed the channel distributions. The distributions are cell-type specific and adequate for soma and dendritic excitation with a safety margin. The highest Na-channel density was found on an axonal segment some 50-130 microm distal to the soma, as determined from the temperature-dependent "initial segment-somadendritic (IS-SD) break." The voltage dependence of the gating rate constants remains invariant between 7 and 23 degrees C and between 30 and 37 degrees C, but undergoes a transition between 23 and 30 degrees C. Both gating-kinetic and ion-permeability Q10s remain virtually constant between 23 and 37 degrees C (kinetic Q10s = 1.9-1.95; permeability Q10s = 1.49-1.64). The Q10s systematically increase for T <23 degrees C (kinetic Q10 = 8 at T = 8 degrees C). The Na channels were consistently "sleepy" (non-Arrhenius) for T <8 degrees C, with a loss of spiking for T <7 degrees C.

Entropic stabilization of isolated beta-sheets.

PubMed

Dugourd, Philippe; Antoine, Rodolphe; Breaux, Gary; Broyer, Michel; Jarrold, Martin F

2005-04-06

Temperature-dependent electric deflection measurements have been performed for a series of unsolvated alanine-based peptides (Ac-WA(n)-NH(2), where Ac = acetyl, W = tryptophan, A = alanine, and n = 3, 5, 10, 13, and 15). The measurements are interpreted using Monte Carlo simulations performed with a parallel tempering algorithm. Despite alanine's high helix propensity in solution, the results suggest that unsolvated Ac-WA(n)-NH(2) peptides with n > 10 adopt beta-sheet conformations at room temperature. Previous studies have shown that protonated alanine-based peptides adopt helical or globular conformations in the gas phase, depending on the location of the charge. Thus, the charge more than anything else controls the structure.

Studies of Hot Photoluminescence in Plasmonically Coupled Silicon via Variable Energy Excitation and Temperature-Dependent Spectroscopy

PubMed Central

2015-01-01

By integrating silicon nanowires (∼150 nm diameter, 20 μm length) with an Ω-shaped plasmonic nanocavity, we are able to generate broadband visible luminescence, which is induced by high order hybrid nanocavity-surface plasmon modes. The nature of this super bandgap emission is explored via photoluminescence spectroscopy studies performed with variable laser excitation energies (1.959 to 2.708 eV) and finite difference time domain simulations. Furthermore, temperature-dependent photoluminescence spectroscopy shows that the observed emission corresponds to radiative recombination of unthermalized (hot) carriers as opposed to a resonant Raman process. PMID:25120156

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaplan, C.R.; Shaddix, C.R.; Smyth, K.C.

This paper presents time-dependent numerical simulations of both steady and time-varying CH{sub 4}/air diffusion flames to examine the differences in combustion conditions which lead to the observed enhancement in soot production in the flickering flames. The numerical model solves the two-dimensional, time-dependent, reactive-flow Navier-Stokes equations coupled with submodels for soot formation and radiation transport. Qualitative comparisons between the experimental and computed steady flame show good agreement for the soot burnout height and overall flame shape except near the burner lip. Quantitative comparisons between experimental and computed radial profiles of temperature and soot volume fraction for the steady flame show goodmore » to excellent agreement at mid-flame heights, but some discrepancies near the burner lip and at high flame heights. For the time-varying CH{sub 4}/air flame, the simulations successfully predict that the maximum soot concentration increases by over four times compared to the steady flame with the same mean fuel and air velocities. By numerically tracking fluid parcels in the flowfield, the temperature and stoichiometry history were followed along their convective pathlines. Results for the pathline which passes through the maximum sooting region show that flickering flames exhibit much longer residence times during which the local temperatures and stoichiometries are favorable for soot production. The simulations also suggest that soot inception occurs later in flickering flames, and at slightly higher temperatures and under somewhat leaner conditions compared to the steady flame. The integrated soot model of Syed et al., which was developed from a steady CH{sub 4}/air flame, successfully predicts soot production in the time-varying CH{sub 4}/air flames.« less

Mechanical properties of nano and bulk Fe pillars using molecular dynamics and dislocation dynamics simulation

NASA Astrophysics Data System (ADS)

Nath, S. K. Deb

2017-10-01

Using molecular dynamics simulation, tension and bending tests of a Fe nanopillar are carried out to obtain its Young's modulus and yield strength. Then the comparative study of Young's modulus and yield strength of a Fe nanopillar under bending and tension are carried out varying its diameter in the range of diameter 1-15nm. We find out the reasons why bending Young's modulus and yield strength of a Fe nanopillar are higher than those of tension Young's modulus and yield strength of a Fe nanopillar. Using the mobility parameters of bulk Fe from the experimental study [N. Urabe and J. Weertman, Materials Science and Engineering 18, 41 (1975)], its temperature dependent stress-strain relationship, yield strength and strain hardening modulus are obtained from the dislocation dynamics simulations. Strain rate dependent yield strength and strain hardening modulus of bulk Fe pillars under tension are studied. Temperature dependent creep behaviors of bulk Fe pillars under tension are also studied. To verify the soundness of the present dislocation dynamics studies of the mechanical properties of bulk Fe pillars under tension, the stress vs. strain relationship and dislocation density vs. strain of bulk Fe pillars obtained by us are compared with the published results obtained by S. Queyreau, G. Monnet, and B. Devincre, International Journal of Plasticity 25, 361 (2009).

Development of laboratory test methods to replace the simulated high-temperature grout fluidity test : [summary].

DOT National Transportation Integrated Search

2014-06-01

Concretes remarkable role in construction depends on its marriage with reinforcing steel. Concrete is very strong in compression, but weak in tension, so reinforcing steel is added to increase tensile strength, yielding structural components capab...

Phosphorus feedbacks constraining tropical ecosystem responses to changes in atmospheric CO2 and climate

NASA Astrophysics Data System (ADS)

Yang, Xiaojuan; Thornton, Peter E.; Ricciuto, Daniel M.; Hoffman, Forrest M.

2016-07-01

The effects of phosphorus (P) availability on carbon (C) cycling in the Amazon region are investigated using CLM-CNP. We demonstrate that the coupling of P dynamics reduces the simulated historical terrestrial C sink due to increasing atmospheric CO2 concentrations ([CO2]) by about 26%. Our exploratory simulations show that the response of tropical forest C cycling to increasing [CO2] depends on how elevated CO2 affects phosphatase enzyme production. The effects of warming are more complex, depending on the interactions between humidity, C, and nutrient dynamics. While a simulation with low humidity generally shows the reduction of net primary productivity (NPP), a second simulation with higher humidity suggests overall increases in NPP due to the dominant effects of reduced water stress and more nutrient availability. Our simulations point to the need for (1) new observations on how elevated [CO2] affects phosphatase enzyme production and (2) more tropical leaf-scale measurements under different temperature/humidity conditions with different soil P availability.

Molecular dynamics simulations of fluoropolymers in the solid state

NASA Astrophysics Data System (ADS)

Holt, David Bryan

1998-10-01

Molecular mechanics and dynamics simulations have been utilized to address the behavior of helix reversal defects in fluoropolymers. The results of the simulations confirm that helix reversals do form and migrate in PTFE crystals. The most important defect structure is a helix reversal band: two helix reversals which bracker a small chain segment (typically 6-7 backbone atoms) having the opposite helical sense from the parent molecule. Small reversal bands had velocities ranging between 100 m/s (low temperature)-250 m/s (high temperature). The size of this reversal band defect is dependent upon the helical conformation and is equal to approximately half of the helical repeat unit in the low and intermediate temperature phases. In the high temperature phase where intermolecular effects are diminished, a wider distribution of reversal band sizes was observed during the simulations. A mechanism is identified by which significant reorientation of a chain segment about the molecular axis can occur when it is bracketed by two helix reversal bands. Simulations with a model containing a perfluoromethyl (PFM) group at low temperature showed that the presence of the PFM group significantly restricts chain mobility locally. However, a significant reduction in the helix reversal defect density was observed on neighboring chains as well. During simulations in which a shear deformation was applied to the models with and without a PFM group, an increase in reversal defect density was observed. However, the helix reversal density in the sheared model containing the PFM branch was less than that in the model without a PFM branch under no shear. These data implicate helix reversal defects and associated chain segment motions in the mechanical behavior of fluoropolymer materials.

Monte Carlo Study of Melting of a Model Bulk Ice.

NASA Astrophysics Data System (ADS)

Han, Kyu-Kwang

The methods of NVT (constant number, volume and temperature) and NPT (constant number, pressure and temperature) Monte Carlo computer simulations are used to examine the melting of a periodic hexagonal ice (ice Ih) sample with a unit cell of 192 (rigid) water molecules interacting via the revised central force potentials of Stillinger and Rahman (RSL2). In NVT Monte Carlo simulation of P-T plot for a constant density (0.904g/cm^3) is used to locate onset of the liquid-solid coexistence region (where the slope of the pressure changes sign) and estimate the (constant density) melting point. The slope reversal is a natural consequence of the constant density condition for substances which expand upon freezing and it is pointed out that this analysis is extremely useful for substances such as water. In this study, a sign reversal of the pressure slope is observed near 280 K, indicating that the RSL2 potentials reproduce the freezing expansion expected for water and support a bulk ice Ih system which melts <280 K. The internal energy, specific heat, and two dimensional structure factors for the constant density H_2O system are also examined at a range of temperatures between 100 and 370 K and support the P-T analysis for location of the melting point. This P-T analysis might likewise be useful for determining a (constant density) freezing point, or, with multiple simulations at appropriate densities, the triple point. For NPT Monte Carlo simulations preliminary results are presented. In this study the density, enthalpy, specific heat, and structure factor dependences on temperature are monitored during a sequential heating of the system from 100 to 370 K at a constant pressure (1 atm.). A jump in density upon melting is observed and indicates that the RSL2 potentials reproduce the melting contraction of ice. From the dependences of monitored physical properties on temperature an upper bound on the melting temperature is estimated. In this study we made the first analysis and calculation of the P-T curve for ice Ih melting at constant volume and the first NPT study of ice and of ice melting. In the NVT simulation we found for rho = 0.904g/cm^3 T_ {rm m} ~eq 280 K which is much closer to physical T_ {rm m} than any other published NVT simulation of ice. Finally it is shown that RSL2 potentials do a credible job of describing the thermodynamic properties of ice Ih near its melting point.

An Illumination- and Temperature-Dependent Analytical Model for Copper Indium Gallium Diselenide (CIGS) Solar Cells

DOE PAGES

Sun, Xingshu; Silverman, Timothy; Garris, Rebekah; ...

2016-07-18

In this study, we present a physics-based analytical model for copper indium gallium diselenide (CIGS) solar cells that describes the illumination- and temperature-dependent current-voltage (I-V) characteristics and accounts for the statistical shunt variation of each cell. The model is derived by solving the drift-diffusion transport equation so that its parameters are physical and, therefore, can be obtained from independent characterization experiments. The model is validated against CIGS I-V characteristics as a function of temperature and illumination intensity. This physics-based model can be integrated into a large-scale simulation framework to optimize the performance of solar modules, as well as predict themore » long-term output yields of photovoltaic farms under different environmental conditions.« less

Dynamic void behavior in polymerizing polymethyl methacrylate cement.

PubMed

Muller, Scott D; McCaskie, Andrew W

2006-02-01

Cement mantle voids remain controversial with respect to survival of total hip arthroplasty. Void evolution is poorly understood, and attempts at void manipulation can only be empirical. We induced voids in a cement model simulating the constraints of the proximal femur. Intravoid pressure and temperature were recorded throughout polymerization, and the initial and final void volumes were measured. Temperature-dependent peak intravoid pressures and void volume increases were observed. After solidification, subatmospheric intravoid pressures were observed. The magnitude of these observations could not be explained by the ideal gas law. Partial pressures of the void gas at peak pressures demonstrated a dominant effect of gaseous monomer, thereby suggesting that void growth is a pressure-driven phenomenon resulting from temperature-dependent evaporation of monomer into existing trapped air voids.

Quantification of tension to explain bias dependence of driven polymer translocation dynamics

NASA Astrophysics Data System (ADS)

Suhonen, P. M.; Piili, J.; Linna, R. P.

2017-12-01

Motivated by identifying the origin of the bias dependence of tension propagation, we investigate methods for measuring tension propagation quantitatively in computer simulations of driven polymer translocation. Here, the motion of flexible polymer chains through a narrow pore is simulated using Langevin dynamics. We measure tension forces, bead velocities, bead distances, and bond angles along the polymer at all stages of translocation with unprecedented precision. Measurements are done at a standard temperature used in simulations and at zero temperature to pin down the effect of fluctuations. The measured quantities were found to give qualitatively similar characteristics, but the bias dependence could be determined only using tension force. We find that in the scaling relation τ ˜Nβfdα for translocation time τ , the polymer length N , and the bias force fd, the increase of the exponent β with bias is caused by center-of-mass diffusion of the polymer toward the pore on the cis side. We find that this diffusion also causes the exponent α to deviate from the ideal value -1 . The bias dependence of β was found to result from combination of diffusion and pore friction and so be relevant for polymers that are too short to be considered asymptotically long. The effect is relevant in experiments all of which are made using polymers whose lengths are far below the asymptotic limit. Thereby, our results also corroborate the theoretical prediction by Sakaue's theory [Polymers 8, 424 (2016), 10.3390/polym8120424] that there should not be bias dependence of β for asymptotically long polymers. By excluding fluctuations we also show that monomer crowding at the pore exit cannot have a measurable effect on translocation dynamics under realistic conditions.

Time And Temperature Dependent Micromechanical Properties Of Solder Joints For 3D-Package Integration

NASA Astrophysics Data System (ADS)

Roellig, Mike; Meier, Karsten; Metasch, Rene

2010-11-01

The recent development of 3D-integrated electronic packages is characterized by the need to increase the diversity of functions and to miniaturize. Currently many 3D-integration concepts are being developed and all of them demand new materials, new designs and new processing technologies. The combination of simulation and experimental investigation becomes increasingly accepted since simulations help to shorten the R&D cycle time and reduce costs. Numerical calculations like the Finite-Element-Method are strong tools to calculate stress conditions in electronic packages resulting from thermal strains due to the manufacturing process and environmental loads. It is essential for the application of numerical calculations that the material data is accurate and describes sufficiently the physical behaviour. The developed machine allows the measurement of time and temperature dependent micromechanical properties of solder joints. Solder joints, which are used to mechanically and electrically connect different packages, are physically measured as they leave the process. This allows accounting for process influences, which may change material properties. Additionally, joint sizes and metallurgical interactions between solder and under bump metallization can be respected by this particular measurement. The measurement allows the determination of material properties within a temperature range of 20° C-200° C. Further, the time dependent creep deformation can be measured within a strain-rate range of 10-31/s-10-81/s. Solder alloys based on Sn-Ag/Sn-Ag-Cu with additionally impurities and joint sizes down to O/ 200 μm were investigated. To finish the material characterization process the material model coefficient were extracted by FEM-Simulation to increase the accuracy of data.

Time-dependent phase shift of a retrieved pulse in off-resonant electromagnetically-induced-transparency-based light storage

NASA Astrophysics Data System (ADS)

Maynard, M.-A.; Bouchez, R.; Lugani, J.; Bretenaker, F.; Goldfarb, F.; Brion, E.

2015-11-01

We report measurements of the time-dependent phases of the leak and retrieved pulses obtained in electromagnetically-induced-transparency storage experiments with metastable helium vapor at room temperature. In particular, we investigate the influence of the optical detuning at two-photon resonance and provide numerical simulations of the full dynamical Maxwell-Bloch equations, which allow us to account for the experimental results.

Numerical Simulation of Illumination and Thermal Conditions at the Lunar Poles Using LOLA DTMs

NASA Technical Reports Server (NTRS)

Glaser, P.; Glaser, D.; Oberst, J.; Neumann, G. A.; Mazarico, E.; Siegler, M. A.

2017-01-01

We are interested in illumination conditions and the temperature distribution within the upper two meters of regolith near the lunar poles. Here, areas exist receiving almost constant illumination near areas in permanent shadow, which were identified as potential exploration sites for future missions. For our study a numerical simulation of the illumination and thermal environment for lunar near-polar regions is needed. Our study is based on high-resolution, twenty meters per pixel and 400 x 400 km large polar Digital Terrain Models (DTMs), which were derived from Lunar Orbiter Laser Altimeter (LOLA) data. Illumination conditions were simulated by synthetically illuminating the LOLA DTMs using the horizon method considering the Sun as an extended source. We model polar illumination for the central 50 x 50 km subset and use it as an input at each time-step (2 h) to evaluate the heating of the lunar surface and subsequent conduction in the sub-surface. At surface level we balance the incoming insolation with the subsurface conduction and radiation into space, whereas in the sub-surface we consider conduction with an additional constant radiogenic heat source at the bottom of our two-meter layer. Density is modeled as depth-dependent, the specific heat parameter as temperature-dependent and the thermal conductivity as depth- and temperature-dependent. We implemented a fully implicit finite-volume method in space and backward Euler scheme in time to solve the one-dimensional heat equation at each pixel in our 50 x 50 km DTM. Due to the non-linear dependencies of the parameters mentioned above, Newton's method is employed as the non-linear solver together with the Gauss-Seidel method as the iterative linear solver in each Newton iteration. The software is written in OpenCL and runs in parallel on the GPU cores, which allows for fast computation of large areas and long time scales.

Enhanced Climatic Warming in the Tibetan Plateau Due to Double CO2: A Model Study

NASA Technical Reports Server (NTRS)

Chen, Baode; Chao, Winston C.; Liu, Xiao-Dong; Lau, William K. M. (Technical Monitor)

2001-01-01

The NCAR (National Center for Atmospheric Research) regional climate model (RegCM2) with time-dependent lateral meteorological fields provided by a 130-year transient increasing CO2 simulation of the NCAR Climate System Model (CSM) has been used to investigate the mechanism of enhanced ground temperature warming over the TP (Tibetan Plateau). From our model results, a remarkable tendency of warming increasing with elevation is found for the winter season, and elevation dependency of warming is not clearly recognized in the summer season. This simulated feature of elevation dependency of ground temperature is consistent with observations. Based on an analysis of surface energy budget, the short wave solar radiation absorbed at the surface plus downward long wave flux reaching the surface shows a strong elevation dependency, and is mostly responsible for enhanced surface warming over the TP. At lower elevations, the precipitation forced by topography is enhanced due to an increase in water vapor supply resulted from a warming in the atmosphere induced by doubling CO2. This precipitation enhancement must be associated with an increase in clouds, which results in a decline in solar flux reaching surface. At higher elevations, large snow depletion is detected in the 2xCO2run. It leads to a decrease in albedo, therefore more solar flux is absorbed at the surface. On the other hand, much more uniform increase in downward long wave flux reaching the surface is found. The combination of these effects (i.e. decrease in solar flux at lower elevations, increase in solar flux at higher elevation and more uniform increase in downward long wave flux) results in elevation dependency of enhanced ground temperature warming over the TP.

Dynamic energy budget model: a monitoring tool for growth and reproduction performance of Mytilus galloprovincialis in Bizerte Lagoon (Southwestern Mediterranean Sea).

PubMed

Béjaoui-Omri, Amel; Béjaoui, Béchir; Harzallah, Ali; Aloui-Béjaoui, Nejla; El Bour, Monia; Aleya, Lotfi

2014-11-01

Mussel farming is the main economic activity in Bizerte Lagoon, with a production that fluctuates depending on environmental factors. In the present study, we apply a bioenergetic growth model to the mussel Mytilus galloprovincialis, based on dynamic energy budget (DEB) theory which describes energy flux variation through the different compartments of the mussel body. Thus, the present model simulates both mussel growth and sexual cycle steps according to food availability and water temperature and also the effect of climate change on mussel behavior and reproduction. The results point to good concordance between simulations and growth parameters (metric length and weight) for mussels in the lagoon. A heat wave scenario was also simulated using the DEB model, which highlighted mussel mortality periods during a period of high temperature.

Defect characterization by inductive heated thermography

NASA Astrophysics Data System (ADS)

Noethen, Matthias; Meyendorf, Norbert

2012-05-01

During inductive-thermographic inspection, an eddy current of high intensity is induced into the inspected material and the thermal response is detected by an infrared camera. Anomalies in the surface temperature during and after inductive heating correspond to inhomogeneities in the material. A finite element simulation of the surface crack detection process using active thermography with inductive heating has been developed. The simulation model is based on the finite element software ANSYS. The simulation tool was tested and used for investigations on steel components with different longitudinal orientated cracks, varying in shape, width and height. This paper focuses on surface connected longitudinal orientated cracks in austenitic steel. The results show that depending on the excitation frequency the temperature distribution of the material under test are different and a possible way to measure the depth of the crack will be discussed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de; Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de

We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer simulations. Throughout this study we focus on disk-like molecules such as coronene. To develop the methods we focus on integrating out the van der Waals and intramolecular interactions, while electrostatic charge contributions are neglected. The resulting coarse-grained pair potential reveals a strong temperature and angle dependence. In the next step we fit the numerical data with various Gay-Berne-like potentials to be used in moremore » efficient simulations on larger scales. The quality of the resulting coarse-grained results is evaluated by comparing their pair and many-body structure as well as some thermodynamic quantities self-consistently to the outcome of atomistic MD simulations of many-particle systems. We find that angle-resolved potentials are essential not only to accurately describe crystal structures but also for fluid systems where simple isotropic potentials start to fail already for low to moderate packing fractions. Further, in describing these states it is crucial to take into account the pronounced temperature dependence arising in selected pair configurations due to bending fluctuations.« less

The effect of core configuration on temperature coefficient of reactivity in IRR-1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bettan, M.; Silverman, I.; Shapira, M.

1997-08-01

Experiments designed to measure the effect of coolant moderator temperature on core reactivity in an HEU swimming pool type reactor were performed. The moderator temperature coefficient of reactivity ({alpha}{sub {omega}}) was obtained and found to be different in two core loadings. The measured {alpha}{sub {omega}} of one core loading was {minus}13 pcm/{degrees}C at the temperature range of 23-30{degrees}C. This value of {alpha}{sub {omega}} is comparable to the data published by the IAEA. The {alpha}{sub {omega}} measured in the second core loading was found to be {minus}8 pcm/{degrees}C at the same temperature range. Another phenomenon considered in this study is coremore » behavior during reactivity insertion transient. The results were compared to a core simulation using the Dynamic Simulator for Nuclear Power Plants. It was found that in the second core loading factors other than the moderator temperature influence the core reactivity more than expected. These effects proved to be extremely dependent on core configuration and may in certain core loadings render the reactor`s reactivity coefficient undesirable.« less

Bottomonium above deconfinement in lattice nonrelativistic QCD.

PubMed

Aarts, G; Kim, S; Lombardo, M P; Oktay, M B; Ryan, S M; Sinclair, D K; Skullerud, J-I

2011-02-11

We study the temperature dependence of bottomonium for temperatures in the range 0.4T(c) < T < 2.1T(c), using nonrelativistic dynamics for the bottom quark and full relativistic lattice QCD simulations for Nf = 2 light flavors on a highly anisotropic lattice. We find that the Υ is insensitive to the temperature in this range, while the χb propagators show a crossover from the exponential decay characterizing the hadronic phase to a power-law behavior consistent with nearly free dynamics at T ≃ 2T(c).

Theoretical proposal for determining angular momentum compensation in ferrimagnets

NASA Astrophysics Data System (ADS)

Zhu, Zhifeng; Fong, Xuanyao; Liang, Gengchiau

2018-05-01

This work demonstrates that the magnetization and angular momentum compensation temperatures (TMC and TAMC) in ferrimagnets can be unambiguously determined by performing two sets of temperature-dependent current switching, with the symmetry reversals at TMC and TAMC, respectively. A theoretical model based on the modified Landau-Lifshitz-Bloch equation is developed to systematically study the spin torque effect under different temperatures, and numerical simulations are performed to corroborate our proposal. Furthermore, we demonstrate that the recently reported linear relation between TAMC and TMC can be explained using the Curie-Weiss theory.

Analytical modelling of temperature effects on an AMPA-type synapse.

PubMed

Kufel, Dominik S; Wojcik, Grzegorz M

2018-05-11

It was previously reported, that temperature may significantly influence neural dynamics on the different levels of brain function. Thus, in computational neuroscience, it would be useful to make models scalable for a wide range of various brain temperatures. However, lack of experimental data and an absence of temperature-dependent analytical models of synaptic conductance does not allow to include temperature effects at the multi-neuron modeling level. In this paper, we propose a first step to deal with this problem: A new analytical model of AMPA-type synaptic conductance, which is able to incorporate temperature effects in low-frequency stimulations. It was constructed based on Markov model description of AMPA receptor kinetics using the set of coupled ODEs. The closed-form solution for the set of differential equations was found using uncoupling assumption (introduced in the paper) with few simplifications motivated both from experimental data and from Monte Carlo simulation of synaptic transmission. The model may be used for computationally efficient and biologically accurate implementation of temperature effects on AMPA receptor conductance in large-scale neural network simulations. As a result, it may open a wide range of new possibilities for researching the influence of temperature on certain aspects of brain functioning.

Pyrolysis Pathways of Sulfonated Polyethylene, an Alternative Carbon Fiber Precursor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Younker, Jarod M; Saito, Tomonori; Hunt, Marcus A

2013-01-01

Sulfonated polyethylene is an emerging precursor for the production of carbon fibers. Pyrolysis of sulfonated polyethylene was characterized by thermogravimetric analysis (TGA). n-heptane-4-sulfonic acid (H4S) was selected as a model compound for the study of sulfonated polyethylene. Density functional theory and conventional transition state theory were used to determine the rate constants of pyrolysis for H4S from 300-1000 K. Multiple reaction channels from two different mechanisms were explored: 1) internal five-centered elimination (Ei 5) and 2) radical chain reaction. The pyrolysis of H4S was simulated with kinetic Monte Carlo (kMC) to obtain TGA plots that compared favorably to experiment. Wemore » observed that at tem- peratures < 550 K, the radical mechanism was dominant and yielded the trans-alkene, whereas cis-alkene was formed at higher temperatures from the internal elimination. The maximum rates of % mass loss became independent of initial OH radical concentration at 440-480 K. Experimentally, the maximum % mass loss occurred from 440-460 K (heating rate dependent). Activation energies derived from the kMC-simulated TGAs of H4S (26-29 kcal/mol) agreed with experiment for sulfonated polyethylene ( 31 kcal/mol). The simulations revealed that in this region, decomposition of radical HOSO2 became competitive to H abstraction by HOSO2, making OH the carrying radical for the reaction chain. The maximum rate of % mass loss for internal elimination was observed at temperatures > 600 K. Low-scale carbonization utilizes temperatures < 620 K; thus, internal elimination will not be competitive. Ei5 elimination has been studied for sulfoxides and sulfones, but this represents the first study of internal elimination in sulfonic acids. Nonlinear Arrhenius plots were found for all bimolecular reactions. The most significant nonlinear behavior was observed for reactions where the barrier was small. For reactions with low activation barriers, nonlinearity was traced to conflicting trends between the exponential temperature dependence of the energetic term and the temperature dependence of the vibrational partition function of the transitional modes.« less

A Comprehensive Study of a Micro-Channel Heat Sink Using Integrated Thin-Film Temperature Sensors

PubMed Central

Wang, Tao; Wang, Jiejun; He, Jian; Wu, Chuangui; Luo, Wenbo; Shuai, Yao; Zhang, Wanli; Chen, Xiancai; Zhang, Jian; Lin, Jia

2018-01-01

A micro-channel heat sink is a promising cooling method for high power integrated circuits (IC). However, the understanding of such a micro-channel device is not sufficient, because the tools for studying it are very limited. The details inside the micro-channels are not readily available. In this letter, a micro-channel heat sink is comprehensively studied using the integrated temperature sensors. The highly sensitive thin film temperature sensors can accurately monitor the temperature change in the micro-channel in real time. The outstanding heat dissipation performance of the micro-channel heat sink is proven in terms of maximum temperature, cooling speed and heat resistance. The temperature profile along the micro-channel is extracted, and even small temperature perturbations can be detected. The heat source formed temperature peak shifts towards the flow direction with the increasing flow rate. However, the temperature non-uniformity is independent of flow rate, but solely dependent on the heating power. Specific designs for minimizing the temperature non-uniformity are necessary. In addition, the experimental results from the integrated temperature sensors match the simulation results well. This can be used to directly verify the modeling results, helping to build a convincing simulation model. The integrated sensor could be a powerful tool for studying the micro-channel based heat sink. PMID:29351248

A Comprehensive Study of a Micro-Channel Heat Sink Using Integrated Thin-Film Temperature Sensors.

PubMed

Wang, Tao; Wang, Jiejun; He, Jian; Wu, Chuangui; Luo, Wenbo; Shuai, Yao; Zhang, Wanli; Chen, Xiancai; Zhang, Jian; Lin, Jia

2018-01-19

A micro-channel heat sink is a promising cooling method for high power integrated circuits (IC). However, the understanding of such a micro-channel device is not sufficient, because the tools for studying it are very limited. The details inside the micro-channels are not readily available. In this letter, a micro-channel heat sink is comprehensively studied using the integrated temperature sensors. The highly sensitive thin film temperature sensors can accurately monitor the temperature change in the micro-channel in real time. The outstanding heat dissipation performance of the micro-channel heat sink is proven in terms of maximum temperature, cooling speed and heat resistance. The temperature profile along the micro-channel is extracted, and even small temperature perturbations can be detected. The heat source formed temperature peak shifts towards the flow direction with the increasing flow rate. However, the temperature non-uniformity is independent of flow rate, but solely dependent on the heating power. Specific designs for minimizing the temperature non-uniformity are necessary. In addition, the experimental results from the integrated temperature sensors match the simulation results well. This can be used to directly verify the modeling results, helping to build a convincing simulation model. The integrated sensor could be a powerful tool for studying the micro-channel based heat sink.

Partially premixed prevalorized kerosene spray combustion in turbulent flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chrigui, M.; Ahmadi, W.; Sadiki, A.

2010-04-15

A detailed numerical simulation of kerosene spray combustion was carried out on a partially premixed, prevaporized, three-dimensional configuration. The focus was on the flame temperature profile dependency on the length of the pre-vaporization zone. The results were analyzed and compared to experimental data. A fundamental study was performed to observe the temperature variation and flame flashback. Changes were made to the droplet diameter, kerosene flammability limits, a combustion model parameter and the location of the combustion initialization. Investigations were performed for atmospheric pressure, inlet air temperature of 90 C and a global equivalence ratio of 0.7. The simulations were carriedmore » out using the Eulerian Lagrangian procedure under a fully two-way coupling. The Bray-Moss-Libby model was adjusted to account for the partially premixed combustion. (author)« less

Addition of simultaneous heat and solute transport and variable fluid viscosity to SEAWAT

USGS Publications Warehouse

Thorne, D.; Langevin, C.D.; Sukop, M.C.

2006-01-01

SEAWAT is a finite-difference computer code designed to simulate coupled variable-density ground water flow and solute transport. This paper describes a new version of SEAWAT that adds the ability to simultaneously model energy and solute transport. This is necessary for simulating the transport of heat and salinity in coastal aquifers for example. This work extends the equation of state for fluid density to vary as a function of temperature and/or solute concentration. The program has also been modified to represent the effects of variable fluid viscosity as a function of temperature and/or concentration. The viscosity mechanism is verified against an analytical solution, and a test of temperature-dependent viscosity is provided. Finally, the classic Henry-Hilleke problem is solved with the new code. ?? 2006 Elsevier Ltd. All rights reserved.

Electro-thermal analysis of contact resistance

NASA Astrophysics Data System (ADS)

Pandey, Nitin; Jain, Ishant; Reddy, Sudhakar; Gulhane, Nitin P.

2018-05-01

Electro-Mechanical characterization over copper samples are performed at the macroscopic level to understand the dependence of electrical contact resistance and temperature on surface roughness and contact pressure. For two different surface roughness levels of samples, six levels of load are selected and varied to capture the bulk temperature rise and electrical contact resistance. Accordingly, the copper samples are modelled and analysed using COMSOLTM as a simulation package and the results are validated by the experiments. The interface temperature during simulation is obtained using Mikic-Elastic correlation and by directly entering experimental contact resistance value. The load values are varied and then reversed in a similar fashion to capture the hysteresis losses. The governing equations & assumptions underlying these models and their significance are examined & possible justification for the observed variations are discussed. Equivalent Greenwood model is also predicted by mapping the results of the experiment.

Magnetocaloric effect in Sr2CrIrO6 double perovskite: Monte Carlo simulation

NASA Astrophysics Data System (ADS)

El Rhazouani, O.; Slassi, A.; Ziat, Y.; Benyoussef, A.

2017-05-01

Monte Carlo simulation (MCS) combined with the Metropolis algorithm has been performed to study the magnetocaloric effect (MCE) in the promising double perovskite (DP) Sr2CrIrO6 that has not so far been synthetized. This paper presents the global magneto-thermodynamic behavior of Sr2CrIrO6 compound in term of MCE and discusses the behavior in comparison to other DPs. Thermal dependence of the magnetization has been investigated for different values of reduced external magnetic field. Thermal magnetic entropy and its change have been obtained. The adiabatic temperature change and the relative cooling power have been established. Through the obtained results, Sr2CrIrO6 DP could have some potential applications for magnetic refrigeration over a wide temperature range above room temperature and at large magnetic fields.

Crystalline-gel-molten phase transitions of water in calcium dipicolinate (Ca-DPA)

NASA Astrophysics Data System (ADS)

Tiwari, Subodh; Mishra, Ankit; Sheng, Chunyang; Rajak, Pankaj; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya

The heat resistance of bacterial spores directly correlates to the protoplast dehydration and presence of dipicolinic acid (DPA) and its associated metal salts at the core. Bacteria's structural integrity in moist heat conferred by high concentration of DPA and calcium DPA salts depends on the properties are additional water molecules and temperature. In our reactive MD simulations, we characterize different possible phases and the transport properties of water molecules. We observed solid-gel and gel-liquid phase transitions of the hydrated Ca-DPA system. These simulations reveal monotonically decreasing solid-gel-liquid transition temperatures with increasing cell hydration, reflecting the experimental trend of moist-heat resistance of bacterial spores. We also observed that the calcification of bacterial spores further increases the transition temperatures. This research is supported by DTRA Grant No. HDTRA1-14-1-0074.

Reynolds analogy for the Rayleigh problem at various flow modes.

PubMed

Abramov, A A; Butkovskii, A V

2016-07-01

The Reynolds analogy and the extended Reynolds analogy for the Rayleigh problem are considered. For a viscous incompressible fluid we derive the Reynolds analogy as a function of the Prandtl number and the Eckert number. We show that for any positive Eckert number, the Reynolds analogy as a function of the Prandtl number has a maximum. For a monatomic gas in the transitional flow regime, using the direct simulation Monte Carlo method, we investigate the extended Reynolds analogy, i.e., the relation between the shear stress and the energy flux transferred to the boundary surface, at different velocities and temperatures. We find that the extended Reynolds analogy for a rarefied monatomic gas flow with the temperature of the undisturbed gas equal to the surface temperature depends weakly on time and is close to 0.5. We show that at any fixed dimensionless time the extended Reynolds analogy depends on the plate velocity and temperature and undisturbed gas temperature mainly via the Eckert number. For Eckert numbers of the order of unity or less we generalize an extended Reynolds analogy. The generalized Reynolds analogy depends mainly only on dimensionless time for all considered Eckert numbers of the order of unity or less.

Age Spreads and the Temperature Dependence of Age Estimates in Upper Sco

NASA Astrophysics Data System (ADS)

Fang, Qiliang; Herczeg, Gregory J.; Rizzuto, Aaron

2017-06-01

Past estimates for the age of the Upper Sco Association are typically 11–13 Myr for intermediate-mass stars and 4–5 Myr for low-mass stars. In this study, we simulate populations of young stars to investigate whether this apparent dependence of estimated age on spectral type may be explained by the star formation history of the association. Solar and intermediate mass stars begin their pre-main sequence evolution on the Hayashi track, with fully convective interiors and cool photospheres. Intermediate-mass stars quickly heat up and transition onto the radiative Henyey track. As a consequence, for clusters in which star formation occurs on a timescale similar to that of the transition from a convective to a radiative interior, discrepancies in ages will arise when ages are calculated as a function of temperature instead of mass. Simple simulations of a cluster with constant star formation over several Myr may explain about half of the difference in inferred ages versus photospheric temperature; speculative constructions that consist of a constant star formation followed by a large supernova-driven burst could fully explain the differences, including those between F and G stars where evolutionary tracks may be more accurate. The age spreads of low-mass stars predicted from these prescriptions for star formation are consistent with the observed luminosity spread of Upper Sco. The conclusion that a lengthy star formation history will yield a temperature dependence in ages is expected from the basic physics of pre-main sequence evolution, and is qualitatively robust to the large uncertainties in pre-main sequence evolutionary models.

Temperature Dependence of Electrical Resistance of Woven Melt-Infiltrated SiCf/SiC Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Appleby, Matthew P.; Morscher, Gregory N.; Zhu, Dongming

2016-01-01

Recent studies have successfully shown the use of electrical resistance (ER)measurements to monitor room temperature damage accumulation in SiC fiber reinforced SiC matrix composites (SiCf/SiC) Ceramic Matrix Composites (CMCs). In order to determine the feasibility of resistance monitoring at elevated temperatures, the present work investigates the temperature dependent electrical response of various MI (Melt Infiltrated)-CVI (Chemical Vapor Infiltrated) SiC/SiC composites containing Hi-Nicalon Type S, Tyranno ZMI and SA reinforcing fibers. Test were conducted using a commercially available isothermal testing apparatus as well as a novel, laser-based heating approach developed to more accurately simulate thermomechanical testing of CMCs. Secondly, a post-test inspection technique is demonstrated to show the effect of high-temperature exposure on electrical properties. Analysis was performed to determine the respective contribution of the fiber and matrix to the overall composite conductivity at elevated temperatures. It was concluded that because the silicon-rich matrix material dominates the electrical response at high temperature, ER monitoring would continue to be a feasible method for monitoring stress dependent matrix cracking of melt-infiltrated SiC/SiC composites under high temperature mechanical testing conditions. Finally, the effect of thermal gradients generated during localized heating of tensile coupons on overall electrical response of the composite is determined.

Simulation of Solar Energy Use in Livelihood of Buildings

NASA Astrophysics Data System (ADS)

Lvocich, I. Ya; Preobrazhenskiy, A. P.; Choporov, O. N.

2017-11-01

Solar energy can be considered as the most technological and economical type of renewable energy. The purpose of the paper is to increase the efficiency of solar energy utilization on the basis of the mathematical simulation of the solar collector. A mathematical model of the radiant heat transfer vacuum solar collector is clarified. The model was based on the process of radiative heat transfer between glass and copper walls with the defined blackness degrees. A mathematical model of the ether phase transition point is developed. The dependence of the reservoir walls temperature change on the ambient temperature over time is obtained. The results of the paper can be useful for the development of prospective sources using solar energy.

Tuning the critical solution temperature of polymers by copolymerization

NASA Astrophysics Data System (ADS)

Schulz, Bernhard; Chudoba, Richard; Heyda, Jan; Dzubiella, Joachim

2015-12-01

We study statistical copolymerization effects on the upper critical solution temperature (CST) of generic homopolymers by means of coarse-grained Langevin dynamics computer simulations and mean-field theory. Our systematic investigation reveals that the CST can change monotonically or non-monotonically with copolymerization, as observed in experimental studies, depending on the degree of non-additivity of the monomer (A-B) cross-interactions. The simulation findings are confirmed and qualitatively explained by a combination of a two-component Flory-de Gennes model for polymer collapse and a simple thermodynamic expansion approach. Our findings provide some rationale behind the effects of copolymerization and may be helpful for tuning CST behavior of polymers in soft material design.

JPRS Report, Science & Technology Europe

DTIC Science & Technology

1988-09-08

with good temperature dependence. In the use of the 1B2B balance code, the average value of the optical power emitted by the photodiode equals one...Workers Clerical staff Total 9.7 6.6 18.8 10.3 28.8 8.4 9.4 General facilities 8.0 Table 2. MANPOWER ( Average staff in 1986) 170 180...Propulsion and High Temperatures Scientific Assistant Technical Assistant Special Assistant, Gas Turbines Modeling and Numerical Simulation in

Structure-dependent water transport across nanopores of carbon nanotubes: toward selective gating upon temperature regulation.

PubMed

Zhao, Kuiwen; Wu, Huiying

2015-04-28

Determining water structure in nanopores and its influence on water transport behaviour is of great importance for understanding and regulating the transport across nanopores. Here we report an ultrafast-slow flow transition phenomenon for water transport across nanopores of carbon nanotubes owing to the change in water structure in nanopores induced by temperature. By performing extensive molecular dynamics simulations, we show the dependence of water transport behaviours on water structures. Our results indicate that owing to the change in water structure in nanopores, water flux across nanopores with certain pore sizes decreases sharply (nearly 3 orders of magnitude) with the decreasing temperature. This phenomenon is very sensitive to the pore size. The threshold temperatures for the occurrence of the ultrafast-slow flow transition for water transport are also determined for various pore sizes. These findings suggest a novel protocol for selective gating of water and proton conduction across nanopores and temperature-controlled drug release.

Characterization of atomic spin polarization lifetime of cesium vapor cells with neon buffer gas

NASA Astrophysics Data System (ADS)

Lou, Janet W.; Cranch, Geoffrey A.

2018-02-01

The dephasing time of spin-polarized atoms in an atomic vapor cell plays an important role in determining the stability of vapor-cell clocks as well as the sensitivity of optically-pumped magnetometers. The presence of a buffer gas can extend the lifetime of these atoms. Many vapor cell systems operate at a fixed (often elevated) temperature. For ambient temperature operation with no temperature control, it is necessary to characterize the temperature dependence as well. We present a spin-polarization lifetime study of Cesium vapor cells with different buffer gas pressures, and find good agreement with expectations based on the combined effects of wall collisions, spin exchange, and spin destruction. For our (7.5 mm diameter) vapor cells, the lifetime can be increased by two orders of magnitude by introducing Ne buffer gas up to 100 Torr. Additionally, the dependence of the lifetime on temperature is measured (25 - 47 oC) and simulated for the first time to our knowledge with reasonable agreement.

Framework for analyzing hyper-viscoelastic polymers

NASA Astrophysics Data System (ADS)

Trivedi, Akash; Siviour, Clive

2017-06-01

Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and temperature dependence, including a low temperature brittle transition. Relationships between the response at various strain rates and temperatures are investigated and a framework developed to predict response at rates where experiments are unfeasible. A master curve of the storage modulus's rate dependence at a reference temperature is constructed using a DMA test of the polymer. A frequency sweep spanning two decades and a temperature range from pre-glass transition to pre-melt is used. A fractional derivative model is fitted to the experimental data, and this model's parameters are used to derive stress-strain relationships at a desired strain rate. Finite element simulations with this constitutive model are used for verification with experimental data. This material is based upon work supported by the Air Force Office of Scientific Research, Air Force Materiel Command, USAF under Award No. FA9550-15-1-0448.

Analysis on temperature dependent current mechanism of tunnel field-effect transistors

NASA Astrophysics Data System (ADS)

Lee, Junil; Kwon, Dae Woong; Kim, Hyun Woo; Kim, Jang Hyun; Park, Euyhwan; Park, Taehyung; Kim, Sihyun; Lee, Ryoongbin; Lee, Jong-Ho; Park, Byung-Gook

2016-06-01

In this paper, the total drain current (I D) of a tunnel FET (TFET) is decomposed into each current component with different origins to analyze the I D formation mechanisms of the TFET as a function of gate voltage (V GS). Transfer characteristics are firstly extracted with fabricated Silicon channel TFETs (Si TFETs) and silicon germanium channel TFETs (SiGe TFETs) at various temperatures. The subthreshold swings (SS) of both Si TFETs and SiGe TFETs get degraded and the SSs of SiGe TFETs get degraded more as temperature becomes higher. Then, all the I Ds measured at various temperatures are decomposed into each current component through technology computer aided design (TCAD) simulations with a good agreement with experimental data. As a result, it is revealed that Shockley-Read-Hall (SRH) recombination mainly contribute to the I D of a TFET before band to band tunneling (BTBT) occurs. Furthermore, the SS degradation by high temperature is explained successfully by the SRH recombination with electric field dependence.

Atomistic modeling and simulation of the role of Be and Bi in Al diffusion in U-Mo fuel

NASA Astrophysics Data System (ADS)

Hofman, G. L.; Bozzolo, G.; Mosca, H. O.; Yacout, A. M.

2011-07-01

Within the RERTR program, previous experimental and modeling studies identified Si as the alloying addition to the Al cladding responsible for inhibiting Al interdiffusion in the UMo fuel. However, difficulties with reprocessing have rendered this choice inappropriate, leading to the need to study alternative elements. In this work, we discuss the results of an atomistic modeling effort which allows for the systematic study of several possible alloying additions. Based on the behavior observed in the phase diagrams, beryllium or bismuth additions suggest themselves as possible options to replace Si. The results of temperature-dependent simulations using the Bozzolo-Ferrante-Smith (BFS) method for the energetics for varying concentrations of either element are shown, indicating that Be could have a substantial effect in stopping Al interdiffusion, while Bi does not. Details of the calculations and the dependence of the role of each alloying addition as a function of temperature and concentration (of beryllium or bismuth in Al) are shown.

Dose control for noncontact laser coagulation of tissue

NASA Astrophysics Data System (ADS)

Roggan, Andre; Albrecht, Hansjoerg; Bocher, Thomas; Rygiel, Reiner; Winter, Harald; Mueller, Gerhard J.

1995-01-01

Nd:YAG lasers emitting at 1064 nm are often used for coagulation of tissue in a non-contact mode, i.e. the treatment of verrucae, endometriosis, tumor coagulation and hemostasis. During this process an uncontrolled temperature rise of the irradiated area leads to vaporization and, finally, to a carbonization of the tissue surface. To prevent this, a dose controlled system was developed using an on-line regulation of the output laser power. The change of the backscattered intensity (remission) of the primary beam was used as a dose dependent feedback parameter. Its dependence on the temperature was determined with a double integrating sphere system and Monte-Carlo simulations. The remission of the tissue was calculated in slab geometry from diffusion theory and Monte-Carlo simulations. The laser control was realized with a PD-circuit and an A/D-converter, enabling the direct connection to the internal bus of the laser system. Preliminary studies with various tissues revealed the practicability of the system.

A 1D thermomechanical network transition constitutive model coupled with multiple structural relaxation for shape memory polymers

NASA Astrophysics Data System (ADS)

Zeng, Hao; Xie, Zhimin; Gu, Jianping; Sun, Huiyu

2018-03-01

A new thermomechanical network transition constitutive model is proposed in the study to describe the viscoelastic behavior of shape memory polymers (SMPs). Based on the microstructure of semi-crystalline SMPs, a new simplified transformation equation is proposed to describe the transform of transient networks. And the generalized fractional Maxwell model is introduced in the paper to estimate the temperature-dependent storage modulus. In addition, a neo-KAHR theory with multiple discrete relaxation processes is put forward to study the structural relaxation of the nonlinear thermal strain in cooling/heating processes. The evolution equations of the time- and temperature-dependent stress and strain response are developed. In the model, the thermodynamical and mechanical characteristics of SMPs in the typical thermomechanical cycle are described clearly and the irreversible deformation is studied in detail. Finally, the typical thermomechanical cycles are simulated using the present constitutive model, and the simulation results agree well with the experimental results.

Concurrent hyperthermia estimation schemes based on extended Kalman filtering and reduced-order modelling.

PubMed

Potocki, J K; Tharp, H S

1993-01-01

The success of treating cancerous tissue with heat depends on the temperature elevation, the amount of tissue elevated to that temperature, and the length of time that the tissue temperature is elevated. In clinical situations the temperature of most of the treated tissue volume is unknown, because only a small number of temperature sensors can be inserted into the tissue. A state space model based on a finite difference approximation of the bioheat transfer equation (BHTE) is developed for identification purposes. A full-order extended Kalman filter (EKF) is designed to estimate both the unknown blood perfusion parameters and the temperature at unmeasured locations. Two reduced-order estimators are designed as computationally less intensive alternatives to the full-order EKF. Simulation results show that the success of the estimation scheme depends strongly on the number and location of the temperature sensors. Superior results occur when a temperature sensor exists in each unknown blood perfusion zone, and the number of sensors is at least as large as the number of unknown perfusion zones. Unacceptable results occur when there are more unknown perfusion parameters than temperature sensors, or when the sensors are placed in locations that do not sample the unknown perfusion information.

State-dependent climate sensitivity in past warm climates and its implications for future climate projections

PubMed Central

Caballero, Rodrigo; Huber, Matthew

2013-01-01

Projections of future climate depend critically on refined estimates of climate sensitivity. Recent progress in temperature proxies dramatically increases the magnitude of warming reconstructed from early Paleogene greenhouse climates and demands a close examination of the forcing and feedback mechanisms that maintained this warmth and the broad dynamic range that these paleoclimate records attest to. Here, we show that several complementary resolutions to these questions are possible in the context of model simulations using modern and early Paleogene configurations. We find that (i) changes in boundary conditions representative of slow “Earth system” feedbacks play an important role in maintaining elevated early Paleogene temperatures, (ii) radiative forcing by carbon dioxide deviates significantly from pure logarithmic behavior at concentrations relevant for simulation of the early Paleogene, and (iii) fast or “Charney” climate sensitivity in this model increases sharply as the climate warms. Thus, increased forcing and increased slow and fast sensitivity can all play a substantial role in maintaining early Paleogene warmth. This poses an equifinality problem: The same climate can be maintained by a different mix of these ingredients; however, at present, the mix cannot be constrained directly from climate proxy data. The implications of strongly state-dependent fast sensitivity reach far beyond the early Paleogene. The study of past warm climates may not narrow uncertainty in future climate projections in coming centuries because fast climate sensitivity may itself be state-dependent, but proxies and models are both consistent with significant increases in fast sensitivity with increasing temperature. PMID:23918397

Numerical and Experimental Approaches Toward Understanding Lava Flow Heat Transfer

NASA Astrophysics Data System (ADS)

Rumpf, M.; Fagents, S. A.; Hamilton, C.; Crawford, I. A.

2013-12-01

We have performed numerical modeling and experimental studies to quantify the heat transfer from a lava flow into an underlying particulate substrate. This project was initially motivated by a desire to understand the transfer of heat from a lava flow into the lunar regolith. Ancient regolith deposits that have been protected by a lava flow may contain ancient solar wind, solar flare, and galactic cosmic ray products that can give insight into the history of our solar system, provided the records were not heated and destroyed by the overlying lava flow. In addition, lava-substrate interaction is an important aspect of lava fluid dynamics that requires consideration in lava emplacement models Our numerical model determines the depth to which the heat pulse will penetrate beneath a lava flow into the underlying substrate. Rigorous treatment of the temperature dependence of lava and substrate thermal conductivity and specific heat capacity, density, and latent heat release are imperative to an accurate model. Experiments were conducted to verify the numerical model. Experimental containers with interior dimensions of 20 x 20 x 25 cm were constructed from 1 inch thick calcium silicate sheeting. For initial experiments, boxes were packed with lunar regolith simulant (GSC-1) to a depth of 15 cm with thermocouples embedded at regular intervals. Basalt collected at Kilauea Volcano, HI, was melted in a gas forge and poured directly onto the simulant. Initial lava temperatures ranged from ~1200 to 1300 °C. The system was allowed to cool while internal temperatures were monitored by a thermocouple array and external temperatures were monitored by a Forward Looking Infrared (FLIR) video camera. Numerical simulations of the experiments elucidate the details of lava latent heat release and constrain the temperature-dependence of the thermal conductivity of the particulate substrate. The temperature-dependence of thermal conductivity of particulate material is not well known, especially at high temperatures. It is important to have this property well constrained as substrate thermal conductivity is the greatest influence on the rate of lava-substrate heat transfer. At Kilauea and Mauna Loa Volcanoes, Hawaii, and other volcanoes that threaten communities, lava may erupt over a variety of substrate materials including cool lava flows, volcanic tephra, soils, sand, and concrete. The composition, moisture, organic content, porosity, and grain size of the substrate dictate the thermophysical properties, thus affecting the transfer of heat from the lava flow into the substrate and flow mobility. Particulate substrate materials act as insulators, subduing the rate of heat transfer from the flow core. Therefore, lava that flows over a particulate substrate will maintain higher core temperatures over a longer period, enhancing flow mobility and increasing the duration and aerial coverage of the resulting flow. Lava flow prediction models should include substrate specification with temperature dependent material property definitions for an accurate understanding of flow hazards.

Resonance dynamical intermolecular interaction in the crystals of pure and binary mixture n-paraffins

NASA Astrophysics Data System (ADS)

Puchkovska, G. O.; Danchuk, V. D.; Makarenko, S. P.; Kravchuk, A. P.; Kotelnikova, E. N.; Filatov, S. K.

2004-12-01

In the present paper, we report temperature dependent FTIR spectra studies of Davydov splitting value for CH 2 rocking vibrations of pure crystalline n-paraffins C nH 2 n+2 ( n is the number of carbon atoms) and some isomorphically substituted binary mixtures of n-paraffins C 22H 46:C 24H 50. Temperature dependencies of Davydov splitting value have been shown to be characterized by the amount of irregularities (sharp decreasing), which corresponds to the phase transitions into the high-temperature (hexagonal) state for pure n-paraffins or different rotator crystalline states for the mixtures. Statistic and dynamic models have been proposed, which provides an adequate description of the observed effect. In the framework of these models, two different mechanisms are responsible for the temperature behavior of the vibrational mode splitting value. Besides the thermal expansion of crystals at heating, the quenching of vibrational excitons on the orientational defects of different nature takes place, accompanied with the breakage of the crystal lattice translational symmetry. The creation of such defects is resulted from the excitation of librational and rotational molecular degrees of freedom at the crystal polymorphic transitions into different rotary crystalline states. The manifestation of the resonance dynamical intermolecular interaction in the spectra of intramolecular vibrations in these crystals has been theoretically analyzed in terms of stochastic equations, taking into consideration the above mentioned phase transition. We have obtained the explicit expression for the theoretically predicted dependence of Davydov splitting value on temperature. The absorption bands, corresponding to Davydov splitting components, have been shown to approach rapidly each other at the transition to the high-temperature (hexagonal) phase. Computer simulation of such dependence has been performed for some aliphatic compounds. Good agreement between the experimental and computer simulation results has been obtained. The theoretical approach developed in the present paper for the resonance dynamical intermolecular interaction near such transitions from the three-dimensional to one-dimensional phase of crystalline n-paraffins has a general character and can be applied to the description of some specific features observed in the vibrational spectra of rotary crystals.

Temperature-dependent phenology of Plutella xylostella (Lepidoptera: Plutellidae): Simulation and visualization of current and future distributions along the Eastern Afromontane.

PubMed

Ngowi, Benignus V; Tonnang, Henri E Z; Mwangi, Evans M; Johansson, Tino; Ambale, Janet; Ndegwa, Paul N; Subramanian, Sevgan

2017-01-01

There is a scarcity of laboratory and field-based results showing the movement of the diamondback moth (DBM) Plutella xylostella (L.) across a spatial scale. We studied the population growth of the diamondback moth (DBM) Plutella xylostella (L.) under six constant temperatures, to understand and predict population changes along altitudinal gradients and under climate change scenarios. Non-linear functions were fitted to continuously model DBM development, mortality, longevity and oviposition. We compiled the best-fitted functions for each life stage to yield a phenology model, which we stochastically simulated to estimate the life table parameters. Three temperature-dependent indices (establishment, generation and activity) were derived from a logistic population growth model and then coupled to collected current (2013) and downscaled temperature data from AFRICLIM (2055) for geospatial mapping. To measure and predict the impacts of temperature change on the pest's biology, we mapped the indices along the altitudinal gradients of Mt. Kilimanjaro (Tanzania) and Taita Hills (Kenya) and assessed the differences between 2013 and 2055 climate scenarios. The optimal temperatures for development of DBM were 32.5, 33.5 and 33°C for eggs, larvae and pupae, respectively. Mortality rates increased due to extreme temperatures to 53.3, 70.0 and 52.4% for egg, larvae and pupae, respectively. The net reproduction rate reached a peak of 87.4 female offspring/female/generation at 20°C. Spatial simulations indicated that survival and establishment of DBM increased with a decrease in temperature, from low to high altitude. However, we observed a higher number of DBM generations at low altitude. The model predicted DBM population growth reduction in the low and medium altitudes by 2055. At higher altitude, it predicted an increase in the level of suitability for establishment with a decrease in the number of generations per year. If climate change occurs as per the selected scenario, DBM infestation may reduce in the selected region. The study highlights the need to validate these predictions with other interacting factors such as cropping practices, host plants and natural enemies.

Growth of nitrogen-doped graphene on copper: Multiscale simulations

NASA Astrophysics Data System (ADS)

Gaillard, P.; Schoenhalz, A. L.; Moskovkin, P.; Lucas, S.; Henrard, L.

2016-02-01

We used multiscale simulations to model the growth of nitrogen-doped graphene on a copper substrate by chemical vapour deposition (CVD). Our simulations are based on ab-initio calculations of energy barriers for surface diffusion, which are complemented by larger scale Kinetic Monte Carlo (KMC) simulations. Our results indicate that the shape of grown doped graphene flakes depends on the temperature and deposition flux they are submitted during the process, but we found no significant effect of nitrogen doping on this shape. However, we show that nitrogen atoms have a preference for pyridine-like sites compared to graphite-like sites, as observed experimentally.

User`s guide for UTCHEM-5.32m a three dimensional chemical flood simulator. Final report, September 30, 1992--December 31, 1995

DOE Office of Scientific and Technical Information (OSTI.GOV)

NONE

1996-07-01

UTCHEM is a three-dimensional chemical flooding simulator. The solution scheme is analogous to IMPES, where pressure is solved for implicitly, but concentrations rather than saturations are then solved for explicitly. Phase saturations and concentrations are then solved in a flash routine. An energy balance equation is solved explicitly for reservoir temperature. The energy balance equation includes heat flow between the reservoir and the over-and under-burden rocks. The major physical phenomena modeled in the simulator are: dispersion; dilution effects; adsorption; interfacial tension; relative permeability; capillary trapping; cation exchange; phase density; compositional phase viscosity; phase behavior (pseudoquaternary); aqueous reactions; partitioning of chemicalmore » species between oil and water; dissolution/precipitation; cation exchange reactions involving more than two cations; in-situ generation of surfactant from acidic crude oil; pH dependent adsorption; polymer properties: shear thinning viscosity; inaccessible pore volume; permeability reduction; adsorption; gel properties: viscosity; permeability reduction; adsorption; tracer properties: partitioning; adsorption; radioactive decay; reaction (ester hydrolization); temperature dependent properties: viscosity; tracer reaction; gel reactions The following options are available with UTCHEM: isothermal or non-isothermal conditions, a constant or variable time-step, constant pressure or constant rate well conditions, horizontal and vertical wells, and a radial or Cartesian geometry. Please refer to the dissertation {open_quotes}Field Scale Simulation of Chemical Flooding{close_quotes} by Naji Saad, August, 1989, for a more detailed discussion of the UTCHEM simulator and its formulation.« less

Coarse-grained simulation of molecular mechanisms of recovery in thermally activated shape-memory polymers

NASA Astrophysics Data System (ADS)

Abberton, Brendan C.; Liu, Wing Kam; Keten, Sinan

2013-12-01

Thermally actuated shape-memory polymers (SMPs) are capable of being programmed into a temporary shape and then recovering their permanent reference shape upon exposure to heat, which facilitates a phase transition that allows dramatic increase in molecular mobility. Experimental, analytical, and computational studies have established empirical relations of the thermomechanical behavior of SMPs that have been instrumental in device design. However, the underlying mechanisms of the recovery behavior and dependence on polymer microstructure remain to be fully understood for copolymer systems. This presents an opportunity for bottom-up studies through molecular modeling; however, the limited time-scales of atomistic simulations prohibit the study of key performance metrics pertaining to recovery. In order to elucidate the effects of phase fraction, recovery temperature, and deformation temperature on shape recovery, here we investigate the shape-memory behavior in a copolymer model with coarse-grained potentials using a two-phase molecular model that reproduces physical crosslinking. Our simulation protocol allows observation of upwards of 90% strain recovery in some cases, at time-scales that are on the order of the timescale of the relevant relaxation mechanism (stress relaxation in the unentangled soft-phase). Partial disintegration of the glassy phase during mechanical deformation is found to contribute to irrecoverable strain. Temperature dependence of the recovery indicates nearly full elastic recovery above the trigger temperature, which is near the glass-transition temperature of the rubbery switching matrix. We find that the trigger temperature is also directly correlated with the deformation temperature, indicating that deformation temperature influences the recovery temperatures required to obtain a given amount of shape recovery, until the plateau regions overlap above the transition region. Increasing the fraction of glassy phase results in higher strain recovery at low to intermediate temperatures, a widening of the transition region, and an eventual crossover at high temperatures. Our results corroborate experimental findings on shape-memory behavior and provide new insight into factors governing deformation recovery that can be leveraged in biomaterials design. The established computational methodology can be extended in straightforward ways to investigate the effects of monomer chemistry, low-molecular-weight solvents, physical and chemical crosslinking, different phase-separation morphologies, and more complicated mechanical deformation toward predictive modeling capabilities for stimuli-responsive polymers.

Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model

NASA Astrophysics Data System (ADS)

Kurth, Stefan; Stefanucci, Gianluca

2018-06-01

We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction using a fictitious noninteracting junction subject to an effective gate and bias potential. In this work we extend i-DFT to the time domain for the single-impurity Anderson model. By a reverse engineering procedure we extract the exchange-correlation (xc) potential and xc bias at temperatures above the Kondo temperature T K. The derivation is based on a generalization of a recent paper by Dittmann et al. [N. Dittmann et al., Phys. Rev. Lett. 120, 157701 (2018)]. Interestingly the time-dependent (TD) i-DFT potentials depend on the system's history only through the first time-derivative of the density. We perform numerical simulations of the early transient current and investigate the role of the history dependence. We also empirically extend the history-dependent TD i-DFT potentials to temperatures below T K. For this purpose we use a recently proposed parametrization of the i-DFT potentials which yields highly accurate results in the steady state.

Tensile strength and failure mechanisms of tantalum at extreme strain rates

NASA Astrophysics Data System (ADS)

Hahn, Eric; Fensin, Saryu; Germann, Timothy; Meyers, Marc

Non-equilibrium molecular dynamics simulations are used to probe the tensile response of monocrystalline, bicrystalline, and nanocrystalline tantalum over six orders of magnitude of strain rate. Our analysis of the strain rate dependence of strength is extended to over nine orders of magnitude by bridging the present simulations to recent laser-driven shock experiments. Tensile strength shows a power-law dependence with strain rate over this wide range, with different relationships depending on the initial microstructure and active deformation mechanism. At high strain rates, multiple spall events occur independently and continue to occur until communication occurs by means of relaxation waves. Temperature plays a significant role in the reduction of spall strength as the initial shock required to achieve such large strain rates also contributes to temperature rise, through pressure-volume work as well as visco-plastic heating, which leads to softening and sometimes melting upon release. At ultra-high strain rates, those approaching or exceeding the atomic vibrational frequency, spall strength saturates at the ultimate cohesive strength of the material. UC Research Laboratories Grant (09-LR-06-118456-MEYM); Department of Energy NNSA/SSAP (DE-NA0002080); DOE ASCR Exascale Co-design Center for Materials in Extreme Environments.

Spin Solid versus Magnetic Charge Ordered State in Artificial Honeycomb Lattice of Connected Elements

PubMed Central

Glavic, Artur; Summers, Brock; Dahal, Ashutosh; Kline, Joseph; Van Herck, Walter; Sukhov, Alexander; Ernst, Arthur

2018-01-01

Abstract The nature of magnetic correlation at low temperature in two‐dimensional artificial magnetic honeycomb lattice is a strongly debated issue. While theoretical researches suggest that the system will develop a novel zero entropy spin solid state as T → 0 K, a confirmation to this effect in artificial honeycomb lattice of connected elements is lacking. This study reports on the investigation of magnetic correlation in newly designed artificial permalloy honeycomb lattice of ultrasmall elements, with a typical length of ≈12 nm, using neutron scattering measurements and temperature‐dependent micromagnetic simulations. Numerical modeling of the polarized neutron reflectometry data elucidates the temperature‐dependent evolution of spin correlation in this system. As temperature reduces to ≈7 K, the system tends to develop novel spin solid state, manifested by the alternating distribution of magnetic vortex loops of opposite chiralities. Experimental results are complemented by temperature‐dependent micromagnetic simulations that confirm the dominance of spin solid state over local magnetic charge ordered state in the artificial honeycomb lattice with connected elements. These results enable a direct investigation of novel spin solid correlation in the connected honeycomb geometry of 2D artificial structure. PMID:29721429

Extending atomistic scale chemistry to mesoscale model of condensed-phase deflagration

NASA Astrophysics Data System (ADS)

Joshi, Kaushik; Chaudhuri, Santanu

2017-01-01

Predictive simulations connecting chemistry that follow the shock or thermal initiation of energetic materials to subsequent deflagration or detonation events is currently outside the realm of possibilities. Molecular dynamics and first-principles based dynamics have made progress in understanding reactions in picosecond to nanosecond time scale. Results from thermal ignition of different phases of RDX show a complex reaction network and emergence of a deterministic behavior for critical temperature before ignition and hot spot growth rates. The kinetics observed is dependent on the hot spot temperature, system size and thermal conductivity. For cases where ignition is observed, the incubation period is dominated by intermolecular and intramolecular hydrogen transfer reactions. The gradual temperature and pressure increase in the incubation period is accompanied by accumulation of heavier polyradicals. The challenge of connecting such chemistry in mesoscale simulations remain in reducing the complexity of chemistry. The hot spot growth kinetics in RDX grains and interfaces is an important challenge for reactive simulations aiming to fill in the gaps in our knowledge in the nanoseconds to microseconds time scale. The results discussed indicate that the mesoscale chemistry may include large polyradical molecules in dense reactive mix reaching an instability point at certain temperatures and pressures.

Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation.

PubMed

Tang, Ping-Han; Wu, Ten-Ming; Yen, Tsung-Wen; Lai, S K; Hsu, P J

2011-09-07

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I(j) which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) exhibit features that may be used to deduce T(m), which turns out to agree very well with those inferred from the power spectral density and specific heat. © 2011 American Institute of Physics

Computational study of the heat transfer of an avian egg in a tray.

PubMed

Eren Ozcan, S; Andriessens, S; Berckmans, D

2010-04-01

The development of an embryo in an avian egg depends largely on its temperature. The embryo temperature is affected by its environment and the heat produced by the egg. In this paper, eggshell temperature and the heat transfer characteristics from one egg in a tray toward its environment are studied by means of computational fluid dynamics (CFD). Computational fluid dynamics simulations have the advantage of providing extensive 3-dimensional information on velocity and eggshell temperature distribution around an egg that otherwise is not possible to obtain by experiments. However, CFD results need to be validated against experimental data. The objectives were (1) to find out whether CFD can successfully simulate eggshell temperature from one egg in a tray by comparing to previously conducted experiments, (2) to visualize air flow and air temperature distribution around the egg in a detailed way, and (3) to perform sensitivity analysis on several variables affecting heat transfer. To this end, a CFD model was validated using 2 sets of temperature measurements yielding an effective model. From these simulations, it can be concluded that CFD can effectively be used to analyze heat transfer characteristics and eggshell temperature distribution around an egg. In addition, air flow and temperature distribution around the egg are visualized. It has been observed that temperature differences up to 2.6 degrees C are possible at high heat production (285 mW) and horizontal low flow rates (0.5 m/s). Sensitivity analysis indicates that average eggshell temperature is mainly affected by the inlet air velocity and temperature, flow direction, and the metabolic heat of the embryo and less by the thermal conductivity and emissivity of the egg and thermal emissivity of the tray.

Temperature dependence of carrier transport and resistance switching in Pt/SrTi1-xNbxO3 Schottky junctions

NASA Astrophysics Data System (ADS)

Li, Jianyong; Ohashi, Naoki; Okushi, Hideyo; Haneda, Hajime

2011-03-01

We investigated the temperature dependence of carrier transport and resistance switching of Pt/SrTi1-xNbxO3 Schottky junctions in the temperature range 80-400 K by measuring the current-voltage (I-V) characteristics and the frequency dependence of the capacitance-voltage (C-V) characteristics. The I-V curves displayed a high degree of hysteresis, known as the colossal electroresistance (CER) effect, and their temperature dependence showed an anomalous behavior, i.e., the magnitude of the hysteresis increased with decreasing T. The experimental results were analyzed by taking into account the temperature and electric-field dependence of the relative permittivity of SrTi1-xNbxO3 as well as the inhomogeneity of the Schottky barrier height (SBH) (a model in which two parallel current paths coexist in the Schottky barrier). It was confirmed that the observed I-V and C-V curves were well simulated by this model, thus indicating that the CER effects originated in the field emission current through different SBHs and at different locations of the Schottky junctions. Based on these results, we explain the mechanism of the CER effect qualitatively in terms of this model. For this purpose, we take into account the pinched-off effect caused by the small-scale inhomogeneity of SBH and the existence of deep levels as a result of defects and unintentional impurities in the depletion layer of the Pt/SrTi1-xNbxO3 Schottky junctions.

A thermodynamic approach to model the caloric properties of semicrystalline polymers

NASA Astrophysics Data System (ADS)

Lion, Alexander; Johlitz, Michael

2016-05-01

It is well known that the crystallisation and melting behaviour of semicrystalline polymers depends in a pronounced manner on the temperature history. If the polymer is in the liquid state above the melting point, and the temperature is reduced to a level below the glass transition, the final degree of crystallinity, the amount of the rigid amorphous phase and the configurational state of the mobile amorphous phase strongly depend on the cooling rate. If the temperature is increased afterwards, the extents of cold crystallisation and melting are functions of the heating rate. Since crystalline and amorphous phases exhibit different densities, the specific volume depends also on the temperature history. In this article, a thermodynamically based phenomenological approach is developed which allows for the constitutive representation of these phenomena in the time domain. The degree of crystallinity and the configuration of the amorphous phase are represented by two internal state variables whose evolution equations are formulated under consideration of the second law of thermodynamics. The model for the specific Gibbs free energy takes the chemical potentials of the different phases and the mixture entropy into account. For simplification, it is assumed that the amount of the rigid amorphous phase is proportional to the degree of crystallinity. An essential outcome of the model is an equation in closed form for the equilibrium degree of crystallinity in dependence on pressure and temperature. Numerical simulations demonstrate that the process dependences of crystallisation and melting under consideration of the glass transition are represented.

Modeling white sturgeon movement in a reservoir: The effect of water quality and sturgeon density

USGS Publications Warehouse

Sullivan, A.B.; Jager, H.I.; Myers, R.

2003-01-01

We developed a movement model to examine the distribution and survival of white sturgeon (Acipenser transmontanus) in a reservoir subject to large spatial and temporal variation in dissolved oxygen and temperature. Temperature and dissolved oxygen were simulated by a CE-QUAL-W2 model of Brownlee Reservoir, Idaho for a typical wet, normal, and dry hydrologic year. We compared current water quality conditions to scenarios with reduced nutrient inputs to the reservoir. White sturgeon habitat quality was modeled as a function of temperature, dissolved oxygen and, in some cases, suitability for foraging and depth. We assigned a quality index to each cell along the bottom of the reservoir. The model simulated two aspects of daily movement. Advective movement simulated the tendency for animals to move toward areas with high habitat quality, and diffusion simulated density dependent movement away from areas with high sturgeon density in areas with non-lethal habitat conditions. Mortality resulted when sturgeon were unable to leave areas with lethal temperature or dissolved oxygen conditions. Water quality was highest in winter and early spring and lowest in mid to late summer. Limiting nutrient inputs reduced the area of Brownlee Reservoir with lethal conditions for sturgeon and raised the average habitat suitability throughout the reservoir. Without movement, simulated white sturgeon survival ranged between 45 and 89%. Allowing movement raised the predicted survival of sturgeon under all conditions to above 90% as sturgeon avoided areas with low habitat quality. ?? 2003 Elsevier B.V. All rights reserved.

Temperature dependence of the structural relaxation time in equilibrium below the nominal T(g): results from freestanding polymer films.

PubMed

Ngai, K L; Capaccioli, Simone; Paluch, Marian; Prevosto, Daniele

2014-05-22

When the thickness is reduced to nanometer scale, freestanding high molecular weight polymer thin films undergo large reduction of degree of cooperativity and coupling parameter n in the Coupling Model (CM). The finite-size effect together with the surfaces with high mobility make the α-relaxation time of the polymer in nanoconfinement, τ(α)(nano)(T), much shorter than τ(α)(bulk)(T) in the bulk. The consequence is avoidance of vitrification at and below the bulk glass transition temperature, T(g)(bulk), on cooling, and the freestanding polymer thin film remains at thermodynamic equilibrium at temperatures below T(g)(bulk). Molecular dynamics simulations have shown that the specific volume of the freestanding film is the same as the bulk glass-former at equilibrium at the same temperatures. Extreme nanoconfinement renders total or almost total removal of cooperativity of the α-relaxation, and τ(α)(nano)(T) becomes the same or almost the same as the JG β-relaxation time τ(β)(bulk)(T) of the bulk glass-former at equilibrium and at temperatures below T(g)(bulk). Taking advantage of being able to obtain τ(β)(bulk)(T) at equilibrium density below T(g)(bulk) by extreme nanoconfinement of the freestanding films, and using the CM relation between τ(α)(bulk)(T) and τ(β)(bulk)(T), we conclude that the Vogel-Fulcher-Tammann-Hesse (VFTH) dependence of τ(α)(bulk)(T) cannot hold for glass-formers in equilibrium at temperatures significantly below T(g)(bulk). In addition, τ(α)(bulk)(T) does not diverge at the Vogel temperature, T₀, as suggested by the VFTH-dependence and predicted by some theories of glass transition. Instead, τ(α)(bulk)(T) of the glass-former at equilibrium has a much weaker temperature dependence than the VFTH-dependence at temperature below T(g)(bulk) and even below T₀. This conclusion from our analysis is consistent with the temperature dependence of τ(α)(bulk)(T) found experimentally in polymers aged long enough time to attain the equilibrium state at various temperatures below T(g)(bulk).

Influence of ecohydrologic feedbacks from simulated crop growth on integrated regional hydrologic simulations under climate scenarios

NASA Astrophysics Data System (ADS)

van Walsum, P. E. V.; Supit, I.

2012-06-01

Hydrologic climate change modelling is hampered by climate-dependent model parameterizations. To reduce this dependency, we extended the regional hydrologic modelling framework SIMGRO to host a two-way coupling between the soil moisture model MetaSWAP and the crop growth simulation model WOFOST, accounting for ecohydrologic feedbacks in terms of radiation fraction that reaches the soil, crop coefficient, interception fraction of rainfall, interception storage capacity, and root zone depth. Except for the last, these feedbacks are dependent on the leaf area index (LAI). The influence of regional groundwater on crop growth is included via a coupling to MODFLOW. Two versions of the MetaSWAP-WOFOST coupling were set up: one with exogenous vegetation parameters, the "static" model, and one with endogenous crop growth simulation, the "dynamic" model. Parameterization of the static and dynamic models ensured that for the current climate the simulated long-term averages of actual evapotranspiration are the same for both models. Simulations were made for two climate scenarios and two crops: grass and potato. In the dynamic model, higher temperatures in a warm year under the current climate resulted in accelerated crop development, and in the case of potato a shorter growing season, thus partly avoiding the late summer heat. The static model has a higher potential transpiration; depending on the available soil moisture, this translates to a higher actual transpiration. This difference between static and dynamic models is enlarged by climate change in combination with higher CO2 concentrations. Including the dynamic crop simulation gives for potato (and other annual arable land crops) systematically higher effects on the predicted recharge change due to climate change. Crop yields from soils with poor water retention capacities strongly depend on capillary rise if moisture supply from other sources is limited. Thus, including a crop simulation model in an integrated hydrologic simulation provides a valuable addition for hydrologic modelling as well as for crop modelling.

The Evolution of Gas Giant Entropy During Formation by Runaway Accretion

NASA Astrophysics Data System (ADS)

Berardo, David; Cumming, Andrew; Marleau, Gabriel-Dominique

2017-01-01

We calculate the evolution of gas giant planets during the runaway gas accretion phase of formation, to understand how the luminosity of young giant planets depends on the accretion conditions. We construct steady-state envelope models, and run time-dependent simulations of accreting planets with the code Modules for Experiments in Stellar Astrophysics. We show that the evolution of the internal entropy depends on the contrast between the internal adiabat and the entropy of the accreted material, parametrized by the shock temperature T 0 and pressure P 0. At low temperatures ({T}0≲ 300-1000 {{K}}, depending on model parameters), the accreted material has a lower entropy than the interior. The convection zone extends to the surface and can drive a high luminosity, leading to rapid cooling and cold starts. For higher temperatures, the accreted material has a higher entropy than the interior, giving a radiative zone that stalls cooling. For {T}0≳ 2000 {{K}}, the surface-interior entropy contrast cannot be accommodated by the radiative envelope, and the accreted matter accumulates with high entropy, forming a hot start. The final state of the planet depends on the shock temperature, accretion rate, and starting entropy at the onset of runaway accretion. Cold starts with L≲ 5× {10}-6 {L}⊙ require low accretion rates and starting entropy, and the temperature of the accreting material needs to be maintained close to the nebula temperature. If instead the temperature is near the value required to radiate the accretion luminosity, 4π {R}2σ {T}04˜ ({GM}\\dot{M}/R), as suggested by previous work on radiative shocks in the context of star formation, gas giant planets form in a hot start with L˜ {10}-4 {L}⊙ .

Antiferromagnetic Interlayer Exchange Coupling in All-Semiconducting EuS/PbS/EuS Trilayers

NASA Technical Reports Server (NTRS)

Smits, C. J. P.; Filip, A. T.; Swagten, H. J. M.; Koopmans, B.; deJonge, W. J. M.; Chernyshova, M.; Kowalczyk, L.; Grasza, K.; Szczerbakow, A.; Story, T.

2003-01-01

A comprehensive experimental study on the antiferromagnetic interlayer exchange coupling in high quality epitaxial all-semiconducting EuSPbSEuS trilayers is reported. The influence of substrates, the thickness of the non-magnetic PbS spacer layer, and of temperature, was investigated by means of SQUID magnetometry. In trilayers with a PbS thickness between 4 and 12 deg A the low temperature hysteresis loops showed the signature of antiferromagnetic coupling. The value of the interlayer exchange coupling energy was determined by simulating the data with a modified Stoner model, including Zeeman, anisotropy, and exchange coupling energies. An important observation was of a strong dependence of the interlayer exchange coupling energy on temperature, consistent with a power law dependence of the exchange coupling constant on the saturation magnetization of the EuS layers. While no theoretical description is readily available, we conjecture that the observed behavior is due to a dependence of the interlayer exchange coupling energy on the exchange splitting of the EuS conduction band.

Analysis of different forward current-voltage behaviours of Al implanted 4H-SiC vertical p-i-n diodes

NASA Astrophysics Data System (ADS)

Megherbi, M. L.; Pezzimenti, F.; Dehimi, L.; Rao, S.; Della Corte, F. G.

2015-07-01

In this work different experimental current-voltage behaviours of several Al implanted 4H-SiC p-i-n diodes are investigated by means of numerical simulations in a wide range of currents and temperatures. Some devices for which recombination and tunneling are the dominant current processes at all biases are classified as "leaky" diodes. The well behaved diodes, instead, show good rectifying characteristics with a current conduction due to tunneling below 1.7 V, recombination between 1.7 V and 2.5 V, and diffusion processes above 2.5 V. At higher current regimes, a series resistance in excess of 1 mΩ cm2 becomes the main current limiting factor. Depending on the relative weight between the contact resistances and the internal diode resistance, different temperature dependencies of the current are obtained. A good agreement between numerical and measured data is achieved employing temperature-dependent carrier lifetime and mobility as fitting parameters.

The effects of self-interstitial clusters on cascade defect evolution beyond the primary damage state

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heinisch, H.L.

1997-04-01

The intracascade evolution of the defect distributions of cascades in copper is investigated using stochastic annealing simulations applied to cascades generated with molecular dynamics (MD). The temperature and energy dependencies of annihilation, clustering and free defect production are determined for individual cascades. The annealing simulation results illustrate the strong influence on intracascade evolution of the defect configuration existing in the primary damage state. Another factor significantly affecting the evolution of the defect distribution is the rapid one-dimensional diffusion of small, glissile interstitial loops produced directly in cascades. This phenomenon introduces a cascade energy dependence of defect evolution that is apparentmore » only beyond the primary damage state, amplifying the need for further study of the annealing phase of cascade evolution and for performing many more MD cascade simulations at higher energies.« less

Effect of pairwise additivity on finite-temperature behavior of classical ideal gas

NASA Astrophysics Data System (ADS)

Shekaari, Ashkan; Jafari, Mahmoud

2018-05-01

Finite-temperature molecular dynamics simulations have been applied to inquire into the effect of pairwise additivity on the behavior of classical ideal gas within the temperature range of T = 250-4000 K via applying a variety of pair potentials and then examining the temperature dependence of a number of thermodynamical properties. Examining the compressibility factor reveals the most deviation from ideal-gas behavior for the Lennard-Jones system mainly due to the presence of both the attractive and repulsive terms. The systems with either attractive or repulsive intermolecular potentials are found to present no resemblance to real gases, but the most similarity to the ideal one as temperature rises.

Temperature, ordering, and equilibrium with time-dependent confining forces

PubMed Central

Schiffer, J. P.; Drewsen, M.; Hangst, J. S.; Hornekær, L.

2000-01-01

The concepts of temperature and equilibrium are not well defined in systems of particles with time-varying external forces. An example is a radio frequency ion trap, with the ions laser cooled into an ordered solid, characteristic of sub-mK temperatures, whereas the kinetic energies associated with the fast coherent motion in the trap are up to 7 orders of magnitude higher. Simulations with 1,000 ions reach equilibrium between the degrees of freedom when only aperiodic displacements (secular motion) are considered. The coupling of the periodic driven motion associated with the confinement to the nonperiodic random motion of the ions is very small at low temperatures and increases quadratically with temperature. PMID:10995471

Prompt merger collapse and the maximum mass of neutron stars.

PubMed

Bauswein, A; Baumgarte, T W; Janka, H-T

2013-09-27

We perform hydrodynamical simulations of neutron-star mergers for a large sample of temperature-dependent nuclear equations of state and determine the threshold mass above which the merger remnant promptly collapses to form a black hole. We find that, depending on the equation of state, the threshold mass is larger than the maximum mass of a nonrotating star in isolation by between 30 and 70 percent. Our simulations also show that the ratio between the threshold mass and maximum mass is tightly correlated with the compactness of the nonrotating maximum-mass configuration. We speculate on how this relation can be used to derive constraints on neutron-star properties from future observations.

Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw; National Applied Research Laboratories, Taipei 10622, Taiwan, ROC; Wu, Chun-Hung

2011-07-10

Nose-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momenta based on the ideal gas law. However, when used in a tightly bound system such as solids, the method may suffer from deriving a lower system temperature and potentially inducing early breaking of atomic bonds at relatively high temperature due to the neglect of the effect of the potential energy of atoms based on solid state physics. Inmore » this paper, a modified NH thermostat method is proposed for solid system. The method takes into account the contribution of phonons by virtue of the vibrational energy of lattice and the zero-point energy, derived based on the Debye theory. Proof of the equivalence of the method and the canonical ensemble is first made. The modified NH thermostat is tested on different gold nanocrystals to characterize their melting point and constant volume specific heat, and also their size and temperature dependence. Results show that the modified NH method can give much more comparable results to both the literature experimental and theoretical data than the standard NH. Most importantly, the present model is the only one, among the six thermostat algorithms under comparison, that can accurately reproduce the experimental data and also the T{sup 3}-law at temperature below the Debye temperature, where the specific heat of a solid at constant volume is proportional to the cube of temperature.« less

2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration

NASA Astrophysics Data System (ADS)

Hakobyan, Davit; Heuer, Andreas

2017-02-01

Based on all-atom Molecular Dynamics (MD) simulations of a lipid bilayer we present a systematic mapping on a 2D lattice model. Keeping the lipid type and the chain order parameter as key variables we derive a free energy functional, containing the enthalpic interaction of adjacent lipids as well as the tail entropy. The functional form of both functions is explicitly determined for saturated and polyunsaturated lipids. By studying the lattice model via Monte Carlo simulations it is possible to reproduce the temperature dependence of the distribution of order parameters of the pure lipids, including the prediction of the gel transition. Furthermore, application to a mixture of saturated and polyunsaturated lipids yields the correct phase separation behavior at lower temperatures with a simulation time reduced by approximately 7 orders of magnitude as compared to the corresponding MD simulations. Even the time-dependence of the de-mixing is reproduced on a semi-quantitative level. Due to the generality of the approach we envisage a large number of further applications, ranging from modeling larger sets of lipids, sterols, and solvent proteins to predicting nucleation barriers for the melting of lipids. Particularly, from the properties of the 2D lattice model one can directly read off the enthalpy and entropy change of the 1,2-dipalmitoyl-sn-glycero-3-phosphocholine gel-to-liquid transition in excellent agreement with experimental and MD results.

Interpreting remanence isotherms: a Preisach-based study

NASA Astrophysics Data System (ADS)

Roshko, R. M.; Viddal, C.

2004-07-01

Numerical simulations of the field dependence of the isothermal remanent moment (IRM) and the thermoremanent moment (TRM) are presented, based on a Preisach formalism which decomposes the free energy landscape into an ensemble of thermally activated, temperature dependent, double well subsystems, each characterized by a dissipation field H d and a bias field H s . The simulations show that the TRM approaches saturation much more rapidly than the corresponding IRM and that, as a consequence, the characteristics of the IRM are determined primarily by the distribution of dissipation fields, as defined by the mean field bar {H}_d (T) and the dispersion σ_d (T), while the characteristics of the TRM are determined primarily by a mixture of the mean dissipation field bar {H}_d (T) and the dispersion of bias fields σ_s (T). The simulations also identify a regime bar {H}_d ≫σ_s , where the influence of bar {H}_d (T) on the TRM is negligible, and hence where the TRM and the IRM provide essentially independent scans of the Preisach distribution along the two orthogonal H s and H d directions, respectively. The systematics established by the model simulations are exploited to analyze TRM and IRM data from a mixed ferromagnetic perovskite Ca0.4Sr0.6RuO3, and to reconstruct the distribution of characteristic fields H d and H s , and its variation with temperature.

Impact Crater Morphology and the Structure of Europa's Ice Shell

NASA Astrophysics Data System (ADS)

Silber, Elizabeth A.; Johnson, Brandon C.

2017-12-01

We performed numerical simulations of impact crater formation on Europa to infer the thickness and structure of its ice shell. The simulations were performed using iSALE to test both the conductive ice shell over ocean and the conductive lid over warm convective ice scenarios for a variety of conditions. The modeled crater depth-diameter is strongly dependent on the thermal gradient and temperature of the warm convective ice. Our results indicate that both a fully conductive (thin) shell and a conductive-convective (thick) shell can reproduce the observed crater depth-diameter and morphologies. For the conductive ice shell over ocean, the best fit is an approximately 8 km thick conductive ice shell. Depending on the temperature (255-265 K) and therefore strength of warm convective ice, the thickness of the conductive ice lid is estimated at 5-7 km. If central features within the crater, such as pits and domes, form during crater collapse, our simulations are in better agreement with the fully conductive shell (thin shell). If central features form well after the impact, however, our simulations suggest that a conductive-convective shell (thick shell) is more likely. Although our study does not provide a firm conclusion regarding the thickness of Europa's ice shell, our work indicates that Valhalla class multiring basins on Europa may provide robust constraints on the thickness of Europa's ice shell.

Effect of temperature- and frequency-dependent dynamic properties of rail pads on high-speed vehicle-track coupled vibrations

NASA Astrophysics Data System (ADS)

Wei, Kai; Wang, Feng; Wang, Ping; Liu, Zi-xuan; Zhang, Pan

2017-03-01

The soft under baseplate pad of WJ-8 rail fastener frequently used in China's high-speed railways was taken as the study subject, and a laboratory test was performed to measure its temperature and frequency-dependent dynamic performance at 0.3 Hz and at -60°C to 20°C with intervals of 2.5°C. Its higher frequency-dependent results at different temperatures were then further predicted based on the time-temperature superposition (TTS) and Williams-Landel-Ferry (WLF) formula. The fractional derivative Kelvin-Voigt (FDKV) model was used to represent the temperature- and frequency-dependent dynamic properties of the tested rail pad. By means of the FDKV model for rail pads and vehicle-track coupled dynamic theory, high-speed vehicle-track coupled vibrations due to temperature- and frequency-dependent dynamic properties of rail pads was investigated. Finally, further combining with the measured frequency-dependent dynamic performance of vehicle's rubber primary suspension, the high-speed vehicle-track coupled vibration responses were discussed. It is found that the storage stiffness and loss factor of the tested rail pad are sensitive to low temperatures or high frequencies. The proposed FDKV model for the frequency-dependent storage stiffness and loss factors of the tested rail pad can basically meet the fitting precision, especially at ordinary temperatures. The numerical simulation results indicate that the vertical vibration levels of high-speed vehicle-track coupled systems calculated with the FDKV model for rail pads in time domain are higher than those calculated with the ordinary Kelvin-Voigt (KV) model for rail pads. Additionally, the temperature- and frequency-dependent dynamic properties of the tested rail pads would alter the vertical vibration acceleration levels (VALs) of the car body and bogie in 1/3 octave frequencies above 31.5 Hz, especially enlarge the vertical VALs of the wheel set and rail in 1/3 octave frequencies of 31.5-100 Hz and above 315 Hz, which are the dominant frequencies of ground vibration acceleration and rolling noise (or bridge noise) caused by high-speed railways respectively. Since the fractional derivative value of the adopted rubber primary suspension, unlike the tested rail pad, is very close to 1, its frequency-dependent dynamic performance has little effect on high-speed vehicle-track coupled vibration responses.

Shape of isolated domains in lithium tantalate single crystals at elevated temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shur, V. Ya., E-mail: vladimir.shur@usu.ru; Akhmatkhanov, A. R.; Baturin, I. S.

2013-12-09

The shape of isolated domains has been investigated in congruent lithium tantalate (CLT) single crystals at elevated temperatures and analyzed in terms of kinetic approach. The obtained temperature dependence of the growing domain shape in CLT including circular shape at temperatures above 190 °C has been attributed to increase of relative input of isotropic ionic conductivity. The observed nonstop wall motion and independent domain growth after merging in CLT as opposed to stoichiometric lithium tantalate have been attributed to difference in wall orientation. The computer simulation has confirmed applicability of the kinetic approach to the domain shape explanation.

Strong light illumination on gain-switched semiconductor lasers helps the eavesdropper in practical quantum key distribution systems

NASA Astrophysics Data System (ADS)

Fei, Yang-yang; Meng, Xiang-dong; Gao, Ming; Yang, Yi; Wang, Hong; Ma, Zhi

2018-07-01

The temperature of the semiconductor diode increases under strong light illumination whether thermoelectric cooler is installed or not, which changes the output wavelength of the laser (Lee et al., 2017). However, other characteristics also vary as temperature increases. These variations may help the eavesdropper in practical quantum key distribution systems. We study the effects of temperature increase on gain-switched semiconductor lasers by simulating temperature dependent rate equations. The results show that temperature increase may cause large intensity fluctuation, decrease the output intensity and lead the signal state and decoy state distinguishable. We also propose a modified photon number splitting attack by exploiting the effects of temperature increase. Countermeasures are also proposed.