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

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.

An equivalent method of mixed dielectric constant in passive microwave/millimeter radiometric measurement

NASA Astrophysics Data System (ADS)

Su, Jinlong; Tian, Yan; Hu, Fei; Gui, Liangqi; Cheng, Yayun; Peng, Xiaohui

2017-10-01

Dielectric constant is an important role to describe the properties of matter. This paper proposes This paper proposes the concept of mixed dielectric constant(MDC) in passive microwave radiometric measurement. In addition, a MDC inversion method is come up, Ratio of Angle-Polarization Difference(RAPD) is utilized in this method. The MDC of several materials are investigated using RAPD. Brightness temperatures(TBs) which calculated by MDC and original dielectric constant are compared. Random errors are added to the simulation to test the robustness of the algorithm. Keywords: Passive detection, microwave/millimeter, radiometric measurement, ratio of angle-polarization difference (RAPD), mixed dielectric constant (MDC), brightness temperatures, remote sensing, target recognition.

Robust three-body water simulation model

NASA Astrophysics Data System (ADS)

Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L.

2011-05-01

The most common potentials used in classical simulations of liquid water assume a pairwise additive form. Although these models have been very successful in reproducing many properties of liquid water at ambient conditions, none is able to describe accurately water throughout its complicated phase diagram. The primary reason for this is the neglect of many-body interactions. To this end, a simulation model with explicit three-body interactions was introduced recently [R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008), 10.1021/jp8009468]. This model was parameterized to fit the experimental O-O radial distribution function and diffusion constant. Herein we reparameterize the model, fitting to a wider range of experimental properties (diffusion constant, rotational correlation time, density for the liquid, liquid/vapor surface tension, melting point, and the ice Ih density). The robustness of the model is then verified by comparing simulation to experiment for a number of other quantities (enthalpy of vaporization, dielectric constant, Debye relaxation time, temperature of maximum density, and the temperature-dependent second and third virial coefficients), with good agreement.

Automatic control of finite element models for temperature-controlled radiofrequency ablation.

PubMed

Haemmerich, Dieter; Webster, John G

2005-07-14

The finite element method (FEM) has been used to simulate cardiac and hepatic radiofrequency (RF) ablation. The FEM allows modeling of complex geometries that cannot be solved by analytical methods or finite difference models. In both hepatic and cardiac RF ablation a common control mode is temperature-controlled mode. Commercial FEM packages don't support automating temperature control. Most researchers manually control the applied power by trial and error to keep the tip temperature of the electrodes constant. We implemented a PI controller in a control program written in C++. The program checks the tip temperature after each step and controls the applied voltage to keep temperature constant. We created a closed loop system consisting of a FEM model and the software controlling the applied voltage. The control parameters for the controller were optimized using a closed loop system simulation. We present results of a temperature controlled 3-D FEM model of a RITA model 30 electrode. The control software effectively controlled applied voltage in the FEM model to obtain, and keep electrodes at target temperature of 100 degrees C. The closed loop system simulation output closely correlated with the FEM model, and allowed us to optimize control parameters. The closed loop control of the FEM model allowed us to implement temperature controlled RF ablation with minimal user input.

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.

Design of modular control system for grain dryers

NASA Astrophysics Data System (ADS)

He, Gaoqing; Liu, Yanhua; Zu, Yuan

In order to effectively control the temperature of grain drying bin, grain ,air outlet as well as the grain moisture, it designed the control system of 5HCY-35 which is based on MCU to adapt to all grains drying conditions, high drying efficiency, long life usage and less manually. The system includes: the control module of the constant temperature and the temperature difference control in drying bin, the constant temperature control of heating furnace, on-line testing of moisture, variety of grain-circulation speed control and human-computer interaction interface. Spatial curve simulation, which takes moisture as control objectives, controls the constant temperature and the temperature difference in drying bin according to preset parameter by the user or a list to reduce the grains explosive to ensure the seed germination percentage. The system can realize the intelligent control of high efficiency and various drying, the good scalability and the high quality.

Anisotropic Effects on Constitutive Model Parameters of Aluminum Alloys

DTIC Science & Technology

2012-01-01

constants are required input to computer codes (LS-DYNA, DYNA3D or SPH ) to accurately simulate fragment impact on structural components made of high...different temperatures. These model constants are required input to computer codes (LS-DYNA, DYNA3D or SPH ) to accurately simulate fragment impact on...ADDRESS(ES) Naval Surface Warfare Center,4104Evans Way Suite 102,Indian Head,MD,20640 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING

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.

Atomistic simulation of flow-induced crystallization at constant temperature

NASA Astrophysics Data System (ADS)

Baig, C.; Edwards, B. J.

2010-02-01

Semi-crystalline fibers, such as nylon, orlon, and spectra, play a crucial role in modern society in applications including clothing, medical devices, and aerospace technology. These applications rely on the enhanced properties that are generated in these fibers through the orientation and deformation of the constituent molecules of a molten liquid undergoing flow prior to crystallization; however, the atomistic mechanisms of flow-induced crystallization are not understood, and macroscopic theories that have been developed in the past to describe this behavior are semi-empirical. We present here the results of the first successful simulation of flow-induced crystallization at constant temperature using a nonequilibrium Monte Carlo algorithm for a short-chain polyethylene liquid. A phase transition between the liquid and crystalline phases was observed at a critical flow rate in elongational flow. The simulation results quantitatively matched experimental X-ray diffraction data of the crystalline phase. Examination of the configurational temperature generated under flow confirmed for the first time the hypothesis that flow-induced stresses within the liquid effectively raised the crystallization temperature of the liquid.

Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations.

PubMed

Huang, Jing; Buchowiecki, Marcin; Nagy, Tibor; Vaníček, Jiří; Meuwly, Markus

2014-01-07

The primary H/D kinetic isotope effect on the intramolecular proton transfer in malonaldehyde is determined from quantum instanton path integral Monte Carlo simulations on a fully dimensional and validated potential energy surface for temperatures between 250 and 1500 K. Our calculations, based on thermodynamic integration with respect to the mass of the transferring particle, are significantly accelerated by the direct evaluation of the kinetic isotope effect instead of computing it as a ratio of two rate constants. At room temperature, the KIE from the present simulations is 5.2 ± 0.4. The KIE is found to vary considerably as a function of temperature and the low-T behaviour is dominated by the fact that the free energy derivative in the reactant state increases more rapidly than in the transition state. Detailed analysis of the various contributions to the quantum rate constant together with estimates for rates from conventional transition state theory and from periodic orbit theory suggest that the KIE in malonaldehyde is dominated by zero point energy effects and that tunneling plays a minor role at room temperature.

Automatic control of finite element models for temperature-controlled radiofrequency ablation

PubMed Central

Haemmerich, Dieter; Webster, John G

2005-01-01

Background The finite element method (FEM) has been used to simulate cardiac and hepatic radiofrequency (RF) ablation. The FEM allows modeling of complex geometries that cannot be solved by analytical methods or finite difference models. In both hepatic and cardiac RF ablation a common control mode is temperature-controlled mode. Commercial FEM packages don't support automating temperature control. Most researchers manually control the applied power by trial and error to keep the tip temperature of the electrodes constant. Methods We implemented a PI controller in a control program written in C++. The program checks the tip temperature after each step and controls the applied voltage to keep temperature constant. We created a closed loop system consisting of a FEM model and the software controlling the applied voltage. The control parameters for the controller were optimized using a closed loop system simulation. Results We present results of a temperature controlled 3-D FEM model of a RITA model 30 electrode. The control software effectively controlled applied voltage in the FEM model to obtain, and keep electrodes at target temperature of 100°C. The closed loop system simulation output closely correlated with the FEM model, and allowed us to optimize control parameters. Discussion The closed loop control of the FEM model allowed us to implement temperature controlled RF ablation with minimal user input. PMID:16018811

Experimental evaluation of a unique radiometer for use in solar simulation testing

NASA Technical Reports Server (NTRS)

Richmond, R. G.

1978-01-01

The vane radiometer is designed to operate over the range 0-1 solar constant and is capable of withstanding temperatures over the range -200 to +175 C. Two of these radiometers, for use in the Johnson Space Center's largest space simulator, have been evaluated for: (1) thermal sensitivity with no solar input, (2) linearity as a function of solar simulation input, and (3) output drift as a function of time. The minimum sensitivity was measured to be approximately 25.5 mV/solar constant. An unusual effect in the pressure range 760 to 1.0 torr is discussed.

Salt weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures

NASA Astrophysics Data System (ADS)

Aly, Nevin; Gomez-Heras, Miguel; Hamed, Ayman; Alvarez de Buergo, Monica

2013-04-01

weathering in Egyptian limestone after laboratory simulations with continuous flow of salt solutions at different temperatures Nevin Aly Mohamed (1), Miguel Gomez - Heras(2), Ayman Hamed Ahmed (1), and Monica Alvarez de Buergo(2). (1) Faculty of Pet. & Min. Engineering- Suez Canal University, Suez, Egypt, (2) Instituto de Geociencias (CSIC-UCM) Madrid. Spain. Limestone is one of the most frequent building stones in Egypt and is used since the time of ancient Egyptians and salt weathering is one of the main threats to its conservation. Most of the limestone used in historical monuments in Cairo is a biomicrite extracted from the Mid-Eocene Mokattam Group. During this work, cylindrical samples (2.4 cm diameter and approx. 4.8 cm length) were subjected, in a purpose-made simulation chamber, to simulated laboratory weathering tests with fixed salt concentration (10% weight NaCl solution), at different temperatures, which were kept constant throughout each test (10, 20, 30, 40 oC). During each test, salt solutions flowed continuously imbibing samples by capilarity. Humidity within the simulation chamber was reduced using silica gel to keep it low and constant to increase evaporation rate. Temperature, humidity inside the simulation chamber and samples weight were digitally monitored during each test. Results show the advantages of the proposed experimental methodology using a continuous flow of salt solutions and shed light on the effect of temperature on the dynamics of salt crystallization on and within samples. Research funded by mission sector of high education ministry, Egypt and Geomateriales S2009/MAT-1629.

Development of buried wire gages for measurement of wall shear stress in Blastane experiments

NASA Technical Reports Server (NTRS)

Murthy, S. V.; Steinle, F. W.

1986-01-01

Buried Wire Gages operated from a Constant Temperature Anemometer System are among the special types of instrumentation to be used in the Boundary Layer Apparatus for Subsonic and Transonic flow Affected by Noise Environment (BLASTANE). These Gages are of a new type and need to be adapted for specific applications. Methods were developed to fabricate Gage inserts and mount those in the BLASTANE Instrumentation Plugs. A large number of Gages were prepared and operated from a Constant Temperature Anemometer System to derive some of the calibration constants for application to fluid-flow wall shear-stress measurements. The final stage of the calibration was defined, but could not be accomplished because of non-availability of a suitable flow simulating apparatus. This report provides a description of the Buried Wire Gage technique, an explanation of the method evolved for making proper Gages and the calibration constants, namely Temperature Coefficient of Resistance and Conduction Loss Factor.

Atomistic modeling of high temperature uranium-zirconium alloy structure and thermodynamics

NASA Astrophysics Data System (ADS)

Moore, A. P.; Beeler, B.; Deo, C.; Baskes, M. I.; Okuniewski, M. A.

2015-12-01

A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for application to the high temperature body-centered-cubic uranium-zirconium alloy (γ-U-Zr) phase and employed with molecular dynamics (MD) simulations to investigate the high temperature thermo-physical properties of U-Zr alloys. Uranium-rich U-Zr alloys (e.g. U-10Zr) have been tested and qualified for use as metallic nuclear fuel in U.S. fast reactors such as the Integral Fast Reactor and the Experimental Breeder Reactors, and are a common sub-system of ternary metallic alloys like U-Pu-Zr and U-Zr-Nb. The potential was constructed to ensure that basic properties (e.g., elastic constants, bulk modulus, and formation energies) were in agreement with first principles calculations and experimental results. After which, slight adjustments were made to the potential to fit the known thermal properties and thermodynamics of the system. The potentials successfully reproduce the experimental melting point, enthalpy of fusion, volume change upon melting, thermal expansion, and the heat capacity of pure U and Zr. Simulations of the U-Zr system are found to be in good agreement with experimental thermal expansion values, Vegard's law for the lattice constants, and the experimental enthalpy of mixing. This is the first simulation to reproduce the experimental thermodynamics of the high temperature γ-U-Zr metallic alloy system. The MEAM potential is then used to explore thermodynamics properties of the high temperature U-Zr system including the constant volume heat capacity, isothermal compressibility, adiabatic index, and the Grüneisen parameters.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations.

PubMed

Quevillon, Michael J; Whitmer, Jonathan K

2018-01-02

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure-constant temperature ensemble. These materials exhibit a distinct "smectic" liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications.

Design data package and operating procedures for MSFC solar simulator test facility

NASA Technical Reports Server (NTRS)

1981-01-01

Design and operational data for the solar simulator test facility are reviewed. The primary goal of the facility is to evaluate the performance capacibility and worst case failure modes of collectors, which utilize either air or liquid transport media. The facility simulates environmental parameters such as solar radiation intensity, solar spectrum, collimation, uniformity, and solar attitude. The facility also simulates wind conditions of velocity and direction, solar system conditions imposed on the collector, collector fluid inlet temperature, and geometric factors of collector tilt and azimuth angles. Testing the simulator provides collector efficiency data, collector time constant, incident angle modifier data, and stagnation temperature values.

Building A Simulation Model For The Prediction Of Temperature Distribution In Pulsed Laser Spot Welding Of Dissimilar Low Carbon Steel 1020 To Aluminum Alloy 6061

NASA Astrophysics Data System (ADS)

Yousef, Adel K. M.; Taha, Ziad. A.; Shehab, Abeer A.

2011-01-01

This paper describes the development of a computer model used to analyze the heat flow during pulsed Nd: YAG laser spot welding of dissimilar metal; low carbon steel (1020) to aluminum alloy (6061). The model is built using ANSYS FLUENT 3.6 software where almost all the environments simulated to be similar to the experimental environments. A simulation analysis was implemented based on conduction heat transfer out of the key hole where no melting occurs. The effect of laser power and pulse duration was studied. Three peak powers 1, 1.66 and 2.5 kW were varied during pulsed laser spot welding (keeping the energy constant), also the effect of two pulse durations 4 and 8 ms (with constant peak power), on the transient temperature distribution and weld pool dimension were predicated using the present simulation. It was found that the present simulation model can give an indication for choosing the suitable laser parameters (i.e. pulse durations, peak power and interaction time required) during pulsed laser spot welding of dissimilar metals.

Structure of Sphingomyelin Bilayers: A Simulation Study

PubMed Central

Chiu, S. W.; Vasudevan, S.; Jakobsson, Eric; Mashl, R. Jay; Scott, H. Larry

2003-01-01

We have carried out a molecular dynamics simulation of a hydrated 18:0 sphingomyelin lipid bilayer. The bilayer contained 1600 sphingomyelin (SM) molecules, and 50,592 water molecules. After construction and initial equilibration, the simulation was run for 3.8 ns at a constant temperature of 50°C and a constant pressure of 1 atm. We present properties of the bilayer calculated from the simulation, and compare with experimental data and with properties of dipalmitoyl phosphatidylcholine (DPPC) bilayers. The SM bilayers are significantly more ordered and compact than DPPC bilayers at the same temperature. SM bilayers also exhibit significant intramolecular hydrogen bonding between phosphate ester oxygen and hydroxyl hydrogen atoms. This results in a decreased hydration in the polar region of the SM bilayer compared with DPPC. Since our simulation system is very large we have calculated the power spectrum of bilayer undulation and peristaltic modes, and we compare these data with similar calculations for DPPC bilayers. We find that the SM bilayer has significantly larger bending modulus and area compressibility compared to DPPC. PMID:14645055

The melting temperature of liquid water with the effective fragment potential

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

Brorsen, Kurt R.; Willow, Soohaeng Y.; Xantheas, Sotiris S.

2015-09-17

Direct simulation of the solid-liquid water interface with the effective fragment potential (EFP) via the constant enthalpy and pressure (NPH) ensemble was used to estimate the melting temperature (Tm) of ice-Ih. Initial configurations and velocities, taken from equilibrated constant pressure and temperature (NPT) simulations at T = 300 K, 350 K and 400 K, respectively, yielded corresponding Tm values of 378±16 K, 382±14 K and 384±15 K. These estimates are consistently higher than experiment, albeit to the same degree with previously reported estimates using density functional theory (DFT)-based Born-Oppenheimer simulations with the Becke-Lee-Yang-Parr functional plus dispersion corrections (BLYP-D). KRB wasmore » supported by a Computational Science Graduate Fellowship from the Department of Energy. MSG was supported by a U.S. National Science Foundation Software Infrastructure (SI2) grant (ACI – 1047772). SSX acknowledges support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle.« less

Solubility of methane in water: the significance of the methane-water interaction potential.

PubMed

Konrad, Oliver; Lankau, Timm

2005-12-15

The influence of the methane-water interaction potential on the value of the Henry constant obtained from molecular dynamics simulations was investigated. The SPC, SPC/E, MSPC/E, and TIP3P potentials were used to describe water and the OPLS-UA and TraPPE potentials for methane. Nonbonding interactions between unlike atoms were calculated both with one of four mixing rules and with our new methane-water interaction potential. The Henry constants obtained from simulations using any of the mixing rules differed significantly from the experimental ones. Good agreement between simulation and experiment was achieved with the new potential over the whole temperature range.

On the Henry constant and isosteric heat at zero loading in gas phase adsorption.

PubMed

Do, D D; Nicholson, D; Do, H D

2008-08-01

The Henry constant and the isosteric heat of adsorption at zero loading are commonly used as indicators of the strength of the affinity of an adsorbate for a solid adsorbent. It is assumed that (i) they are observable in practice, (ii) the Van Hoff's plot of the logarithm of the Henry constant versus the inverse of temperature is always linear and the slope is equal to the heat of adsorption, and (iii) the isosteric heat of adsorption at zero loading is either constant or weakly dependent on temperature. We show in this paper that none of these three points is necessarily correct, first because these variables might not be observable since they are outside the range of measurability; second that the linearity of the Van Hoff plot breaks down at very high temperature, and third that the isosteric heat versus loading is a strong function of temperature. We demonstrate these points using Monte Carlo integration and Monte Carlo simulation of adsorption of various gases on a graphite surface. Another issue concerning the Henry constant is related to the way the adsorption excess is defined. The most commonly used equation is the one that assumes that the void volume is the volume extended all the way to a boundary passing through the centres of the outermost solid atoms. With this definition the Henry constant can become negative at high temperatures. Although adsorption at these temperatures may not be practical because of the very low value of the Henry constant, it is more useful to define the Henry constant in such a way that it is always positive at all temperatures. Here we propose the use of the accessible volume; the volume probed by the adsorbate when it is in nonpositive regions of the potential, to calculate the Henry constant.

Constant-pH molecular dynamics using stochastic titration

NASA Astrophysics Data System (ADS)

Baptista, António M.; Teixeira, Vitor H.; Soares, Cláudio M.

2002-09-01

A new method is proposed for performing constant-pH molecular dynamics (MD) simulations, that is, MD simulations where pH is one of the external thermodynamic parameters, like the temperature or the pressure. The protonation state of each titrable site in the solute is allowed to change during a molecular mechanics (MM) MD simulation, the new states being obtained from a combination of continuum electrostatics (CE) calculations and Monte Carlo (MC) simulation of protonation equilibrium. The coupling between the MM/MD and CE/MC algorithms is done in a way that ensures a proper Markov chain, sampling from the intended semigrand canonical distribution. This stochastic titration method is applied to succinic acid, aimed at illustrating the method and examining the choice of its adjustable parameters. The complete titration of succinic acid, using constant-pH MD simulations at different pH values, gives a clear picture of the coupling between the trans/gauche isomerization and the protonation process, making it possible to reconcile some apparently contradictory results of previous studies. The present constant-pH MD method is shown to require a moderate increase of computational cost when compared to the usual MD method.

The Arrhenius equation revisited.

PubMed

Peleg, Micha; Normand, Mark D; Corradini, Maria G

2012-01-01

The Arrhenius equation has been widely used as a model of the temperature effect on the rate of chemical reactions and biological processes in foods. Since the model requires that the rate increase monotonically with temperature, its applicability to enzymatic reactions and microbial growth, which have optimal temperature, is obviously limited. This is also true for microbial inactivation and chemical reactions that only start at an elevated temperature, and for complex processes and reactions that do not follow fixed order kinetics, that is, where the isothermal rate constant, however defined, is a function of both temperature and time. The linearity of the Arrhenius plot, that is, Ln[k(T)] vs. 1/T where T is in °K has been traditionally considered evidence of the model's validity. Consequently, the slope of the plot has been used to calculate the reaction or processes' "energy of activation," usually without independent verification. Many experimental and simulated rate constant vs. temperature relationships that yield linear Arrhenius plots can also be described by the simpler exponential model Ln[k(T)/k(T(reference))] = c(T-T(reference)). The use of the exponential model or similar empirical alternative would eliminate the confusing temperature axis inversion, the unnecessary compression of the temperature scale, and the need for kinetic assumptions that are hard to affirm in food systems. It would also eliminate the reference to the Universal gas constant in systems where a "mole" cannot be clearly identified. Unless proven otherwise by independent experiments, one cannot dismiss the notion that the apparent linearity of the Arrhenius plot in many food systems is due to a mathematical property of the model's equation rather than to the existence of a temperature independent "energy of activation." If T+273.16°C in the Arrhenius model's equation is replaced by T+b, where the numerical value of the arbitrary constant b is substantially larger than T and T(reference), the plot of Ln k(T) vs. 1/(T+b) will always appear almost perfectly linear. Both the modified Arrhenius model version having the arbitrary constant b, Ln[k(T)/k(T(reference)) = a[1/ (T(reference)+b)-1/ (T+b)], and the exponential model can faithfully describe temperature dependencies traditionally described by the Arrhenius equation without the assumption of a temperature independent "energy of activation." This is demonstrated mathematically and with computer simulations, and with reprocessed classical kinetic data and published food results.

Calculation of the orientational linear and nonlinear correlation factors of polar liquids from the rotational Dean-Kawasaki equation.

PubMed

Déjardin, P M; Cornaton, Y; Ghesquière, P; Caliot, C; Brouzet, R

2018-01-28

A calculation of the Kirkwood and Piekara-Kielich correlation factors of polar liquids is presented using the forced rotational diffusion theory of Cugliandolo et al. [Phys. Rev. E 91, 032139 (2015)]. These correlation factors are obtained as a function of density and temperature. Our results compare reasonably well with the experimental temperature dependence of the linear dielectric constant of some simple polar liquids across a wide temperature range. A comparison of our results for the linear dielectric constant and the Kirkwood correlation factor with relevant numerical simulations of liquid water and methanol is given.

The effects of surface evaporation parameterizations on climate sensitivity to solar constant variations

NASA Technical Reports Server (NTRS)

Chou, S.-H.; Curran, R. J.; Ohring, G.

1981-01-01

The effects of two different evaporation parameterizations on the sensitivity of simulated climate to solar constant variations are investigated by using a zonally averaged climate model. One parameterization is a nonlinear formulation in which the evaporation is nonlinearly proportional to the sensible heat flux, with the Bowen ratio determined by the predicted vertical temperature and humidity gradients near the earth's surface (model A). The other is the formulation of Saltzman (1968) with the evaporation linearly proportional to the sensible heat flux (model B). The computed climates of models A and B are in good agreement except for the energy partition between sensible and latent heat at the earth's surface. The difference in evaporation parameterizations causes a difference in the response of temperature lapse rate to solar constant variations and a difference in the sensitivity of longwave radiation to surface temperature which leads to a smaller sensitivity of surface temperature to solar constant variations in model A than in model B. The results of model A are qualitatively in agreement with those of the general circulation model calculations of Wetherald and Manabe (1975).

Elastic constants from microscopic strain fluctuations

PubMed

Sengupta; Nielaba; Rao; Binder

2000-02-01

Fluctuations of the instantaneous local Lagrangian strain epsilon(ij)(r,t), measured with respect to a static "reference" lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse-grained by averaging them within subsystems (of size L(b)) of a system (of total size L) in the canonical ensemble. Using a simple finite size scaling theory we predict the behavior of the fluctuations as a function of L(b)/L and extract elastic constants of the system in the thermodynamic limit at nonzero temperature. Our method is simple to implement, efficient, and general enough to be able to handle a wide class of model systems, including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of "hard" and "soft" disk triangular solids in two dimensions from Monte Carlo and molecular dynamics simulations. We compare our results with those from earlier simulations and theory.

Disparate effects of constant and annually-cycling daylength and water temperature on reproductive maturation of striped bass (Morone saxatilis)

USGS Publications Warehouse

Clark, R.W.; Henderson-Arzapalo, A.; Sullivan, C.V.

2005-01-01

Adult striped bass (Morone saxatilis) were exposed to various combinations of constant or anually-cycling daylength and water temperature. Constant conditions (15 h days, 18??C) were those normally experienced at spawning and cycling conditions simulated natural changes at Chesapeake Bay latitude. Females exposed to constant long (15 h) days and cycling water temperature (TEMPERATURE group) had blood plasma levels of sex steroids (testosterone [T] and estradiol-17?? [E2]) and vitellogenin (Vg), and profiles of oocyte growth, that were nearly identical to those of females held under a natural photothermal cycle (CONTROL group). Several fish from these two groups were induced to spawn fertile eggs. Females constantly exposed to warm water (18??C), with or without a natural photoperiod cycle (PHOTOPERIOD and STATIC groups, respectively), had diminished circulating levels of gonadal steroid hormones and Vg, impaired deposition of yolk granules in their ooplasm, and decreased oocyte growth, and they underwent premature ovarian atresia. Males exposed to cycling water temperature (CONTROL and TEMPERATURE groups) spermiated synchronously during the natural breeding season, at which time they also had had high plasma androgen (T and 11-ketotestosterone [11-KT]) levels. The timing of spermiation was highly asynchronous among males in groups of fish held constantly at 18??C (STATIC and PHOTOPERIOD groups) and this asynchrony was associated with diminished plasma androgen levels. Termination of spermiation by males exposed to cycling water temperature coincided with a sharp decline in levels of plasma androgens about a month after water temperature rose above 18??C. In contrast, most males held constantly at 18??C sustained intermediate levels of plasma androgens and spermiated until the end of the study in late July. The annual cycle of water temperature clearly plays a prominent role in the initiation, maintenance, and termination of the striped bass reproductive cycle. In females, a decrease in water temperature below values experienced at spawning appears to be required for vitellogenesis and oocyte growth to proceed normally. Constant exposure of males to spawning temperature disrupts synchronous spermiation but also delays testicular regression, which may be useful for spawning fish after the natural reproductive season.

Charge Transport and Phase Behavior of Imidazolium-Based Ionic Liquid Crystals from Fully Atomistic Simulations

PubMed Central

2018-01-01

Ionic liquid crystals occupy an intriguing middle ground between room-temperature ionic liquids and mesostructured liquid crystals. Here, we examine a non-polarizable, fully atomistic model of the 1-alkyl-3-methylimidazolium nitrate family using molecular dynamics in the constant pressure–constant temperature ensemble. These materials exhibit a distinct “smectic” liquid phase, characterized by layers formed by the molecules, which separate the ionic and aliphatic moieties. In particular, we discuss the implications this layering may have for electrolyte applications. PMID:29301305

Temperature dependencies of Henry’s law constants for different plant sesquiterpenes

PubMed Central

Copolovici, Lucian; Niinemets, Ülo

2018-01-01

Sesquiterpenes are plant-produced hydrocarbons with important ecological functions in plant-to-plant and plant-to-insect communication, but due to their high reactivity they can also play a significant role in atmospheric chemistry. So far, there is little information of gas/liquid phase partition coefficients (Henry’s law constants) and their temperature dependencies for sesquiterpenes, but this information is needed for quantitative simulation of the release of sesquiterpenes from plants and modeling atmospheric reactions in different phases. In this study, we estimated Henry’s law constants (Hpc) and their temperature responses for 12 key plant sesquiterpenes with varying structure (aliphatic, mono-, bi- and tricyclic sesquiterpenes). At 25 °C, Henry’s law constants varied 1.4-fold among different sesquiterpenes, and the values were within the range previously observed for monocyclic monoterpenes. Hpc of sesquiterpenes exhibited a high rate of increase, on average ca. 1.5-fold with a 10 °C increase in temperature (Q10). The values of Q10 varied 1.2-fold among different sesquiterpenes. Overall, these data demonstrate moderately high variation in Hpc values and Hpc temperature responses among different sesquiterpenes. We argue that these variations can importantly alter the emission kinetics of sesquiterpenes from plants. PMID:26291755

Quantifying the effect of varying GHG's concentration in Regional Climate Models

NASA Astrophysics Data System (ADS)

López-Romero, Jose Maria; Jerez, Sonia; Palacios-Peña, Laura; José Gómez-Navarro, Juan; Jiménez-Guerrero, Pedro; Montavez, Juan Pedro

2017-04-01

Regional Climate Models (RCMs) are driven at the boundaries by Global Circulation Models (GCM), and in the particular case of Climate Change projections, such simulations are forced by varying greenhouse gases (GHGs) concentrations. In hindcast simulations driven by reanalysis products, the climate change signal is usually introduced in the assimilation process as well. An interesting question arising in this context is whether GHGs concentrations have to be varied within the RCMs model itself, or rather they should be kept constant. Some groups keep the GHGs concentrations constant under the assumption that information about climate change signal is given throughout the boundaries; sometimes certain radiation parameterization schemes do not permit such changes. Other approaches vary these concentrations arguing that this preserves the physical coherence respect to the driving conditions for the RCM. This work aims to shed light on this topic. For this task, various regional climate simulations with the WRF model for the 1954-2004 period have been carried out for using a Euro-CORDEX compliant domain. A series of simulations with constant and variable GHGs have been performed using both, a GCM (ECHAM6-OM) and a reanalysis product (ERA-20C) data. Results indicate that there exist noticeable differences when introducing varying GHGs concentrations within the RCM domain. The differences in 2-m temperature series between the experiments with varying or constant GHGs concentration strongly depend on the atmospheric conditions, appearing a strong interannual variability. This suggests that short-term experiments are not recommended if the aim is to assess the role of varying GHGs. In addition, and consistently in both GCM and reanalysis-driven experiments, the magnitude of temperature trends, as well as the spatial pattern represented by varying GHGs experiment, are closer to the driving dataset than in experiments keeping constant the GHGs concentration. These results point towards the need for the inclusion of varying GHGs concentration within the RCM itself when dynamically downscaling global datasets, both in GCM and hindcast simulations.

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

Wide temperature range (T = 295 K and 770-1305 K) study of the kinetics of the reactions HCO + NO and HCO + NO2 using frequency modulation spectroscopy.

PubMed

Dammeier, J; Colberg, M; Friedrichs, G

2007-08-21

The rate constants for , HCO + NO --> HNO + CO, and , HCO + NO(2)--> products, have been measured at temperatures between 770 K < T < 1305 K behind reflected shock waves and, for the purpose of a consistency check, in a slow flow reactor at room temperature. HCO radicals were generated by 193 nm excimer laser photolysis of diluted gas mixtures containing glyoxal, (CHO)(2), and NO or NO(2) in argon and were monitored using frequency modulation (FM) absorption spectroscopy. Kinetic simulations based on a comprehensive reaction mechanism showed that the rate constants for the title reactions could be sensitively extracted from the measured HCO profiles. The determined high temperature rate constants are k(1)(769-1307 K) = (7.1 +/- 2.7) x 10(12) cm(3) mol(-1) s(-1) and k(2)(804-1186 K) = (3.3 +/- 1.8) x 10(13) cm(3) mol(-1) s(-1). The room temperature values were found to be in very good agreement with existing literature data and show that both reactions are essentially temperature independent. The weak temperature dependence of can be explained by the interplay of a dominating direct abstraction pathway and a complex-forming mechanism. Both pathways yield the products HNO + CO. In contrast to , no evidence for a significant contribution of a direct high temperature abstraction channel was found for . Here, the observed temperature independent overall rate constant can be described by a complex-forming mechanism with several product channels. Detailed information on the strongly temperature dependent channel branching ratios is provided. Moreover, the high temperature rate constant of , OH + (CHO)(2), has been determined to be k(7) approximately 1.1 x 10(13) cm(3) mol(-1) s(-1).

On estimating total daily evapotranspiration from remote surface temperature measurements

NASA Technical Reports Server (NTRS)

Carlson, Toby N.; Buffum, Martha J.

1989-01-01

A method for calculating daily evapotranspiration from the daily surface energy budget using remotely sensed surface temperature and several meteorological variables is presented. Vaules of the coefficients are determined from simulations with a one-dimensional boundary layer model with vegetation cover. Model constants are obtained for vegetation and bare soil at two air temperature and wind speed levels over a range of surface roughness and wind speeds. A different means of estimating the daily evapotranspiration based on the time rate of increase of surface temperature during the morning is also considered. Both the equations using our model-derived constants and field measurements are evaluated, and a discussion of sources of error in the use of the formulation is given.

FDR Soil Moisture Sensor for Environmental Testing and Evaluation

NASA Astrophysics Data System (ADS)

Linmao, Ye; longqin, Xue; guangzhou, Zhang; haibo, Chen; likuai, Shi; zhigang, Wu; gouhe, Yu; yanbin, Wang; sujun, Niu; Jin, Ye; Qi, Jin

To test the affect of environmental stresses on a adaptability of soil moisture capacitance sensor(FDR) a number of stresses were induced including vibrational shock as well as temperature and humidity through the use of a CH-I constant humidity chamber with variable temperature. A Vibrational platform was used to exam the resistance and structural integrity of the sensor after vibrations simulating the process of using, transporting and handling the sensor. A Impactive trial platform was used to test the resistance and structural integrity of the sensor after enduring repeated mechanical shocks. An CH-I constant humidity chamber with high-low temperature was used to test the adaptability of sensor in different environments with high temperature, low temperature and constant humidity. Otherwise, scope of magnetic force line of sensor was also tested in this paper. Test show:the capacitance type soil moisture sensor spread a feeling machine to bear heat, high wet and low temperature, at bear impact and vibration experiment in pass an examination, is a kind of environment to adapt to ability very strong instrument;Spread a feeling machine moreover electric field strength function radius scope 7 cms.

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

Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, M. E.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

2015-06-01

Background: Exotic nonspherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short-range nuclear attraction and long-range Coulomb repulsion. Purpose: We explore the impact nuclear pasta may have on nucleosynthesis during neutron star mergers when cold dense nuclear matter is ejected and decompressed. Methods: We use a hybrid CPU/GPU molecular dynamics (MD) code to perform decompression simulations of cold dense matter with 51 200 and 409 600 nucleons from 0.080 fm-3 down to 0.00125 fm-3 . Simulations are run for proton fractions YP= 0.05, 0.10, 0.20, 0.30, and 0.40 at temperatures T = 0.5, 0.75, and 1.0 MeV. The final composition of each simulation is obtained using a cluster algorithm and compared to a constant density run. Results: Size of nuclei in the final state of decompression runs are in good agreement with nuclear statistical equilibrium (NSE) models for temperatures of 1 MeV while constant density runs produce nuclei smaller than the ones obtained with NSE. Our MD simulations produces unphysical results with large rod-like nuclei in the final state of T =0.5 MeV runs. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

On the influences of key modelling constants of large eddy simulations for large-scale compartment fires predictions

NASA Astrophysics Data System (ADS)

Yuen, Anthony C. Y.; Yeoh, Guan H.; Timchenko, Victoria; Cheung, Sherman C. P.; Chan, Qing N.; Chen, Timothy

2017-09-01

An in-house large eddy simulation (LES) based fire field model has been developed for large-scale compartment fire simulations. The model incorporates four major components, including subgrid-scale turbulence, combustion, soot and radiation models which are fully coupled. It is designed to simulate the temporal and fluid dynamical effects of turbulent reaction flow for non-premixed diffusion flame. Parametric studies were performed based on a large-scale fire experiment carried out in a 39-m long test hall facility. Several turbulent Prandtl and Schmidt numbers ranging from 0.2 to 0.5, and Smagorinsky constants ranging from 0.18 to 0.23 were investigated. It was found that the temperature and flow field predictions were most accurate with turbulent Prandtl and Schmidt numbers of 0.3, respectively, and a Smagorinsky constant of 0.2 applied. In addition, by utilising a set of numerically verified key modelling parameters, the smoke filling process was successfully captured by the present LES model.

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

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.

Thermomechanical earthquake cycle simulations with rate-and-state friction and nonlinear viscoelasticity

NASA Astrophysics Data System (ADS)

Allison, K. L.; Dunham, E. M.

2017-12-01

We simulate earthquake cycles on a 2D strike-slip fault, modeling both rate-and-state fault friction and an off-fault nonlinear power-law rheology. The power-law rheology involves an effective viscosity that is a function of temperature and stress, and therefore varies both spatially and temporally. All phases of the earthquake cycle are simulated, allowing the model to spontaneously generate earthquakes, and to capture frictional afterslip and postseismic and interseismic viscous flow. We investigate the interaction between fault slip and bulk viscous flow, using experimentally-based flow laws for quartz-diorite in the crust and olivine in the mantle, representative of the Mojave Desert region in Southern California. We first consider a suite of three linear geotherms which are constant in time, with dT/dz = 20, 25, and 30 K/km. Though the simulations produce very different deformation styles in the lower crust, ranging from significant interseismc fault creep to purely bulk viscous flow, they have almost identical earthquake recurrence interval, nucleation depth, and down-dip coseismic slip limit. This indicates that bulk viscous flow and interseismic fault creep load the brittle crust similarly. The simulations also predict unrealistically high stresses in the upper crust, resulting from the fact that the lower crust and upper mantle are relatively weak far from the fault, and from the relatively small role that basal tractions on the base of the crust play in the force balance of the lithosphere. We also find that for the warmest model, the effective viscosity varies by an order of magnitude in the interseismic period, whereas for the cooler models it remains roughly constant. Because the rheology is highly sensitive to changes in temperature, in addition to the simulations with constant temperature we also consider the effect of heat generation. We capture both frictional heat generation and off-fault viscous shear heating, allowing these in turn to alter the effective viscosity. The resulting temperature changes may reduce the width of the shear zone in the lower crust and upper mantle, and reduce the effective viscosity.

Hot air impingement on a flat plate using Large Eddy Simulation (LES) technique

NASA Astrophysics Data System (ADS)

Plengsa-ard, C.; Kaewbumrung, M.

2018-01-01

Impinging hot gas jets to a flat plate generate very high heat transfer coefficients in the impingement zone. The magnitude of heat transfer prediction near the stagnation point is important and accurate heat flux distribution are needed. This research studies on heat transfer and flow field resulting from a single hot air impinging wall. The simulation is carried out using computational fluid dynamics (CFD) commercial code FLUENT. Large Eddy Simulation (LES) approach with a subgrid-scale Smagorinsky-Lilly model is present. The classical Werner-Wengle wall model is used to compute the predicted results of velocity and temperature near walls. The Smagorinsky constant in the turbulence model is set to 0.1 and is kept constant throughout the investigation. The hot gas jet impingement on the flat plate with a constant surface temperature is chosen to validate the predicted heat flux results with experimental data. The jet Reynolds number is equal to 20,000 and a fixed jet-to-plate spacing of H/D = 2.0. Nusselt number on the impingement surface is calculated. As predicted by the wall model, the instantaneous computed Nusselt number agree fairly well with experimental data. The largest values of calculated Nusselt number are near the stagnation point and decrease monotonically in the wall jet region. Also, the contour plots of instantaneous values of wall heat flux on a flat plate are captured by LES simulation.

Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

NASA Astrophysics Data System (ADS)

Etesami, S. Alireza; Asadi, Ebrahim

2018-01-01

Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

Characterization of Full Set Material Constants and Their Temperature Dependence for Piezoelectric Materials Using Resonant Ultrasound Spectroscopy

PubMed Central

Tang, Liguo; Cao, Wenwu

2016-01-01

During the operation of high power electromechanical devices, a temperature rise is unavoidable due to mechanical and electrical losses, causing the degradation of device performance. In order to evaluate such degradations using computer simulations, full matrix material properties at elevated temperatures are needed as inputs. It is extremely difficult to measure such data for ferroelectric materials due to their strong anisotropic nature and property variation among samples of different geometries. Because the degree of depolarization is boundary condition dependent, data obtained by the IEEE (Institute of Electrical and Electronics Engineers) impedance resonance technique, which requires several samples with drastically different geometries, usually lack self-consistency. The resonant ultrasound spectroscopy (RUS) technique allows the full set material constants to be measured using only one sample, which can eliminate errors caused by sample to sample variation. A detailed RUS procedure is demonstrated here using a lead zirconate titanate (PZT-4) piezoceramic sample. In the example, the complete set of material constants was measured from room temperature to 120 °C. Measured free dielectric constants and  were compared with calculated ones based on the measured full set data, and piezoelectric constants d15 and d33 were also calculated using different formulas. Excellent agreement was found in the entire range of temperatures, which confirmed the self-consistency of the data set obtained by the RUS. PMID:27168336

Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys (Preprint)

DTIC Science & Technology

2011-10-01

in liquid–metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni -based alloys ...temperature across the solidification zone. Here, fundamental properties of molten Ni -based alloys , required for modeling these instabilities, are...temperature is assessed in model Ni -Al-W and RENE-N4 alloys . Calculations are performed using a recently implemented constant pressure methodology (NPT) which

Constitutive Model Constants for Al7075-T651 and Al7075-T6

NASA Astrophysics Data System (ADS)

Brar, N. S.; Joshi, V. S.; Harris, B. W.

2009-12-01

Aluminum 7075-T651 and 7075-T6 are characterized at quasi-static and high strain rates to determine Johnson-Cook (J-C) strength and fracture model constants. Constitutive model constants are required as input to computer codes to simulate projectile (fragment) impact or similar impact events on structural components made of these materials. Although the two tempers show similar elongation at breakage, the ultimate tensile strength of T651 temper is generally lower than the T6 temper. Johnson-Cook strength model constants (A, B, n, C, and m) for the two alloys are determined from high strain rate tension stress-strain data at room and high temperature to 250°C. The Johnson-Cook fracture model constants are determined from quasi-static and medium strain rate as well as high temperature tests on notched and smooth tension specimens. Although the J-C strength model constants are similar, the fracture model constants show wide variations. Details of the experimental method used and the results for the two alloys are presented.

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.

Annealed importance sampling with constant cooling rate

NASA Astrophysics Data System (ADS)

Giovannelli, Edoardo; Cardini, Gianni; Gellini, Cristina; Pietraperzia, Giangaetano; Chelli, Riccardo

2015-02-01

Annealed importance sampling is a simulation method devised by Neal [Stat. Comput. 11, 125 (2001)] to assign weights to configurations generated by simulated annealing trajectories. In particular, the equilibrium average of a generic physical quantity can be computed by a weighted average exploiting weights and estimates of this quantity associated to the final configurations of the annealed trajectories. Here, we review annealed importance sampling from the perspective of nonequilibrium path-ensemble averages [G. E. Crooks, Phys. Rev. E 61, 2361 (2000)]. The equivalence of Neal's and Crooks' treatments highlights the generality of the method, which goes beyond the mere thermal-based protocols. Furthermore, we show that a temperature schedule based on a constant cooling rate outperforms stepwise cooling schedules and that, for a given elapsed computer time, performances of annealed importance sampling are, in general, improved by increasing the number of intermediate temperatures.

Temperature specification in atomistic molecular dynamics and its impact on simulation efficacy

NASA Astrophysics Data System (ADS)

Ocaya, R. O.; Terblans, J. J.

2017-10-01

Temperature is a vital thermodynamical function for physical systems. Knowledge of system temperature permits assessment of system ergodicity, entropy, system state and stability. Rapid theoretical and computational developments in the fields of condensed matter physics, chemistry, material science, molecular biology, nanotechnology and others necessitate clarity in the temperature specification. Temperature-based materials simulations, both standalone and distributed computing, are projected to grow in prominence over diverse research fields. In this article we discuss the apparent variability of temperature modeling formalisms used currently in atomistic molecular dynamics simulations, with respect to system energetics,dynamics and structural evolution. Commercial simulation programs, which by nature are heuristic, do not openly discuss this fundamental question. We address temperature specification in the context of atomistic molecular dynamics. We define a thermostat at 400K relative to a heat bath at 300K firstly using a modified ab-initio Newtonian method, and secondly using a Monte-Carlo method. The thermostatic vacancy formation and cohesion energies, equilibrium lattice constant for FCC copper is then calculated. Finally we compare and contrast the results.

Molecular dynamics study of methane hydrate formation at a water/methane interface.

PubMed

Zhang, Junfang; Hawtin, R W; Yang, Ye; Nakagava, Edson; Rivero, M; Choi, S K; Rodger, P M

2008-08-28

We present molecular dynamics simulation results of a liquid water/methane interface, with and without an oligomer of poly(methylaminoethylmethacrylate), PMAEMA. PMAEMA is an active component of a commercial low dosage hydrate inhibitor (LDHI). Simulations were performed in the constant NPT ensemble at temperatures of 220, 235, 240, 245, and 250 K and a pressure of 300 bar. The simulations show the onset of methane hydrate growth within 30 ns for temperatures below 245 K in the methane/water systems; at 240 K there is an induction period of ca. 20 ns, but at lower temperatures growth commences immediately. The simulations were analyzed to calculate hydrate content, the propensity for hydrogen bond formation, and how these were affected by both temperature and the presence of the LDHI. As expected, both the hydrogen bond number and hydrate content decreased with increasing temperature, though little difference was observed between the lowest two temperatures considered. In the presence of PMAEMA, the temperature below which sustained hydrate growth occurred was observed to decrease. Some of the implications for the role of PMAEMA in LDHIs are discussed.

Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies.

PubMed

Branicio, Paulo Sergio; Rino, José Pedro; Gan, Chee Kwan; Tsuzuki, Hélio

2009-03-04

Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.

Lab Simulates Outdoor Algae Growth

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

None

Algae can be turned into renewable biofuel, which is why scientists want to discover an inexpensive, fast-growing strain of algae. Scientists at Pacific Northwest National Laboratory have developed a system to speed up this search. The unique climate-simulating system uses temperature controls and multi-colored LED lights to mimic the constantly changing conditions of an outdoor algae pond. By simulating outdoor climates inside the lab, the system saves researchers time and expense.

Temperature fluctuations in fully-developed turbulent channel flow with heated upper wall

NASA Astrophysics Data System (ADS)

Bahri, Carla; Mueller, Michael; Hultmark, Marcus

2013-11-01

The interactions and scaling differences between the velocity field and temperature field in a wall-bounded turbulent flow are investigated. In particular, a fully developed turbulent channel flow perturbed by a step change in the wall temperature is considered with a focus on the details of the developing thermal boundary layer. For this specific study, temperature acts as a passive scalar, having no dynamical effect on the flow. A combination of experimental investigation and direct numerical simulation (DNS) is presented. Velocity and temperature data are acquired with high accuracy where, the flow is allowed to reach a fully-developed state before encountering a heated upper wall at constant temperature. The experimental data is compared with DNS data where simulations of the same configuration are conducted.

Zinc complexation in chloride-rich hydrothermal fluids (25-600 °C): A thermodynamic model derived from ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Mei, Yuan; Sherman, David M.; Liu, Weihua; Etschmann, Barbara; Testemale, Denis; Brugger, Joël

2015-02-01

The solubility of zinc minerals in hydrothermal fluids is enhanced by chloride complexation of Zn2+. Thermodynamic models of these complexation reactions are central to models of Zn transport and ore formation. However, existing thermodynamic models, derived from solubility measurements, are inconsistent with spectroscopic measurements of Zn speciation. Here, we used ab initio molecular dynamics simulations (with the PBE exchange-correlation functional) to predict the speciation of Zn-Cl complexes from 25 to 600 °C. We also obtained in situ XAS measurements of Zn-Cl solutions at 30-600 °C. Qualitatively, the simulations reproduced the main features derived from in situ XANES and EXAFS measurements: octahedral to tetrahedral transition with increasing temperature and salinity, stability of ZnCl42- at high chloride concentration up to ⩾500 °C, and increasing stability of the trigonal planar [ZnCl3]- complex at high temperature. Having confirmed the dominant species, we directly determined the stability constants for the Zn-Cl complexes using thermodynamic integration along constrained Zn-Cl distances in a series of MD simulations. We corrected our stability constants to infinite dilution using the b-dot model for the activity coefficients of the solute species. In order to compare the ab initio results with experiments, we need to re-model the existing solubility data using the species we identified in our MD simulations. The stability constants derived from refitting published experimental data are in reasonable agreement with those we obtained using ab initio MD simulations. Our new thermodynamic model accurately predicts the experimentally observed changes in ZnO(s) and ZnCO3(s) solubility as a function of chloride concentration from 200 (Psat) to 600 °C (2000 bar). This study demonstrates that metal speciation and geologically useful stability constants can be derived for species in hydrothermal fluids from ab initio MD simulations even at the generalized gradient approximation for exchange-correlation. We caution, however, that simulations are mostly reliable at high T where ligand exchange is fast enough to yield thermodynamic averages over the timescales of the simulations.

Natural convection of a two-dimensional Boussinesq fluid does not maximize entropy production.

PubMed

Bartlett, Stuart; Bullock, Seth

2014-08-01

Rayleigh-Bénard convection is a canonical example of spontaneous pattern formation in a nonequilibrium system. It has been the subject of considerable theoretical and experimental study, primarily for systems with constant (temperature or heat flux) boundary conditions. In this investigation, we have explored the behavior of a convecting fluid system with negative feedback boundary conditions. At the upper and lower system boundaries, the inward heat flux is defined such that it is a decreasing function of the boundary temperature. Thus the system's heat transport is not constrained in the same manner that it is in the constant temperature or constant flux cases. It has been suggested that the entropy production rate (which has a characteristic peak at intermediate heat flux values) might apply as a selection rule for such a system. In this work, we demonstrate with Lattice Boltzmann simulations that entropy production maximization does not dictate the steady state of this system, despite its success in other, somewhat similar scenarios. Instead, we will show that the same scaling law of dimensionless variables found for constant boundary conditions also applies to this system.

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).

Lattice constants of pure methane and carbon dioxide hydrates at low temperatures. Implementing quantum corrections to classical molecular dynamics studies

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

Costandy, Joseph; Michalis, Vasileios K.; Economou, Ioannis G., E-mail: i.tsimpanogiannis@qatar.tamu.edu, E-mail: ioannis.economou@qatar.tamu.edu

2016-03-28

We introduce a simple correction to the calculation of the lattice constants of fully occupied structure sI methane or carbon dioxide pure hydrates that are obtained from classical molecular dynamics simulations using the TIP4PQ/2005 water force field. The obtained corrected lattice constants are subsequently used in order to obtain isobaric thermal expansion coefficients of the pure gas hydrates that exhibit a trend that is significantly closer to the experimental behavior than previously reported classical molecular dynamics studies.

On the phase diagram of water with density functional theory potentials: the melting temperature of Ice I-h with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals

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

Yoo, Soohaeng; Zeng, Xiao Cheng; Xantheas, Sotiris S.

2009-06-11

The melting temperature (Tm) of ice Ih was determined from constant enthalphy (NPH) Born-Oppenheimer Molecular Dynamics (BOMD) simulations to be 417±3 K for the Perdew-Burke-Ernzerhof (PBE) and 411±4 K for the Becke-Lee-Yang-Parr (BLYP) density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P = 2,500 and 10,000 bar and a density ρ = 1 g/cm3, respectively. This suggests that ambient condition simulations at ρ = 1 g/cm3 will rather describe a supercooled state that is overstructured when compared to liquid water. This work was supported by the US Department of Energy Office of Basic Energy Sciences' Chemicalmore » Sciences program. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.« less

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.

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.

Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes

PubMed Central

Knotts, Thomas A.

2017-01-01

Molecular simulation has the ability to predict various physical properties that are difficult to obtain experimentally. For example, we implement molecular simulation to predict the critical constants (i.e., critical temperature, critical density, critical pressure, and critical compressibility factor) for large n-alkanes that thermally decompose experimentally (as large as C48). Historically, molecular simulation has been viewed as a tool that is limited to providing qualitative insight. One key reason for this perceived weakness in molecular simulation is the difficulty to quantify the uncertainty in the results. This is because molecular simulations have many sources of uncertainty that propagate and are difficult to quantify. We investigate one of the most important sources of uncertainty, namely, the intermolecular force field parameters. Specifically, we quantify the uncertainty in the Lennard-Jones (LJ) 12-6 parameters for the CH4, CH3, and CH2 united-atom interaction sites. We then demonstrate how the uncertainties in the parameters lead to uncertainties in the saturated liquid density and critical constant values obtained from Gibbs Ensemble Monte Carlo simulation. Our results suggest that the uncertainties attributed to the LJ 12-6 parameters are small enough that quantitatively useful estimates of the saturated liquid density and the critical constants can be obtained from molecular simulation. PMID:28527455

Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse

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

Li, Zhongyu; Shao, Lin, E-mail: lshao@tamu.edu; Chen, Di

Strong electronic stopping power of swift ions in a semiconducting or insulating substrate can lead to localized electron stripping. The subsequent repulsive interactions among charged target atoms can cause Coulomb explosion. Using molecular dynamics simulation, we simulate Coulomb explosion in silicon by introducing an ionization pulse lasting for different periods, and at different substrate temperatures. We find that the longer the pulse period, the larger the melting radius. The observation can be explained by a critical energy density model assuming that melting required thermal energy density is a constant value and the total thermal energy gained from Coulomb explosion ismore » linearly proportional to the ionization period. Our studies also show that melting radius is larger at higher substrate temperatures. The temperature effect is explained due to a longer structural relaxation above the melting temperature at original ionization boundary due to lower heat dissipation rates. Furthermore, simulations show the formation of shock waves, created due to the compression from the melting core.« less

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

Golyatina, R. I.; Maiorov, S. A., E-mail: mayorov-sa@mail.ru

The drift velocities of noble-gas and mercury ions in a constant homogeneous electric field are calculated using Monte Carlo simulations. The ion mobility is analyzed as a function of the field strength and gas temperature. The fitting parameters for calculating the drift velocity by the Frost formula at gas temperatures of 4.2, 77, 300, 1000, and 2000 K are obtained. A general approximate formula for the drift velocity as a function of the reduced field and gas temperature is derived.

Influence of hypo- and hyperthermia on death time estimation - A simulation study.

PubMed

Muggenthaler, H; Hubig, M; Schenkl, S; Mall, G

2017-09-01

Numerous physiological and pathological mechanisms can cause elevated or lowered body core temperatures. Deviations from the physiological level of about 37°C can influence temperature based death time estimations. However, it has not been investigated by means of thermodynamics, to which extent hypo- and hyperthermia bias death time estimates. Using numerical simulation, the present study investigates the errors inherent in temperature based death time estimation in case of elevated or lowered body core temperatures before death. The most considerable errors with regard to the normothermic model occur in the first few hours post-mortem. With decreasing body core temperature and increasing post-mortem time the error diminishes and stagnates at a nearly constant level. Copyright © 2017 Elsevier B.V. All rights reserved.

Molecular dynamics modelling of solidification in metals

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

Boercker, D.B.; Belak, J.; Glosli, J.

1997-12-31

Molecular dynamics modeling is used to study the solidification of metals at high pressure and temperature. Constant pressure MD is applied to a simulation cell initially filled with both solid and molten metal. The solid/liquid interface is tracked as a function of time, and the data are used to estimate growth rates of crystallites at high pressure and temperature in Ta and Mg.

Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures

NASA Astrophysics Data System (ADS)

Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

2018-04-01

The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B ) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.

Direct numerical simulation of turbulence and heat transfer in a hexagonal shaped duct

NASA Astrophysics Data System (ADS)

Marin, Oana; Obabko, Aleks; Schlatter, Philipp

2014-11-01

Flows in hexagonal shapes frequently occur in nuclear reactor applications, and are also present in honeycomb-shaped settling chambers for e.g. wind tunnels. Whereas wall-bounded turbulence has been studied comprehensively in two-dimensional channels, and to a lesser degree also in square and rectangular ducts and triangles, only very limited data for hexagonal ducts is available, including resistance correlations and mean profiles. Here, we use resolved spectral-element simulations to compute velocity and temperature in fully-developed (periodic) hexagonal duct flow. The Reynolds number, based on the fixed flow rate and the hydraulic diameter, ranges between 2000 and 20000. The temperature assumes constant wall flux or constant wall temperature. First DNS results are focused on the mean characteristics such a head loss, Nusselt number, and critical Reynolds number for sustained turbulence. Profiles, both for mean and fluctuating quantities, are extracted and discussed in the context of square ducts and pipes. Comparisons to existing experiments, RANS and empirical correlations are supplied as well. The results show a complicated and fine-scale pattern of the in-plane secondary flow, which clearly affects the momentum and temperature distribution throughout the cross section.

Prediction of growth of Pseudomonas fluorescens in milk during storage under fluctuating temperature.

PubMed

Lin, Hao; Shavezipur, Mohammad; Yousef, Ahmed; Maleky, Farnaz

2016-03-01

Accurate prediction of growth of undesirable organisms (e.g., Pseudomonas fluorescens) in perishable foods (e.g., milk), held under sub-ideal storage conditions, can help ensure the quality and safety of these foods at the point of consumption. In this investigation, we inoculated sterile milk with P. fluorescens (~10(3) cfu/mL) and monitored inoculum growth behavior at constant and fluctuating storage temperatures. Three storage temperatures, 4 °C, 15 °C and 29 °C, were selected to simulate proper refrigeration conditions (4 °C) and temperature abuse, respectively. To simulate temperature fluctuation, milk held at 4 °C was subjected to temperature shifts to 15 °C or 29 °C for 4 to 6h. A modified logistic model was used to obtain the best-fit curve for the microbial growth under constant storage temperature. The specific growth rates at 4 °C, 15 °C, and 29 °C, obtained from experimental data, were 0.056 ± 0.00, 0.17 ± 0.05, and 0.46 ± 0.02 h(-1), respectively, and the lag time values were 29.5 ± 4.2, 12.7 ± 4.4, and 2.8 ± 0.3h, respectively. A model predicting bacterial growth under different temperature fluctuations was obtained using the growth parameters extracted from constant temperature experiments. Growth behavior predicted by the fluctuating temperature model and that obtained experimentally were in good agreement. Lag time exhibited a larger variation compared with specific growth rate, suggesting that it depends not only on growth temperature but also on the sample population and temperature gradient. Additionally, experimental data showed that changing the temperature during the lag phase induced an additional lag time before growth; however, no significant lag time was observed under the temperature fluctuation during the exponential phase. The results of this study provide information for precise shelf-life determination and reduction of food waste, particularly for milk and milk-containing food products. Copyright © 2016 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Determination of time of death in forensic science via a 3-D whole body heat transfer model.

PubMed

Bartgis, Catherine; LeBrun, Alexander M; Ma, Ronghui; Zhu, Liang

2016-12-01

This study is focused on developing a whole body heat transfer model to accurately simulate temperature decay in a body postmortem. The initial steady state temperature field is simulated first and the calculated weighted average body temperature is used to determine the overall heat transfer coefficient at the skin surface, based on thermal equilibrium before death. The transient temperature field postmortem is then simulated using the same boundary condition and the temperature decay curves at several body locations are generated for a time frame of 24h. For practical purposes, curve fitting techniques are used to replace the simulations with a proposed exponential formula with an initial time delay. It is shown that the obtained temperature field in the human body agrees very well with that in the literature. The proposed exponential formula provides an excellent fit with an R 2 value larger than 0.998. For the brain and internal organ sites, the initial time delay varies from 1.6 to 2.9h, when the temperature at the measuring site does not change significantly from its original value. The curve-fitted time constant provides the measurement window after death to be between 8h and 31h if the brain site is used, while it increases 60-95% at the internal organ site. The time constant is larger when the body is exposed to colder air, since a person usually wears more clothing when it is cold outside to keep the body warm and comfortable. We conclude that a one-size-fits-all approach would lead to incorrect estimation of time of death and it is crucial to generate a database of cooling curves taking into consideration all the important factors such as body size and shape, environmental conditions, etc., therefore, leading to accurate determination of time of death. Copyright © 2016 Elsevier Ltd. All rights reserved.

Numerical Simulation of Pulse Detonation Rocket-Induced MHD Ejector (PDRIME) Concepts for Advanced Propulsion Systems

DTIC Science & Technology

2012-02-28

Coupling in Detonation Waves: 1D Dynamics”, Paper 89, 23rd International Colloquium on the Dynamics of Explosions and Reactive ...and temperature, and can be modeled as a constant volume reaction , which is more efficient than a constant pressure reaction . After the detonation ... kinetics , and flow processes using high order numerical methods. A fifth-order WENO (weighted essentially non -oscillatory12,13) scheme was used

Effect of temperature on solids reductions and on degradation kinetics during thermophilic aerobic digestion of a simulated sludge.

PubMed

Toki, C J

2008-07-01

Laboratory-scale experiments were conducted to determine the influence of higher thermophilic temperatures on thermophilic aerobic digestion treatment of a simulated sludge. The efficiency of the process was evaluated in respect of solids removal and degradation rate constants at four thermophilic temperatures. Batch runs were operated at a retention time of one day and temperatures of 65, 70, 72 and 75 degrees C. The results indicated that temperature increase did not impart any significant benefits to the digestion operation in terms of suspended solids and biochemichal oxygen demand reduction. The findings from this research also suggested that the treatment would not appear to benefit from temperatures higher than 65 degrees C, as classically suggested by Van't Hoff-Arrhenius. Therefore, increase of thermophilic temperature in the tested 65-75 degrees C range does not enhance the efficiency of thermophilic, aerobic sludge digestion treatment.

ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.

PubMed

Marsili, Simone; Signorini, Giorgio Federico; Chelli, Riccardo; Marchi, Massimo; Procacci, Piero

2010-04-15

We present the new release of the ORAC engine (Procacci et al., Comput Chem 1997, 18, 1834), a FORTRAN suite to simulate complex biosystems at the atomistic level. The previous release of the ORAC code included multiple time steps integration, smooth particle mesh Ewald method, constant pressure and constant temperature simulations. The present release has been supplemented with the most advanced techniques for enhanced sampling in atomistic systems including replica exchange with solute tempering, metadynamics and steered molecular dynamics. All these computational technologies have been implemented for parallel architectures using the standard MPI communication protocol. ORAC is an open-source program distributed free of charge under the GNU general public license (GPL) at http://www.chim.unifi.it/orac. 2009 Wiley Periodicals, Inc.

Static dielectric constant of water within a bilayer using recent water models: a molecular dynamics study

NASA Astrophysics Data System (ADS)

Meneses-Juárez, Efrain; Rivas-Silva, Juan Francisco; González-Melchor, Minerva

2018-05-01

The water confined within a surfactant bilayer is studied using different water models via molecular dynamics simulations. We considered four representative rigid models of water: the SPC/E and the TIP4P/2005, which are commonly used in numerical calculations and the more recent TIP4Q and SPC/ε models, developed to reproduce the dielectric behaviour of pure water. The static dielectric constant of the confined water was analyzed as a function of the temperature for the four models. In all cases it decreases as the temperature increases. Additionally, the static dielectric constant of the bilayer-water system was estimated through its expression in terms of the fluctuations in the total dipole moment, usually applied for isotropic systems. The estimated dielectric was compared with the available experimental data. We found that the TIP4Q and the SPC/ε produce closer values to the experimental data than the other models, particularly at room temperature. It was found that the probability of finding the sodium ion close to the head of the surfactant decreases as the temperature increases, thus the head of the surfactant is more exposed to the interaction with water when the temperature is higher.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions

NASA Astrophysics Data System (ADS)

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G.; Qiao, Rui

2014-07-01

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

Dynamics of electrical double layer formation in room-temperature ionic liquids under constant-current charging conditions.

PubMed

Jiang, Xikai; Huang, Jingsong; Zhao, Hui; Sumpter, Bobby G; Qiao, Rui

2014-07-16

We report detailed simulation results on the formation dynamics of an electrical double layer (EDL) inside an electrochemical cell featuring room-temperature ionic liquids (RTILs) enclosed between two planar electrodes. Under relatively small charging currents, the evolution of cell potential from molecular dynamics (MD) simulations during charging can be suitably predicted by the Landau-Ginzburg-type continuum model proposed recently (Bazant et al 2011 Phys. Rev. Lett. 106 046102). Under very large charging currents, the cell potential from MD simulations shows pronounced oscillation during the initial stage of charging, a feature not captured by the continuum model. Such oscillation originates from the sequential growth of the ionic space charge layers near the electrode surface. This allows the evolution of EDLs in RTILs with time, an atomistic process difficult to visualize experimentally, to be studied by analyzing the cell potential under constant-current charging conditions. While the continuum model cannot predict the potential oscillation under such far-from-equilibrium charging conditions, it can nevertheless qualitatively capture the growth of cell potential during the later stage of charging. Improving the continuum model by introducing frequency-dependent dielectric constant and density-dependent ion diffusion coefficients may help to further extend the applicability of the model. The evolution of ion density profiles is also compared between the MD and the continuum model, showing good agreement.

A one-dimensional model for gas-solid heat transfer in pneumatic conveying

NASA Astrophysics Data System (ADS)

Smajstrla, Kody Wayne

A one-dimensional ODE model reduced from a two-fluid model of a higher dimensional order is developed to study dilute, two-phase (air and solid particles) flows with heat transfer in a horizontal pneumatic conveying pipe. Instead of using constant air properties (e.g., density, viscosity, thermal conductivity) evaluated at the initial flow temperature and pressure, this model uses an iteration approach to couple the air properties with flow pressure and temperature. Multiple studies comparing the use of constant or variable air density, viscosity, and thermal conductivity are conducted to study the impact of the changing properties to system performance. The results show that the fully constant property calculation will overestimate the results of the fully variable calculation by 11.4%, while the constant density with variable viscosity and thermal conductivity calculation resulted in an 8.7% overestimation, the constant viscosity with variable density and thermal conductivity overestimated by 2.7%, and the constant thermal conductivity with variable density and viscosity calculation resulted in a 1.2% underestimation. These results demonstrate that gas properties varying with gas temperature can have a significant impact on a conveying system and that the varying density accounts for the majority of that impact. The accuracy of the model is also validated by comparing the simulation results to the experimental values found in the literature.

Effects of defects on thermal decomposition of HMX via ReaxFF molecular dynamics simulations.

PubMed

Zhou, Ting-Ting; Huang, Feng-Lei

2011-01-20

Effects of molecular vacancies on the decomposition mechanisms and reaction dynamics of condensed-phase β-HMX at various temperatures were studied using ReaxFF molecular dynamics simulations. Results show that three primary initial decomposition mechanisms, namely, N-NO(2) bond dissociation, HONO elimination, and concerted ring fission, exist at both high and lower temperatures. The contribution of the three mechanisms to the initial decomposition of HMX is influenced by molecular vacancies, and the effects vary with temperature. At high temperature (2500 K), molecular vacancies remarkably promote N-N bond cleavage and concerted ring breaking but hinder HONO formation. N-N bond dissociation and HONO elimination are two primary competing reaction mechanisms, and the former is dominant in the initial decomposition. Concerted ring breaking of condensed-phase HMX is not favored at high temperature. At lower temperature (1500 K), the most preferential initial decomposition pathway is N-N bond dissociation followed by the formation of NO(3) (O migration), although all three mechanisms are promoted by molecular vacancies. The promotion effect on concerted ring breaking is considerable at lower temperature. Products resulting from concerted ring breaking appear in the defective system but not in the perfect crystal. The mechanism of HONO elimination is less important at lower temperature. We also estimated the reaction rate constant and activation barriers of initial decomposition with different vacancy concentrations. Molecular vacancies accelerate the decomposition of condensed-phase HMX by increasing the reaction rate constant and reducing activation barriers.

Single Particle Jumps in Sheared SiO2

NASA Astrophysics Data System (ADS)

McMahon, Sean; Vollmayr-Lee, Katharina; Cookmeyer, Jonathan; Horbach, Juergen

We study the dynamics of a sheared glass via molecular dynamics simulations. Using the BKS potential we simulate the strong glass former SiO2. The system is initially well equilibrated at a high temperature, then quenched to a temperature below the glass transition, and, after a waiting time at the desired low temperature, sheared with constant strain rate. We present preliminary results of an analysis of single particle trajectories of the sheared glass. We acknowledge the support via NSF REU Grant #PHY-1156964, DoD ASSURE program, and NSF-MRI CHE-1229354 as part of the MERCURY high-performance computer consortium. We thank G.P. Shrivastav, Ch. Scherer and B. Temelso.

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.

Performance Simulation of a Flat-Plate Thermoelectric Module Consisting of Square Truncated Pyramid Elements

NASA Astrophysics Data System (ADS)

Oki, Sae; Suzuki, Ryosuke O.

2017-05-01

The performance of a flat-plate thermoelectric (TE) module consisting of square truncated pyramid elements is simulated using commercial software and original TE programs. Assuming that the temperatures of both the hot and cold surfaces are constant, the performance can be varied by changing the element shape and element alignment pattern. When the angle between the edge and the base is 85° and the small square surfaces of all n-type element faces are connected to the low-temperature surface, the efficiency becomes the largest among all the 17 examined shapes and patterns. By changing the shape to match the temperature distribution, the performance of the TE module is maximized.

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations.

PubMed

Wang, Fuping; Chen, Lang; Geng, Deshen; Wu, Junying; Lu, Jianying; Wang, Chen

2018-04-26

Hexanitrohexaazaisowurtzitane (CL-20) has a high detonation velocity and pressure, but its sensitivity is also high, which somewhat limits its applications. Therefore, it is important to understand the mechanism and characteristics of thermal decomposition of CL-20. In this study, a ε-CL-20 supercell was constructed and ReaxFF-lg reactive molecular dynamics simulations were performed to investigate thermal decomposition of ε-CL-20 at various temperatures (2000, 2500, 2750, 3000, 3250, and 3500 K). The mechanism of thermal decomposition of CL-20 was analyzed from the aspects of potential energy evolution, the primary reactions, and the intermediate and final product species. The effect of temperature on thermal decomposition of CL-20 is also discussed. The initial reaction path of thermal decomposition of CL-20 is N-NO 2 cleavage to form NO 2 , followed by C-N cleavage, leading to the destruction of the cage structure. A small number of clusters appear in the early reactions and disappear at the end of the reactions. The initial reaction path of CL-20 decomposition is the same at different temperatures. However, as the temperature increases, the decomposition rate of CL-20 increases and the cage structure is destroyed earlier. The temperature greatly affects the rate constants of H 2 O and N 2 , but it has little effect on the rate constants of CO 2 and H 2 .

The effect of the solar rotational irradiance variation on the middle and upper atmosphere calculated by a three-dimensional chemistry-climate model

NASA Astrophysics Data System (ADS)

Gruzdev, A. N.; Schmidt, H.; Brasseur, G. P.

2009-01-01

This paper analyzes the effects of the solar rotational (27-day) irradiance variations on the chemical composition and temperature of the stratosphere, mesosphere and lower thermosphere as simulated by the three-dimensional chemistry-climate model HAMMONIA. Different methods are used to analyze the model results, including high resolution spectral and cross-spectral techniques. To force the simulations, an idealized irradiance variation with a constant period of 27 days (apparent solar rotation period) and with constant amplitude is used. While the calculated thermal and chemical responses are very distinct and permanent in the upper atmosphere, the responses in the stratosphere and mesosphere vary considerably in time despite the constant forcing. The responses produced by the model exhibit a non-linear behavior: in general, the response sensitivities (not amplitudes) decrease with increasing amplitude of the forcing. In the extratropics the responses are, in general, seasonally dependent with frequently stronger sensitivities in winter than in summer. Amplitude and phase lag of the ozone response in the tropical stratosphere and lower mesosphere are in satisfactory agreement with available observations. The agreement between the calculated and observed temperature response is generally worse than in the case of ozone.

Real-time first-principles simulations of thermionic emission from N-doped diamond surfaces

NASA Astrophysics Data System (ADS)

Shinozaki, Tomoki; Hagiwara, Satoshi; Morioka, Naoya; Kimura, Yuji; Watanabe, Kazuyuki

2018-06-01

We investigate thermionic emission from N-doped C(100) surfaces terminated with H or Li atoms using finite-temperature real-time density functional theory simulations. The current–temperature characteristics are found to follow the Richardson–Dushman (RD) equation, which was derived from a semiclassical theory. However, the Richardson constants are two orders of magnitude smaller than the ideal values from the RD theory. This considerable reduction is attributed primarily to the extremely low transmission probability of electrons from the surfaces toward the vacuum. The present method enables straightforward evaluation of the ideal efficiency of a thermionic energy converter.

Dynamical transition for a particle in a squared Gaussian potential

NASA Astrophysics Data System (ADS)

Touya, C.; Dean, D. S.

2007-02-01

We study the problem of a Brownian particle diffusing in finite dimensions in a potential given by ψ = phi2/2 where phi is Gaussian random field. Exact results for the diffusion constant in the high temperature phase are given in one and two dimensions and it is shown to vanish in a power-law fashion at the dynamical transition temperature. Our results are confronted with numerical simulations where the Gaussian field is constructed, in a standard way, as a sum over random Fourier modes. We show that when the number of Fourier modes is finite the low temperature diffusion constant becomes non-zero and has an Arrhenius form. Thus we have a simple model with a fully understood finite size scaling theory for the dynamical transition. In addition we analyse the nature of the anomalous diffusion in the low temperature regime and show that the anomalous exponent agrees with that predicted by a trap model.

Surface wave effects on water temperature in the Baltic Sea: simulations with the coupled NEMO-WAM model

NASA Astrophysics Data System (ADS)

Alari, Victor; Staneva, Joanna; Breivik, Øyvind; Bidlot, Jean-Raymond; Mogensen, Kristian; Janssen, Peter

2016-08-01

Coupled circulation (NEMO) and wave model (WAM) system was used to study the effects of surface ocean waves on water temperature distribution and heat exchange at regional scale (the Baltic Sea). Four scenarios—including Stokes-Coriolis force, sea-state dependent energy flux (additional turbulent kinetic energy due to breaking waves), sea-state dependent momentum flux and the combination these forcings—were simulated to test the impact of different terms on simulated temperature distribution. The scenario simulations were compared to a control simulation, which included a constant wave-breaking coefficient, but otherwise was without any wave effects. The results indicate a pronounced effect of waves on surface temperature, on the distribution of vertical temperature and on upwelling's. Overall, when all three wave effects were accounted for, did the estimates of temperature improve compared to control simulation. During the summer, the wave-induced water temperature changes were up to 1 °C. In northern parts of the Baltic Sea, a warming of the surface layer occurs in the wave included simulations in summer months. This in turn reduces the cold bias between simulated and measured data, e.g. the control simulation was too cold compared to measurements. The warming is related to sea-state dependent energy flux. This implies that a spatio-temporally varying wave-breaking coefficient is necessary, because it depends on actual sea state. Wave-induced cooling is mostly observed in near-coastal areas and is the result of intensified upwelling in the scenario, when Stokes-Coriolis forcing is accounted for. Accounting for sea-state dependent momentum flux results in modified heat exchange at the water-air boundary which consequently leads to warming of surface water compared to control simulation.

Predict the glass transition temperature of glycerol-water binary cryoprotectant by molecular dynamic simulation.

PubMed

Li, Dai-Xi; Liu, Bao-Lin; Liu, Yi-shu; Chen, Cheng-lung

2008-04-01

Vitrification is proposed to be the best way for the cryopreservation of organs. The glass transition temperature (T(g)) of vitrification solutions is a critical parameter of fundamental importance for cryopreservation by vitrification. The instruments that can detect the thermodynamic, mechanical and dielectric changes of a substance may be used to determine the glass transition temperature. T(g) is usually measured by using differential scanning calorimetry (DSC). In this study, the T(g) of the glycerol-aqueous solution (60%, wt/%) was determined by isothermal-isobaric molecular dynamic simulation (NPT-MD). The software package Discover in Material Studio with the Polymer Consortium Force Field (PCFF) was used for the simulation. The state parameters of heat capacity at constant pressure (C(p)), density (rho), amorphous cell volume (V(cell)) and specific volume (V(specific)) and radial distribution function (rdf) were obtained by NPT-MD in the temperature range of 90-270K. These parameters showed a discontinuity at a specific temperature in the plot of state parameter versus temperature. The temperature at the discontinuity is taken as the simulated T(g) value for glycerol-water binary solution. The T(g) values determined by simulation method were compared with the values in the literatures. The simulation values of T(g) (160.06-167.51K) agree well with the DSC results (163.60-167.10K) and the DMA results (159.00K). We drew the conclusion that molecular dynamic simulation (MDS) is a potential method for investigating the glass transition temperature (T(g)) of glycerol-water binary cryoprotectants and may be used for other vitrification solutions.

Bypassing the malfunction junction in warm dense matter simulations

NASA Astrophysics Data System (ADS)

Cangi, Attila; Pribram-Jones, Aurora

2015-03-01

Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature and high-density conditions. The state-of-the-art approach to model electrons and ions under those conditions is density functional theory molecular dynamics, but this method's computational cost skyrockets as temperatures and densities increase. We propose finite-temperature potential functional theory as an in-principle-exact alternative that suffers no such drawback. In analogy to the zero-temperature theory developed previously, we derive an orbital-free free energy approximation through a coupling-constant formalism. Our density approximation and its associated free energy approximation demonstrate the method's accuracy and efficiency. A.C. has been partially supported by NSF Grant CHE-1112442. A.P.J. is supported by DOE Grant DE-FG02-97ER25308.

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.

Constitutive Model Constants for Al7075-T651 and Al7075-T6

NASA Astrophysics Data System (ADS)

Brar, Nachhatter; Joshi, Vasant; Harris, Bryan

2009-06-01

Aluminum 7075-T651 and 7075-T6 are characterized at quasi-static and high strain rates to determine Johnson-Cook (J-C) strength and fracture model constants. Constitutive model constants are required as input to computer codes to simulate projectile (fragment) impact or similar impact events on structural components made of these material. J-C strength model constants (A, B, n, C, and m) for the two alloys are determined from tension stress-strain data at room and high temperature to 250^oC. J-C strength model constants for Al7075-T651 are: A=527 MPa, B=676 MPa, n=0.71, C=0.017, and m=1.61 and for Al7075-T6: A = 546 MPa, B = 674 MPa, n = 0.72, C = 0.059, and m =1.56. J-C fracture model constants are determined form quasi-static and high strain rate/high temperature tests on notched and smooth tension specimens. J-C fracture model constants for the two alloys are: Al7075-T651; D1 = 0.110, D2 = 0.573, D3= -3.4446, D4 = 0.016, and D 5= 1.099 and Al7075-T6; D1= 0.451 D2= -0.952 D3= -.068, D4 =0.036, and D5 = 0.697.

In Silico Design of Smart Binders to Anthrax PA

DTIC Science & Technology

2012-09-01

nanosecond(ns) molecular dynamics simulation in the NPT ensemble (constant particle number, pressure, and temperature) at 300K, with the CHARMM force...protective antigen (PA). Before the docking runs, the DS23 peptide was simulated using molecular dynamics to generate an ensemble of structures...structure), we do not see a large amount of structural change when using molecular dynamics after Rosetta docking. We note that this RMSD does not take

Influence of Temperature on Frictional Strength and Healing Properties of Water Saturated Granular Fault Gouges During Dynamic Slip Instabilities

NASA Astrophysics Data System (ADS)

Scuderi, M.; Marone, C.

2012-12-01

The seismic potential of faults, as well as mechanical strength and frictional instability are controlled by the evolution of the real contact area within the fault gouge. Fault gouge is characterized by granular and clay rich material, as the result of continuous wear produced by dynamic or quasi-static slip along the fault plane. In this context, water and thermally-activated physicochemical reactions play a fundamental role in controlling the evolution of friction, via asperity contact properties and processes including hydrolytic weakening, adsorption/desorption, and/or intergranular pressure-solution (IPS). To investigate the role of granular processes and temperature in faulting, we performed shear experiments in water-saturated simulated gouges. We sheared layers of synthetic fault gouge composed of soda-lime glass beads (dia. 105-149 mm) in a double direct shear configuration within a true-triaxial pressure vessel under controlled fluid pressure using DI water. Effective normal stress (σn) was kept constant during shear at 5 MPa, and layer thickness was constantly monitored via a DCDT attached to the ram. Shear stress (τ) was applied via a constant shear displacement rate at layers boundaries. We performed velocity step experiments, during which shearing velocity was increased stepwise from 0.3 to 300 μm/s, and slide-hold-slide tests, with hold times from 1 to 1000 s. During each experiment temperature was kept constant at values of 25, 50 and 75C. Our experiments were conducted in a stick-slip sliding regime. At the end of each run, simulated gouge layers were carefully collected and impregnated with epoxy resin for SEM analysis. For all experiments, stress drop (Δτ) decreases roughly linearly with the log of velocity. With increasing temperature Δτ increases and the velocity dependence varies. Frictional healing is characterized by β = 0.023 change in friction per decade at T = 25C, increasing to β = 0.037 at T = 50C. We find that maximum friction (μmax) increases with increasing temperature, as well as the amount of pre-seismic slip and the corresponding layers dilation. In agreement with previous studies, our data suggest that in water saturated simulated gouges, solid-fluid chemical reactions are enhanced by increasing temperature, which may induce plastic flow and/or intergranular pressure solution at grain junction, controlling μmax, stress drop magnitude and frictional healing. Future work will consider the connection between the observed mechanical behavior and the evolution of grain contact properties.

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.

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.

Risk of spring frost to apple production under future climate scenarios: the role of phenological acclimation.

PubMed

Eccel, Emanuele; Rea, Roberto; Caffarra, Amelia; Crisci, Alfonso

2009-05-01

In the context of global warming, the general trend towards earlier flowering dates of many temperate tree species is likely to result in an increased risk of damage from exposure to frost. To test this hypothesis, a phenological model of apple flowering was applied to a temperature series from two locations in an important area for apple production in Europe (Trentino, Italy). Two simulated 50-year climatic projections (A2 and B2 of the Intergovernmental Panel on Climate Change--Special Report on Emission Scenarios) from the HadCM3 general circulation model were statistically downscaled to the two sites. Hourly temperature records over a 40-year period were used as the reference for past climate. In the phenological model, the heat requirement (degree hours) for flowering was parameterized using two approaches; static (constant over time) and dynamic (climate dependent). Parameterisation took into account the trees' adaptation to changing temperatures based on either past instrumental records or the downscaled outputs from the climatic simulations. Flowering dates for the past 40 years and simulated flowering dates for the next 50 years were used in the model. A significant trend towards earlier flowering was clearly detected in the past. This negative trend was also apparent in the simulated data. However, the significance was less apparent when the "dynamic" setting for the degree hours requirement was used in the model. The number of frost episodes and flowering dates, on an annual basis, were graphed to assess the risk of spring frost. Risk analysis confirmed a lower risk of exposure to frost at present than in the past, and probably either constant or a slightly lower risk in future, especially given that physiological processes are expected to acclimate to higher temperatures.

MC3, Version 1

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

Cawkwell, Marc Jon

2016-09-09

The MC3 code is used to perform Monte Carlo simulations in the isothermal-isobaric ensemble (constant number of particles, temperature, and pressure) on molecular crystals. The molecules within the periodic simulation cell are treated as rigid bodies, alleviating the requirement for a complex interatomic potential. Intermolecular interactions are described using generic, atom-centered pair potentials whose parameterization is taken from the literature [D. E. Williams, J. Comput. Chem., 22, 1154 (2001)] and electrostatic interactions arising from atom-centered, fixed, point partial charges. The primary uses of the MC3 code are the computation of i) the temperature and pressure dependence of lattice parameters andmore » thermal expansion coefficients, ii) tensors of elastic constants and compliances via the Parrinello and Rahman’s fluctuation formula [M. Parrinello and A. Rahman, J. Chem. Phys., 76, 2662 (1982)], and iii) the investigation of polymorphic phase transformations. The MC3 code is written in Fortran90 and requires LAPACK and BLAS linear algebra libraries to be linked during compilation. Computationally expensive loops are accelerated using OpenMP.« less

Understanding homogeneous nucleation in solidification of aluminum by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mahata, Avik; Asle Zaeem, Mohsen; Baskes, Michael I.

2018-02-01

Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics simulations utilizing the second nearest neighbor modified embedded atom method potentials. The natural spontaneous homogenous nucleation from the Al melt was produced without any influence of pressure, free surface effects and impurities. Initially isothermal crystal nucleation from undercooled melt was studied at different constant temperatures, and later superheated Al melt was quenched with different cooling rates. The crystal structure of nuclei, critical nucleus size, critical temperature for homogenous nucleation, induction time, and nucleation rate were determined. The quenching simulations clearly revealed three temperature regimes: sub-critical nucleation, super-critical nucleation, and solid-state grain growth regimes. The main crystalline phase was identified as face-centered cubic, but a hexagonal close-packed (hcp) and an amorphous solid phase were also detected. The hcp phase was created due to the formation of stacking faults during solidification of Al melt. By slowing down the cooling rate, the volume fraction of hcp and amorphous phases decreased. After the box was completely solid, grain growth was simulated and the grain growth exponent was determined for different annealing temperatures.

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.

Formability analysis of austenitic stainless steel-304 under warm conditions

NASA Astrophysics Data System (ADS)

Lade, Jayahari; Singh, Swadesh Kumar; Banoth, Balu Naik; Gupta, Amit Kumar

2013-12-01

A warm deep drawing process of austenitic stainless steel-304 (ASS-304) of circular blanks with coupled ther mal analysis is studied in this article. 65 mm blanks were deep drawn at different temperatures and thickness distribution is experimentally measured after cutting the drawn component into two halves. The process is simulated using explicit fin ite element code LS-DYNA. A Barlat 3 parameter model is used in the simulation, as the material is anisotropic up to 30 0°C. Material properties for the simulation are determined at different temperatures using a 5 T UTM coupled with a furn ace. In this analysis constant punch speed and variable blank holder force (BHF) is applied to draw cups without wrinkle.

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios.

PubMed

Lakshmanan, Sandhiya; Pratihar, Subha; Machado, Francisco B C; Hase, William L

2018-05-31

The reaction of 3 CH 2 with 3 O 2 is of fundamental importance in combustion, and the reaction is complex as a result of multiple extremely exothermic product channels. In the present study, direct dynamics simulations were performed to study the reaction on both the singlet and triplet potential energy surfaces (PESs). The simulations were performed at the UM06/6-311++G(d,p) level of theory. Trajectories were calculated at a temperature of 300 K, and all reactive trajectories proceeded through the carbonyl oxide Criegee intermediate, CH 2 OO, on both the singlet and triplet PESs. The triplet surface leads to only one product channel, H 2 CO + O( 3 P), while the singlet surface leads to eight product channels with their relative importance as CO + H 2 O > CO + OH + H ∼ H 2 CO + O( 1 D) > HCO + OH ∼ CO 2 + H 2 ∼ CO + H 2 + O( 1 D) > CO 2 + H + H > HCO + O( 1 D) + H. The reaction on the singlet PES is barrierless, consistent with experiment, and the total rate constant on the singlet surface is (0.93 ± 0.22) × 10 -12 cm 3 molecule -1 s -1 in comparison to the recommended experimental rate constant of 3.3 × 10 -12 cm 3 molecule -1 s -1 . The simulation product yields for the singlet PES are compared with experiment, and the most significant differences are for H, CO 2 , and H 2 O. The reaction on the triplet surface is also barrierless, inconsistent with experiment. A discussion is given of the need for future calculations to address (1) the barrier on the triplet PES for 3 CH 2 + 3 O 2 → 3 CH 2 OO, (2) the temperature dependence of the 3 CH 2 + 3 O 2 reaction rate constant and product branching ratios, and (3) the possible non-RRKM dynamics of the 1 CH 2 OO Criegee intermediate.

Eight-dimensional quantum reaction rate calculations for the H+CH{sub 4} and H{sub 2}+CH{sub 3} reactions on recent potential energy surfaces

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

Zhou, Yong; Zhang, Dong H., E-mail: zhangdh@dicp.ac.cn

2014-11-21

Eight-dimensional (8D) transition-state wave packet simulations have been performed on two latest potential energy surfaces (PES), the Zhou-Fu-Wang-Collins-Zhang (ZFWCZ) PES [Y. Zhou, B. Fu, C. Wang, M. A. Collins, and D. H. Zhang, J. Chem. Phys. 134, 064323 (2011)] and the Xu-Chen-Zhang (XCZ)-neural networks (NN) PES [X. Xu, J. Chen, and D. H. Zhang, Chin. J. Chem. Phys. 27, 373 (2014)]. Reaction rate constants for both the H+CH{sub 4} reaction and the H{sub 2}+CH{sub 3} reaction are calculated. Simulations of the H+CH{sub 4} reaction based on the XCZ-NN PES show that the ZFWCZ PES predicts rate constants with reasonable highmore » accuracy for low temperatures while leads to slightly lower results for high temperatures, in line with the distribution of interpolation error associated with the ZFWCZ PES. The 8D H+CH{sub 4} rate constants derived on the ZFWCZ PES compare well with full-dimensional 12D results based on the equivalent m-ZFWCZ PES, with a maximum relative difference of no more than 20%. Additionally, very good agreement is shown by comparing the 8D XCZ-NN rate constants with the 12D results obtained on the ZFWCZ-WM PES, after considering the difference in static barrier height between these two PESs. The reaction rate constants calculated for the H{sub 2}+CH{sub 3} reaction are found to be in good consistency with experimental observations.« less

Can climate models be tuned to simulate the global mean absolute temperature correctly?

NASA Astrophysics Data System (ADS)

Duan, Q.; Shi, Y.; Gong, W.

2016-12-01

The Inter-government Panel on Climate Change (IPCC) has already issued five assessment reports (ARs), which include the simulation of the past climate and the projection of the future climate under various scenarios. The participating models can simulate reasonably well the trend in global mean temperature change, especially of the last 150 years. However, there is a large, constant discrepancy in terms of global mean absolute temperature simulations over this period. This discrepancy remained in the same range between IPCC-AR4 and IPCC-AR5, which amounts to about 3oC between the coldest model and the warmest model. This discrepancy has great implications to the land processes, particularly the processes related to the cryosphere, and casts doubts over if land-atmosphere-ocean interactions are correctly considered in those models. This presentation aims to explore if this discrepancy can be reduced through model tuning. We present an automatic model calibration strategy to tune the parameters of a climate model so the simulated global mean absolute temperature would match the observed data over the last 150 years. An intermediate complexity model known as LOVECLIM is used in the study. This presentation will show the preliminary results.

Development of measurement simulation of the laser dew-point hygrometer using an optical fiber cable

NASA Astrophysics Data System (ADS)

Matsumoto, Shigeaki

2005-02-01

In order to improve the initial and the response times of the Laser Dew-Point Hygrometer (LDH), the measurement simulation was developed on the basis of the loop computation of the surface temperature of a gold plate for dew depostition, the quantity of deposited dew and the intensity of scattered light from the surface of the plate at time interval of 5 sec during measurement. A more detailed relationship between the surface temperature of the plate and the cooling current, and the time constant of the integrator in the control circuit of the LDH were introduced in the simulation program as a function of atmospheric temperature. The simulation was more close to the actual measurement by the LDH. The simulation results indicated the possibility of improving both the times of teh LDH by the increase of the sensitivity of dew and that of the mass transfer coefficient of dew deposited on the plate surface. It was concluded that the initial and the response times could be improved to below 100sec and 120 sec, respectively in the dew-point range at room temperature, that are almost half of the those times of the original LDH.

Efficient chemical potential evaluation with kinetic Monte Carlo method and non-uniform external potential: Lennard-Jones fluid, liquid, and solid

NASA Astrophysics Data System (ADS)

Ustinov, E. A.

2017-07-01

The aim of this paper is to present a method of a direct evaluation of the chemical potential of fluid, liquid, and solid with kinetic Monte Carlo simulation. The method is illustrated with the 12-6 Lennard-Jones (LJ) system over a wide range of density and temperature. A distinctive feature of the methodology used in the present study is imposing an external potential on the elongated simulation box to split the system into two equilibrium phases, one of which is substantially diluted. This technique provides a reliable direct evaluation of the chemical potential of the whole non-uniform system (including that of the uniformly distributed dense phase in the central zone of the box), which, for example, is impossible in simulation of the uniform crystalline phase. The parameters of the vapor-liquid, liquid-solid, and fluid-solid transitions have been reliably determined. The chemical potential and the pressure are defined as thermodynamically consistent functions of density and temperature separately for the liquid and the solid (FCC) phases. It has been shown that in two-phase systems separated by a flat interface, the crystal melting always occurs at equilibrium conditions. It is also proved that in the limit of zero temperature, the specific heat capacity of an LJ crystal at constant volume is exactly 3Rg (where Rg is the gas constant) without resorting to harmonic oscillators.

Rapid equilibrium sampling initiated from nonequilibrium data.

PubMed

Huang, Xuhui; Bowman, Gregory R; Bacallado, Sergio; Pande, Vijay S

2009-11-24

Simulating the conformational dynamics of biomolecules is extremely difficult due to the rugged nature of their free energy landscapes and multiple long-lived, or metastable, states. Generalized ensemble (GE) algorithms, which have become popular in recent years, attempt to facilitate crossing between states at low temperatures by inducing a random walk in temperature space. Enthalpic barriers may be crossed more easily at high temperatures; however, entropic barriers will become more significant. This poses a problem because the dominant barriers to conformational change are entropic for many biological systems, such as the short RNA hairpin studied here. We present a new efficient algorithm for conformational sampling, called the adaptive seeding method (ASM), which uses nonequilibrium GE simulations to identify the metastable states, and seeds short simulations at constant temperature from each of them to quantitatively determine their equilibrium populations. Thus, the ASM takes advantage of the broad sampling possible with GE algorithms but generally crosses entropic barriers more efficiently during the seeding simulations at low temperature. We show that only local equilibrium is necessary for ASM, so very short seeding simulations may be used. Moreover, the ASM may be used to recover equilibrium properties from existing datasets that failed to converge, and is well suited to running on modern computer clusters.

Modeling of polymer photodegradation for solar cell modules

NASA Technical Reports Server (NTRS)

Somersall, A. C.; Guillet, J. E.

1982-01-01

It was shown that many of the experimental observations in the photooxidation of hydrocarbon polymers can be accounted for with a computer simulation using an elementary mechanistic model with corresponding rate constants for each reaction. For outdoor applications, however, such as in photovoltaics, the variation of temperature must have important effects on the useful lifetimes of such materials. The data bank necessary to replace the isothermal rate constant values with Arrhenius activation parameters: A (the pre-exponential factor) and E (the activation energy) was searched. The best collection of data assembled to data is summarized. Note, however, that the problem is now considerably enlarged since from a theoretical point of view, with 51 of the input variables replaced with 102 parameters. The sensitivity of the overall scheme is such that even after many computer simulations, a successful photooxidation simulation with the expanded variable set was not completed. Many of the species in the complex process undergo a number of competitive pathways, the relative importance of each being often sensitive to small changes in the calculated rate constant values.

Physics Simulation Software for Autonomous Propellant Loading and Gas House Autonomous System Monitoring

NASA Technical Reports Server (NTRS)

Regalado Reyes, Bjorn Constant

2015-01-01

1. Kennedy Space Center (KSC) is developing a mobile launching system with autonomous propellant loading capabilities for liquid-fueled rockets. An autonomous system will be responsible for monitoring and controlling the storage, loading and transferring of cryogenic propellants. The Physics Simulation Software will reproduce the sensor data seen during the delivery of cryogenic fluids including valve positions, pressures, temperatures and flow rates. The simulator will provide insight into the functionality of the propellant systems and demonstrate the effects of potential faults. This will provide verification of the communications protocols and the autonomous system control. 2. The High Pressure Gas Facility (HPGF) stores and distributes hydrogen, nitrogen, helium and high pressure air. The hydrogen and nitrogen are stored in cryogenic liquid state. The cryogenic fluids pose several hazards to operators and the storage and transfer equipment. Constant monitoring of pressures, temperatures and flow rates are required in order to maintain the safety of personnel and equipment during the handling and storage of these commodities. The Gas House Autonomous System Monitoring software will be responsible for constantly observing and recording sensor data, identifying and predicting faults and relaying hazard and operational information to the operators.

Computational study of configurational and vibrational contributions to the thermodynamics of substitutional alloys: The case of Ni3Al

NASA Astrophysics Data System (ADS)

Michelon, M. F.; Antonelli, A.

2010-03-01

We have developed a methodology to study the thermodynamics of order-disorder transformations in n -component substitutional alloys that combines nonequilibrium methods, which can efficiently compute free energies, with Monte Carlo simulations, in which configurational and vibrational degrees of freedom are simultaneously considered on an equal footing basis. Furthermore, with this methodology one can easily perform simulations in the canonical and in the isobaric-isothermal ensembles, which allow the investigation of the bulk volume effect. We have applied this methodology to calculate configurational and vibrational contributions to the entropy of the Ni3Al alloy as functions of temperature. The simulations show that when the volume of the system is kept constant, the vibrational entropy does not change upon transition while constant-pressure calculations indicate that the volume increase at the order-disorder transition causes a vibrational entropy increase of 0.08kB/atom . This is significant when compared to the configurational entropy increase of 0.27kB/atom . Our calculations also indicate that the inclusion of vibrations reduces in about 30% the order-disorder transition temperature determined solely considering the configurational degrees of freedom.

Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide

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

Wang, Xiangyu; Wu, Bin; Gao, Fei

2014-03-01

In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tammanmore » law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a ‘‘strong’’ to ‘‘fragile’’ supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu« less

Structural and Dynamical Properties of Alkaline Earth Metal Halides in Supercritical Water: Effect of Ion Size and Concentration.

PubMed

Keshri, Sonanki; Tembe, B L

2017-11-22

Constant temperature-constant pressure molecular dynamics simulations have been performed for aqueous alkaline earth metal chloride [M 2+ -Cl - (M = Mg, Ca, Sr, and Ba)] solutions over a wide range of concentrations (0.27-5.55 m) in supercritical (SC) and ambient conditions to investigate their structural and dynamical properties. A strong influence of the salt concentration is observed on the ion-ion pair correlation functions in both ambient and SC conditions. In SC conditions, significant clustering is observed in the 0.27 m solution, whereas the reverse situation is observed at room temperature and this is also supported by the residence times of the clusters. The concentration and ion size (cation size) seem to have opposite effects on the average number of hydrogen bonds. The simulation results show that the self-diffusion coefficients of water, cations, and the chloride ion increase with increasing temperature, whereas they decrease with increasing salt concentration. The cluster size distribution shows a strong density dependence in both ambient and SC conditions. In SC conditions, cluster sizes display a near-Gaussian distribution, whereas the distribution decays monotonically in ambient conditions.

Decreasing the Effective Thermal Conductivity in Glass Supported Thermoelectric Layers.

PubMed

Bethke, Kevin; Andrei, Virgil; Rademann, Klaus

2016-01-01

As thermoelectric devices begin to make their way into commercial applications, the emphasis is put on decreasing the thermal conductivity. In this purely theoretical study, finite element analysis is used to determine the effect of a supporting material on the thermal conductivity of a thermoelectric module. The simulations illustrate the heat transfer along a sample, consisting from Cu, Cu2O and PbTe thermoelectric layers on a 1 mm thick Pyrex glass substrate. The influence of two different types of heating, at a constant temperature and at a constant heat flux, is also investigated. It is revealed that the presence of a supporting material plays an important role on lowering the effective thermal conductivity of the layer-substrate ensemble. By using thinner thermoelectric layers the effective thermal conductivity is further reduced, almost down to the value of the glass substrate. As a result, the temperature gradient becomes steeper for a fixed heating temperature, which allows the production of devices with improved performance under certain conditions. Based on the simulation results, we also propose a model for a robust thin film thermoelectric device. With this suggestion, we invite the thermoelectric community to prove the applicability of the presented concept for practical purposes.

Decreasing the Effective Thermal Conductivity in Glass Supported Thermoelectric Layers

PubMed Central

Bethke, Kevin; Andrei, Virgil; Rademann, Klaus

2016-01-01

As thermoelectric devices begin to make their way into commercial applications, the emphasis is put on decreasing the thermal conductivity. In this purely theoretical study, finite element analysis is used to determine the effect of a supporting material on the thermal conductivity of a thermoelectric module. The simulations illustrate the heat transfer along a sample, consisting from Cu, Cu2O and PbTe thermoelectric layers on a 1 mm thick Pyrex glass substrate. The influence of two different types of heating, at a constant temperature and at a constant heat flux, is also investigated. It is revealed that the presence of a supporting material plays an important role on lowering the effective thermal conductivity of the layer-substrate ensemble. By using thinner thermoelectric layers the effective thermal conductivity is further reduced, almost down to the value of the glass substrate. As a result, the temperature gradient becomes steeper for a fixed heating temperature, which allows the production of devices with improved performance under certain conditions. Based on the simulation results, we also propose a model for a robust thin film thermoelectric device. With this suggestion, we invite the thermoelectric community to prove the applicability of the presented concept for practical purposes. PMID:26982458

Stellar models with calibrated convection and temperature stratification from 3D hydrodynamics simulations

NASA Astrophysics Data System (ADS)

Mosumgaard, Jakob Rørsted; Ball, Warrick H.; Aguirre, Víctor Silva; Weiss, Achim; Christensen-Dalsgaard, Jørgen

2018-06-01

Stellar evolution codes play a major role in present-day astrophysics, yet they share common simplifications related to the outer layers of stars. We seek to improve on this by the use of results from realistic and highly detailed 3D hydrodynamics simulations of stellar convection. We implement a temperature stratification extracted directly from the 3D simulations into two stellar evolution codes to replace the simplified atmosphere normally used. Our implementation also contains a non-constant mixing-length parameter, which varies as a function of the stellar surface gravity and temperature - also derived from the 3D simulations. We give a detailed account of our fully consistent implementation and compare to earlier works, and also provide a freely available MESA-module. The evolution of low-mass stars with different masses is investigated, and we present for the first time an asteroseismic analysis of a standard solar model utilising calibrated convection and temperature stratification from 3D simulations. We show that the inclusion of 3D results have an almost insignificant impact on the evolution and structure of stellar models - the largest effect are changes in effective temperature of order 30 K seen in the pre-main sequence and in the red-giant branch. However, this work provides the first step for producing self-consistent evolutionary calculations using fully incorporated 3D atmospheres from on-the-fly interpolation in grids of simulations.

Water boiling inside carbon nanotubes: toward efficient drug release.

PubMed

Chaban, Vitaly V; Prezhdo, Oleg V

2011-07-26

We show using molecular dynamics simulation that spatial confinement of water inside carbon nanotubes (CNTs) substantially increases its boiling temperature and that a small temperature growth above the boiling point dramatically raises the inside pressure. Capillary theory successfully predicts the boiling point elevation down to 2 nm, below which large deviations between the theory and atomistic simulation take place. Water behaves qualitatively different inside narrow CNTs, exhibiting transition into an unusual phase, where pressure is gas-like and grows linearly with temperature, while the diffusion constant is temperature-independent. Precise control over boiling by CNT diameter, together with the rapid growth of inside pressure above the boiling point, suggests a novel drug delivery protocol. Polar drug molecules are packaged inside CNTs; the latter are delivered into living tissues and heated by laser. Solvent boiling facilitates drug release.

Pyrite oxidation under simulated acid rain weathering conditions.

PubMed

Zheng, Kai; Li, Heping; Wang, Luying; Wen, Xiaoying; Liu, Qingyou

2017-09-01

We investigated the electrochemical corrosion behavior of pyrite in simulated acid rain with different acidities and at different temperatures. The cyclic voltammetry, polarization curve, and electrochemical impedance spectroscopy results showed that pyrite has the same electrochemical interaction mechanism under different simulated acid rain conditions, regardless of acidity or environmental temperature. Either stronger acid rain acidity or higher environmental temperature can accelerate pyrite corrosion. Compared with acid rain having a pH of 5.6 at 25 °C, the prompt efficiency of pyrite weathering reached 104.29% as the acid rain pH decreased to 3.6, and it reached 125.31% as environmental temperature increased to 45 °C. Increasing acidity dramatically decreases the charge transfer resistance, and increasing temperature dramatically decreases the passivation film resistance, when other conditions are held constant. Acid rain always causes lower acidity mine drainage, and stronger acidity or high environmental temperatures cause serious acid drainage. The natural parameters of latitude, elevation, and season have considerable influence on pyrite weathering, because temperature is an important influencing factor. These experimental results are of direct significance for the assessment and management of sulfide mineral acid drainage in regions receiving acid rain.

Performance of a hydrogen burner to simulate air entering scramjet combustors. [simulation of total temperature, total pressure, and volume fraction of oxygen of air at flight conditions

NASA Technical Reports Server (NTRS)

Russin, W. R.

1974-01-01

Tests were conducted to determine the performance of a hydrogen burner used to produce a test gas that simulates air entering a scramjet combustor at various flight conditions. The test gas simulates air in that it duplicates the total temperature, total pressure, and the volume fraction of oxygen of air at flight conditions. The main objective of the tests was to determine the performance of the burner as a function of the effective exhaust port area. The conclusions were: (1) pressure oscillations of the chugging type were reduced in amplitude to plus or minus 2 percent of the mean pressure level by proper sizing of hydrogen, oxygen, and air injector flow areas; (2) combustion efficiency remained essentially constant as the exhaust port area was increased by a factor of 3.4; (3) the mean total temperature determined from integrating the exit radial gas property profiles was within plus or minus 5 percent of the theoretical bulk total temperature; (4) the measured exit total temperature profile had a local peak temperature more than 30 percent greater than the theoretical bulk total temperature; and (5) measured heat transfer to the burner liner was 75 percent of that predicted by theory based on a flat radial temperature profile.

Bulk properties and near-critical behaviour of SiO2 fluid

NASA Astrophysics Data System (ADS)

Green, Eleanor C. R.; Artacho, Emilio; Connolly, James A. D.

2018-06-01

Rocky planets and satellites form through impact and accretion processes that often involve silicate fluids at extreme temperatures. First-principles molecular dynamics (FPMD) simulations have been used to investigate the bulk thermodynamic properties of SiO2 fluid at high temperatures (4000-6000 K) and low densities (500-2240 kg m-3), conditions which are relevant to protoplanetary disc condensation. Liquid SiO2 is highly networked at the upper end of this density range, but depolymerises with increasing temperature and volume, in a process characterised by the formation of oxygen-oxygen (Odbnd O) pairs. The onset of vaporisation is closely associated with the depolymerisation process, and is likely to be non-stoichiometric at high temperature, initiated via the exsolution of O2 molecules to leave a Si-enriched fluid. By 6000 K the simulated fluid is supercritical. A large anomaly in the constant-volume heat capacity occurs near the critical temperature. We present tabulated thermodynamic properties for silica fluid that reconcile observations from FPMD simulations with current knowledge of the SiO2 melting curve and experimental Hugoniot curves.

A FEM simulation study of the solid state hydrostatic extrusion of PMMA

NASA Astrophysics Data System (ADS)

Costa, André L. M.; Riffel, Douglas B.; Misiolek, Wojciech Z.; Valberg, Henry S.

2018-05-01

Solid state hydrostatic extrusion (SSHE) of polymers below glass transition temperature is used to obtain highly oriented structures. Experimental studies on the SSHE of polymethyl-methacrylate (PMMA) have been made since early eighties but there is no information on internal temperature, stress and strain distribution. In this work we have made 3D FEM simulations of SSHE of PMMA by using the commercial DEFORM package with experimental flow curves and thermal properties from literature. The initial temperature of tooling and workpiece was 90°C, ram speeds were 1.0 and 10.0 mm/min with extrusion ratio R = 3.0. For a comparative analysis, SSHE simulation of the AA7108 aluminum alloy at 400°C was also performed. These ranges of parameters were chosen in order to encompass the parameters found in previously mentioned experiments. The best correlation with experimental hydrostatic pressure was verified for a shear friction coefficient at the material-conical die interface m = 0.50. Force-displacement curve for PMMA presented a constitutive and thermal softening in contrast to a constant force curve for aluminum. The internal temperature in the deformation zone increased in a characteristic "owl's face" profile in contrast to quasi-constant profile of aluminum alloy. In both PMMA and aluminum the stress is hydrostatic inside the container, but the stress profiles are significantly different inside the deformation zone. As expected, the strain and strain-rate profiles are practically the same for the two materials, but the temperature profile has promoted slightly differences in material flow. The velocity gradient from center to surface is higher in PMMA than aluminum. It's supposed that during hydrostatic extrusion solid PMMA has a characteristic thermally-inducted mechanical behavior.

Simulation Modeling of Zooplankton and Benthos in Reservoirs: Documentation and Development of Model Constructs.

DTIC Science & Technology

1980-03-01

weeks at temperatures of 150 C or higher. Geller noted, "The physiological adaptability of Daphnia to environmental temperature can be fully realized...served in other animals such as the nematode Plectus palustris (Duncan et al. 1974), the gastropod Goniobasis clavaeformis (Elwood and Goldstein 1975...the gastropod Goniobasis clavaeformis A/G remained constant between 118 100 and 20°C (Elwood and Goldstein 1975). Assimilation efficiency also was

Wide-temperature integrated operational amplifier

NASA Technical Reports Server (NTRS)

Mojarradi, Mohammad (Inventor); Levanas, Greg (Inventor); Chen, Yuan (Inventor); Cozy, Raymond S. (Inventor); Greenwell, Robert (Inventor); Terry, Stephen (Inventor); Blalock, Benjamin J. (Inventor)

2009-01-01

The present invention relates to a reference current circuit. The reference circuit comprises a low-level current bias circuit, a voltage proportional-to-absolute temperature generator for creating a proportional-to-absolute temperature voltage (VPTAT), and a MOSFET-based constant-IC regulator circuit. The MOSFET-based constant-IC regulator circuit includes a constant-IC input and constant-IC output. The constant-IC input is electrically connected with the VPTAT generator such that the voltage proportional-to-absolute temperature is the input into the constant-IC regulator circuit. Thus the constant-IC output maintains the constant-IC ratio across any temperature range.

Direct simulation of isothermal-wall supersonic channel flow

NASA Technical Reports Server (NTRS)

Coleman, Gary N.

1993-01-01

The motivation for this work is the fact that in turbulent flows where compressibility effects are important, they are often poorly understood. A few examples of such flows are those associated with astrophysical phenomena and those found in combustion chambers, supersonic diffusers and nozzles, and over high-speed airfoils. For this project, we are primarily interested in compressibility effects near solid surfaces. Our main objective is an improved understanding of the fundamentals of compressible wall-bounded turbulence, which can in turn be used to cast light upon modeling concepts such as the Morkovin hypothesis and the Van Driest transformation. To this end, we have performed a direct numerical simulation (DNS) study of supersonic turbulent flow in a plane channel with constant-temperature walls. All of the relevant spatial and temporal scales are resolved so that no sub grid scale or turbulence model is necessary. The channel geometry was chosen so that finite Mach number effects can be isolated by comparing the present results to well established incompressible channel data. Here the fluid is assumed to be an ideal gas with constant specific heats, constant Prandtl number, and power-law temperature-dependent viscosity. Isothermal-wall boundary conditions are imposed so that a statistically stationary state may be obtained. The flow is driven by a uniform (in space) body force (rather than a mean pressure gradient) to preserve stream wise homogeneity, with the body force defined so that the total mass flux is constant.

Potential of solar-simulator-pumped alexandrite lasers

NASA Technical Reports Server (NTRS)

Deyoung, Russell J.

1990-01-01

An attempt was made to pump an alexandrite laser rod using a Tamarak solar simulator and also a tungsten-halogen lamp. A very low optical laser cavity was used to achieve the threshold minimum pumping-power requirement. Lasing was not achieved. The laser threshold optical-power requirement was calculated to be approximately 626 W/sq cm for a gain length of 7.6 cm, whereas the Tamarak simulator produces 1150 W/sq cm over a gain length of 3.3 cm, which is less than the 1442 W/sq cm required to reach laser threshold. The rod was optically pulsed with 200 msec pulses, which allowed the alexandrite rod to operate at near room temperature. The optical intensity-gain-length product to achieve laser threshold should be approximately 35,244 solar constants-cm. In the present setup, this product was 28,111 solar constants-cm.

Characterization and modelling of the heat transfers in a pilot-scale reactor during composting under forced aeration.

PubMed

de Guardia, A; Petiot, C; Benoist, J C; Druilhe, C

2012-06-01

The paper focused on the modelling of the heat transfers during composting in a pilot-scale reactor under forced aeration. The model took into account the heat production and the transfers by evaporation, convection between material and gas crossing the material, conduction and surface convection between gas and material in bottom and upper parts of the reactor. The model was adjusted thanks to the measurements practised during fifteen composting experiments in which five organic wastes were, each, composted under three constant aeration rates. Heat production was considered proportional to oxygen consumption rate and the enthalpy per mole oxygen consumed was assumed constant. The convective heat transfer coefficients were determined on basis of the continuous measurements of the temperatures of both the lid and the bottom part of the reactor. The model allowed a satisfying prediction of the temperature of the composting material. In most cases, the mean absolute discard between the experimental and the simulated temperatures was inferior to 2.5°C and the peaks of temperature occurred with less than 8h delay. For the half of the experiments the temperature discard between the simulated peak and the experimental one was inferior to 5°C. On basis of the calculation of a stoichiometric production of water through oxidation of the biodegradable organic matter, the simulation of water going out from material as vapour also allowed a rather satisfying prediction of the mass of water in final mixture. The influence of the aeration rate on every type of heat loss was characterized. Finally, the model was used to evaluate the impacts on material temperature caused by the change of the insulation thickness, the ambient temperature, take the lid away, the increase or the decrease of the mass of waste to compost. Copyright © 2012 Elsevier Ltd. All rights reserved.

Characterization and modelling of the heat transfers in a pilot-scale reactor during composting under forced aeration

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

Guardia, A. de, E-mail: amaury.de-guardia@irstea.fr; Universite Europeenne de Bretagne, F-35000 Rennes; Petiot, C.

2012-06-15

The paper focused on the modelling of the heat transfers during composting in a pilot-scale reactor under forced aeration. The model took into account the heat production and the transfers by evaporation, convection between material and gas crossing the material, conduction and surface convection between gas and material in bottom and upper parts of the reactor. The model was adjusted thanks to the measurements practised during fifteen composting experiments in which five organic wastes were, each, composted under three constant aeration rates. Heat production was considered proportional to oxygen consumption rate and the enthalpy per mole oxygen consumed was assumedmore » constant. The convective heat transfer coefficients were determined on basis of the continuous measurements of the temperatures of both the lid and the bottom part of the reactor. The model allowed a satisfying prediction of the temperature of the composting material. In most cases, the mean absolute discard between the experimental and the simulated temperatures was inferior to 2.5 Degree-Sign C and the peaks of temperature occurred with less than 8 h delay. For the half of the experiments the temperature discard between the simulated peak and the experimental one was inferior to 5 Degree-Sign C. On basis of the calculation of a stoichiometric production of water through oxidation of the biodegradable organic matter, the simulation of water going out from material as vapour also allowed a rather satisfying prediction of the mass of water in final mixture. The influence of the aeration rate on every type of heat loss was characterized. Finally, the model was used to evaluate the impacts on material temperature caused by the change of the insulation thickness, the ambient temperature, take the lid away, the increase or the decrease of the mass of waste to compost.« less

The effects of variable biome distribution on global climate.

PubMed

Noever, D A; Brittain, A; Matsos, H C; Baskaran, S; Obenhuber, D

1996-01-01

In projecting climatic adjustments to anthropogenically elevated atmospheric carbon dioxide, most global climate models fix biome distribution to current geographic conditions. Previous biome maps either remain unchanging or shift without taking into account climatic feedbacks such as radiation and temperature. We develop a model that examines the albedo-related effects of biome distribution on global temperature. The model was tested on historical biome changes since 1860 and the results fit both the observed temperature trend and order of magnitude change. The model is then used to generate an optimized future biome distribution that minimizes projected greenhouse effects on global temperature. Because of the complexity of this combinatorial search, an artificial intelligence method, the genetic algorithm, was employed. The method is to adjust biome areas subject to a constant global temperature and total surface area constraint. For regulating global temperature, oceans are found to dominate continental biomes. Algal beds are significant radiative levers as are other carbon intensive biomes including estuaries and tropical deciduous forests. To hold global temperature constant over the next 70 years this simulation requires that deserts decrease and forested areas increase. The effect of biome change on global temperature is revealed as a significant forecasting factor.

Simulation of herbicide degradation in different soils by use of Pedo-transfer functions (PTF) and non-linear kinetics.

PubMed

von Götz, N; Richter, O

1999-03-01

The degradation behaviour of bentazone in 14 different soils was examined at constant temperature and moisture conditions. Two soils were examined at different temperatures. On the basis of these data the influence of soil properties and temperature on degradation was assessed and modelled. Pedo-transfer functions (PTF) in combination with a linear and a non-linear model were found suitable to describe the bentazone degradation in the laboratory as related to soil properties. The linear PTF can be combined with a rate related to the temperature to account for both soil property and temperature influence at the same time.

SEAWAT Version 4: A Computer Program for Simulation of Multi-Species Solute and Heat Transport

USGS Publications Warehouse

Langevin, Christian D.; Thorne, Daniel T.; Dausman, Alyssa M.; Sukop, Michael C.; Guo, Weixing

2008-01-01

The SEAWAT program is a coupled version of MODFLOW and MT3DMS designed to simulate three-dimensional, variable-density, saturated ground-water flow. Flexible equations were added to the program to allow fluid density to be calculated as a function of one or more MT3DMS species. Fluid density may also be calculated as a function of fluid pressure. The effect of fluid viscosity variations on ground-water flow was included as an option. Fluid viscosity can be calculated as a function of one or more MT3DMS species, and the program includes additional functions for representing the dependence on temperature. Although MT3DMS and SEAWAT are not explicitly designed to simulate heat transport, temperature can be simulated as one of the species by entering appropriate transport coefficients. For example, the process of heat conduction is mathematically analogous to Fickian diffusion. Heat conduction can be represented in SEAWAT by assigning a thermal diffusivity for the temperature species (instead of a molecular diffusion coefficient for a solute species). Heat exchange with the solid matrix can be treated in a similar manner by using the mathematically equivalent process of solute sorption. By combining flexible equations for fluid density and viscosity with multi-species transport, SEAWAT Version 4 represents variable-density ground-water flow coupled with multi-species solute and heat transport. SEAWAT Version 4 is based on MODFLOW-2000 and MT3DMS and retains all of the functionality of SEAWAT-2000. SEAWAT Version 4 also supports new simulation options for coupling flow and transport, and for representing constant-head boundaries. In previous versions of SEAWAT, the flow equation was solved for every transport timestep, regardless of whether or not there was a large change in fluid density. A new option was implemented in SEAWAT Version 4 that allows users to control how often the flow field is updated. New options were also implemented for representing constant-head boundaries with the Time-Variant Constant-Head (CHD) Package. These options allow for increased flexibility when using CHD flow boundaries with the zero-dispersive flux solute boundaries implemented by MT3DMS at constant-head cells. This report contains revised input instructions for the MT3DMS Dispersion (DSP) Package, Variable-Density Flow (VDF) Package, Viscosity (VSC) Package, and CHD Package. The report concludes with seven cases of an example problem designed to highlight many of the new features.

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.

Glass transition temperature of polymer nano-composites with polymer and filler interactions

NASA Astrophysics Data System (ADS)

Hagita, Katsumi; Takano, Hiroshi; Doi, Masao; Morita, Hiroshi

2012-02-01

We systematically studied versatile coarse-grained model (bead spring model) to describe filled polymer nano-composites for coarse-grained (Kremer-Grest model) molecular dynamics simulations. This model consists of long polymers, crosslink, and fillers. We used the hollow structure as the filler to describe rigid spherical fillers with small computing costs. Our filler model consists of surface particles of icosahedra fullerene structure C320 and a repulsive force from the center of the filler is applied to the surface particles in order to make a sphere and rigid. The filler's diameter is 12 times of beads of the polymers. As the first test of our model, we study temperature dependence of volumes of periodic boundary conditions under constant pressures through NPT constant Andersen algorithm. It is found that Glass transition temperature (Tg) decrease with increasing filler's volume fraction for the case of repulsive interaction between polymer and fillers and Tg weakly increase for attractive interaction.

Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids

DOE PAGES

Bocharova, V.; Wojnarowska, Z.; Cao, Peng-Fei; ...

2017-11-28

Polymerized ionic liquids (PolyILs) are promising candidates for a wide range of technological applications due to their single ion conductivity and good mechanical properties. Tuning the glass transition temperature (T g) in these materials constitutes a major strategy to improve room temperature conductivity while controlling their mechanical properties. In this paper, we show experimental and simulation results demonstrating that in these materials T g does not follow a universal scaling behavior with the volume of the structural units V m (including monomer and counterion). Instead, T g is significantly influenced by the chain flexibility and polymer dielectric constant. We proposemore » a simplified empirical model that includes the electrostatic interactions and chain flexibility to describe T g in PolyILs. Finally, our model enables design of new functional PolyILs with the desired T g.« less

Influence of Chain Rigidity and Dielectric Constant on the Glass Transition Temperature in Polymerized Ionic Liquids

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

Bocharova, V.; Wojnarowska, Z.; Cao, Peng-Fei

Polymerized ionic liquids (PolyILs) are promising candidates for a wide range of technological applications due to their single ion conductivity and good mechanical properties. Tuning the glass transition temperature (T g) in these materials constitutes a major strategy to improve room temperature conductivity while controlling their mechanical properties. In this paper, we show experimental and simulation results demonstrating that in these materials T g does not follow a universal scaling behavior with the volume of the structural units V m (including monomer and counterion). Instead, T g is significantly influenced by the chain flexibility and polymer dielectric constant. We proposemore » a simplified empirical model that includes the electrostatic interactions and chain flexibility to describe T g in PolyILs. Finally, our model enables design of new functional PolyILs with the desired T g.« less

Do homologous thermophilic-mesophilic proteins exhibit similar structures and dynamics at optimal growth temperatures? A molecular dynamics simulation study.

PubMed

Basu, Sohini; Sen, Srikanta

2013-02-25

Structure and dynamics both are known to be important for the activity of a protein. A fundamental question is whether a thermophilic protein and its mesophilic homologue exhibit similar dynamics at their respective optimal growth temperatures. We have addressed this question by performing molecular dynamics (MD) simulations of a natural mesophilic-thermophilic homologue pair at their respective optimal growth temperatures to compare their structural, dynamical, and solvent properties. The MD simulations were done in explicit aqueous solvent under periodic boundary and constant pressure and temperature (CPT) conditions and continued for 10.0 ns using the same protocol for the two proteins, excepting the temperatures. The trajectories were analyzed to compare the properties of the two proteins. Results indicated that the dynamical behaviors of the two proteins at the respective optimal growth temperatures were remarkably similar. For the common residues in the thermophilic protein, the rms fluctuations have a general trend to be slightly higher compared to that in the mesophilic counterpart. Lindemann parameter values indicated that only a few residues exhibited solid-like dynamics while the protein as a whole appeared as a molten globule in each case. Interestingly, the water-water interaction was found to be strikingly similar in spite of the difference in temperatures while, the protein-water interaction was significantly different in the two simulations.

Modeling the effect of laser heating on the strength and failure of 7075-T6 aluminum

DOE PAGES

Florando, J. N.; Margraf, J. D.; Reus, J. F.; ...

2015-06-06

The effect of rapid laser heating on the response of 7075-T6 aluminum has been characterized using 3-D digital image correlation and a series of thermocouples. The experimental results indicate that as the samples are held under a constant load, the heating from the laser profile causes non-uniform temperature and strain fields, and the strain-rate increases dramatically as the sample nears failure. Simulations have been conducted using the LLNL multi-physics code ALE3D, and compared to the experiments. The strength and failure of the material was modeled using the Johnson–Cook strength and damage models. Here, in order to capture the response, amore » dual-condition criterion was utilized which calibrated one set of parameters to low temperature quasi-static strain rate data, while the other parameter set is calibrated to high temperature high strain rate data. The thermal effects were captured using temperature dependent thermal constants and invoking thermal transport with conduction, convection, and thermal radiation.« less

An improved theoretical electrochemical-thermal modelling of lithium-ion battery packs in electric vehicles

NASA Astrophysics Data System (ADS)

Amiribavandpour, Parisa; Shen, Weixiang; Mu, Daobin; Kapoor, Ajay

2015-06-01

A theoretical electrochemical thermal model combined with a thermal resistive network is proposed to investigate thermal behaviours of a battery pack. The combined model is used to study heat generation and heat dissipation as well as their influences on the temperatures of the battery pack with and without a fan under constant current discharge and variable current discharge based on electric vehicle (EV) driving cycles. The comparison results indicate that the proposed model improves the accuracy in the temperature predication of the battery pack by 2.6 times. Furthermore, a large battery pack with four of the investigated battery packs in series is simulated in the presence of different ambient temperatures. The simulation results show that the temperature of the large battery pack at the end of EV driving cycles can reach to 50 °C or 60 °C in high ambient temperatures. Therefore, thermal management system in EVs is required to maintain the battery pack within the safe temperature range.

Temperature variation and distribution of living cells within tree stems: implications for stem respiration modeling and scale-up.

PubMed

Stockfors, J

2000-09-01

Few studies have examined variation in respiration rates within trees, and even fewer studies have focused on variation caused by within-stem temperature differences. In this study, stem temperatures at 40 positions in the stem of one 30-year-old Norway spruce (Picea abies (L.) Karst.) were measured during 40 days between July 1994 and June 1995. The temperature data were used to simulate variations in respiration rate within the stem. The simulations assumed that the temperature-respiration relationship was constant (Q10 = 2) for all days and all stem positions. Total respiration for the whole stem was calculated by interpolating the temperature between the thermocouples and integrating the respiration rates in three dimensions. Total respiration rate of the stem was then compared to respiration rate scaled up from horizontal planes at the thermocouple heights (40, 140, 240 and 340 cm) on a surface area and on a sapwood volume basis. Simulations were made for three distributions of living cells in the stems: one with a constant 5% fraction of living cells, disregarding depth into the stem; one with a living cell fraction decreasing linearly with depth into the stem; and one with an exponentially decreasing fraction of living cells. Mean temperature variation within the stem was 3.7 degrees C, and was more than 10 degrees C for 8% of the time. The maximum measured temperature difference was 21.5 degrees C. The corresponding mean variation in respiration was 35% and was more than 50% for 24% of the time. Scaling up respiration rates from different heights between 40 and 240 cm to the whole stem produced an error of 2 to 58% for the whole year. For a single sunny day, the error was between 2 and 72%. Thus, within-stem variations in temperature may significantly affect the accuracy of scaling respiration data obtained from small samples to whole trees. A careful choice of chamber position and basis for scaling is necessary to minimize errors from variation in temperature.

Anisotropic effects on constitutive model parameters of aluminum alloys

NASA Astrophysics Data System (ADS)

Brar, Nachhatter S.; Joshi, Vasant S.

2012-03-01

Simulation of low velocity impact on structures or high velocity penetration in armor materials heavily rely on constitutive material models. Model constants are determined from tension, compression or torsion stress-strain at low and high strain rates at different temperatures. These model constants are required input to computer codes (LS-DYNA, DYNA3D or SPH) to accurately simulate fragment impact on structural components made of high strength 7075-T651 aluminum alloy. Johnson- Cook model constants determined for Al7075-T651 alloy bar material failed to simulate correctly the penetration into 1' thick Al-7075-T651plates. When simulation go well beyond minor parameter tweaking and experimental results show drastically different behavior it becomes important to determine constitutive parameters from the actual material used in impact/penetration experiments. To investigate anisotropic effects on the yield/flow stress of this alloy quasi-static and high strain rate tensile tests were performed on specimens fabricated in the longitudinal "L", transverse "T", and thickness "TH" directions of 1' thick Al7075 Plate. While flow stress at a strain rate of ~1/s as well as ~1100/s in the thickness and transverse directions are lower than the longitudinal direction. The flow stress in the bar was comparable to flow stress in the longitudinal direction of the plate. Fracture strain data from notched tensile specimens fabricated in the L, T, and Thickness directions of 1' thick plate are used to derive fracture constants.

Whole Atmosphere Simulation of Anthropogenic Climate Change

NASA Astrophysics Data System (ADS)

Solomon, Stanley C.; Liu, Han-Li; Marsh, Daniel R.; McInerney, Joseph M.; Qian, Liying; Vitt, Francis M.

2018-02-01

We simulated anthropogenic global change through the entire atmosphere, including the thermosphere and ionosphere, using the Whole Atmosphere Community Climate Model-eXtended. The basic result was that even as the lower atmosphere gradually warms, the upper atmosphere rapidly cools. The simulations employed constant low solar activity conditions, to remove the effects of variable solar and geomagnetic activity. Global mean annual mean temperature increased at a rate of +0.2 K/decade at the surface and +0.4 K/decade in the upper troposphere but decreased by about -1 K/decade in the stratosphere-mesosphere and -2.8 K/decade in the thermosphere. Near the mesopause, temperature decreases were small compared to the interannual variation, so trends in that region are uncertain. Results were similar to previous modeling confined to specific atmospheric levels and compared favorably with available measurements. These simulations demonstrate the ability of a single comprehensive numerical model to characterize global change throughout the atmosphere.

A finite element method for the thermochemical decomposition of polymeric materials. II - Carbon phenolic composites

NASA Technical Reports Server (NTRS)

Sullivan, R. M.; Salamon, N. J.

1992-01-01

A previously developed formulation for modeling the thermomechanical behavior of chemically decomposing, polymeric materials is verified by simulating the response of carbon phenolic specimens during two high temperature tests: restrained thermal growth and free thermal expansion. Plane strain and plane stress models are used to simulate the specimen response, respectively. In addition, the influence of the poroelasticity constants upon the specimen response is examined through a series of parametric studies.

Numerical simulation of the world ocean circulation

NASA Technical Reports Server (NTRS)

Takano, K.; Mintz, Y.; Han, Y. J.

1973-01-01

A multi-level model, based on the primitive equations, is developed for simulating the temperature and velocity fields produced in the world ocean by differential heating and surface wind stress. The model ocean has constant depth, free slip at the lower boundary, and neglects momentum advection; so that there is no energy exchange between the barotropic and baroclinic components of the motion, although the former influences the latter through temperature advection. The ocean model was designed to be coupled to the UCLA atmospheric general circulation model, for the study of the dynamics of climate and climate changes. But here, the model is tested by prescribing the observed seasonally varying surface wind stress and the incident solar radiation, the surface air temperature and humidity, cloudiness and the surface wind speed, which, together with the predicted ocean surface temperature, determine the surface flux of radiant energy, sensible heat and latent heat.

Effects of translational and rotational degrees of freedom on properties of the Mercedes–Benz water model

PubMed Central

Urbic, T.; Mohoric, T.

2017-01-01

Non–equilibrium Monte Carlo and molecular dynamics simulations are used to study the effect of translational and rotational degrees of freedom on the structural and thermodynamic properties of the simple Mercedes–Benz water model. We establish a non–equilibrium steady state where rotational and translational temperatures can be tuned. We separately show that Monte Carlo simulations can be used to study non-equilibrium properties if sampling is performed correctly. By holding one of the temperatures constant and varying the other one, we investigate the effect of faster motion in the corresponding degrees of freedom on the properties of the simple water model. In particular, the situation where the rotational temperature exceeded the translational one is mimicking the effects of microwaves on the water model. A decrease of rotational temperature leads to the higher structural order while an increase causes the structure to be more Lennard–Jones fluid like.

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.

Effects of translational and rotational degrees of freedom on properties of the Mercedes-Benz water model

NASA Astrophysics Data System (ADS)

Urbic, T.; Mohoric, T.

2017-03-01

Non-equilibrium Monte Carlo and molecular dynamics simulations are used to study the effect of translational and rotational degrees of freedom on the structural and thermodynamic properties of the simple Mercedes-Benz water model. We establish a non-equilibrium steady state where rotational and translational temperatures can be tuned. We separately show that Monte Carlo simulations can be used to study non-equilibrium properties if sampling is performed correctly. By holding one of the temperatures constant and varying the other one, we investigate the effect of faster motion in the corresponding degrees of freedom on the properties of the simple water model. In particular, the situation where the rotational temperature exceeded the translational one is mimicking the effects of microwaves on the water model. A decrease of rotational temperature leads to the higher structural order while an increase causes the structure to be more Lennard-Jones fluid like.

Response of lead-acid batteries to chopper-controlled discharge: Preliminary results

NASA Technical Reports Server (NTRS)

Cataldo, R. L.

1978-01-01

The preliminary results of simulated electric vehicle, chopper, speed controller discharge of a battery show energy output losses up to 25 percent compared to constant current discharges at the same average discharge current of 100 amperes. These energy losses are manifested as temperature rises during discharge, amounting to a two-fold increase for a 400-ampere pulse compared to the constant current case. Because of the potentially large energy inefficiency, the results suggest that electric vehicle battery/speed controller interaction must be carefully considered in vehicle design.

Response of lead-acid batteries to chopper-controlled discharge

NASA Technical Reports Server (NTRS)

Cataldo, R. L.

1978-01-01

The preliminary results of simulated electric vehicle, chopper, speed controller discharge of a battery show energy output losses at up to 25 percent compared to constant current discharges at the same average discharge current of 100 A. These energy losses are manifested as temperature rises during discharge, amounting to a two-fold increase for a 400-A pulse compared to the constant current case. Because of the potentially large energy inefficiency, the results suggest that electric vehicle battery/speed controller interaction must be carefully considered in vehicle design.

Body temperature stability achieved by the large body mass of sea turtles.

PubMed

Sato, Katsufumi

2014-10-15

To investigate the thermal characteristics of large reptiles living in water, temperature data were continuously recorded from 16 free-ranging loggerhead turtles, Caretta caretta, during internesting periods using data loggers. Core body temperatures were 0.7-1.7°C higher than ambient water temperatures and were kept relatively constant. Unsteady numerical simulations using a spherical thermodynamic model provided mechanistic explanations for these phenomena, and the body temperature responses to fluctuating water temperature can be simply explained by a large body mass with a constant thermal diffusivity and a heat production rate rather than physiological thermoregulation. By contrast, body temperatures increased 2.6-5.1°C in 107-152 min during their emergences to nest on land. The estimated heat production rates on land were 7.4-10.5 times the calculated values in the sea. The theoretical prediction that temperature difference between body and water temperatures would increase according to the body size was confirmed by empirical data recorded from several species of sea turtles. Comparing previously reported data, the internesting intervals of leatherback, green and loggerhead turtles were shorter when the body temperatures were higher. Sea turtles seem to benefit from a passive thermoregulatory strategy, which depends primarily on the physical attributes of their large body masses. © 2014. Published by The Company of Biologists Ltd.

Atomistic simulation of CO2 solubility in poly(ethylene oxide) oligomers

NASA Astrophysics Data System (ADS)

Hong, Bingbing; Panagiotopoulos, Athanassios Z.

2014-06-01

We have performed atomistic molecular dynamics simulations coupled with thermodynamic integration to obtain the excess chemical potential and pressure-composition phase diagrams for CO2 in poly(ethylene oxide) oligomers. Poly(ethylene oxide) dimethyl ether, CH3O(CH2CH2O)nCH3 (PEO for short) is a widely applied physical solvent that forms the major organic constituent of a class of novel nanoparticle-based absorbents. Good predictions were obtained for pressure-composition-density relations for CO2 + PEO oligomers (2 ≤ n ≤ 12), using the Potoff force field for PEO [J. Chem. Phys. 136, 044514 (2012)] together with the TraPPE model for CO2 [AIChE J. 47, 1676 (2001)]. Water effects on Henry's constant of CO2 in PEO have also been investigated. Addition of modest amounts of water in PEO produces a relatively small increase in Henry's constant. Dependence of the calculated Henry's constant on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length.

Simulation of forced convection in a channel with nanofluid by the lattice Boltzmann method

PubMed Central

2013-01-01

This paper presents a numerical study of the thermal performance of fins mounted on the bottom wall of a horizontal channel and cooled with either pure water or an Al2O3-water nanofluid. The bottom wall of the channel is heated at a constant temperature and cooled by mixed convection of laminar flow at a relatively low temperature. The results of the numerical simulation indicate that the heat transfer rate of fins is significantly affected by the Reynolds number (Re) and the thermal conductivity of the fins. The influence of the solid volume fraction on the increase of heat transfer is more noticeable at higher values of the Re. PMID:23594696

Analytical solution and numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe

NASA Astrophysics Data System (ADS)

Cai, Haibing; Xu, Liuxun; Yang, Yugui; Li, Longqi

2018-05-01

Artificial liquid nitrogen freezing technology is widely used in urban underground engineering due to its technical advantages, such as simple freezing system, high freezing speed, low freezing temperature, high strength of frozen soil, and absence of pollution. However, technical difficulties such as undefined range of liquid nitrogen freezing and thickness of frozen wall gradually emerge during the application process. Thus, the analytical solution of the freezing-temperature field of a single pipe is established considering the freezing temperature of soil and the constant temperature of freezing pipe wall. This solution is then applied in a liquid nitrogen freezing project. Calculation results show that the radius of freezing front of liquid nitrogen is proportional to the square root of freezing time. The radius of the freezing front also decreases with decreased the freezing temperature, and the temperature gradient of soil decreases with increased distance from the freezing pipe. The radius of cooling zone in the unfrozen area is approximately four times the radius of the freezing front. Meanwhile, the numerical simulation of the liquid nitrogen freezing-temperature field of a single pipe is conducted using the Abaqus finite-element program. Results show that the numerical simulation of soil temperature distribution law well agrees with the analytical solution, further verifies the reliability of the established analytical solution of the liquid nitrogen freezing-temperature field of a single pipe.

Using canopy resistance for infrared heater control when warming open-field plots

USDA-ARS?s Scientific Manuscript database

Several research groups are using or planning to use arrays of infrared heaters to simulate global warming in open-field plots with a control strategy that involves maintaining a constant rise in canopy temperatures of the heated plots above those of un-heated Reference plots. . However, if the warm...

[Are simple time lags responsible for cyclic variation of population density? : A comparison of laboratory population dynamics of Brachionus calyciflorus pallas (rotatoria) with computer simulations].

PubMed

Halbach, Udo; Burkhardt, Heinz Jürgen

1972-09-01

Laboratory populations of the rotifer Brachionus calyciflorus were cultured at different temperatures (25, 20, 15°C) but otherwise at constant conditions. The population densities showed relatively constant oscillations (Figs. 1 to 3A-C). Amplitudes and frequencies of the oscillations were positively correlated with temperature (Table 1). A test was made, whether the logistic growth function with simple time lag is able to describe the population curves. There are strong similarities between the simulations (Figs. 1-3E) and the real population dynamics if minor adjustments of the empirically determined parameters are made. There-fore it is suggested that time lags are responsible for the observed oscillations. However, the actual time lags probably do not act in the simple manner of the model, because birth and death rates react with different time lags, and both parameters are dependent on individual age and population density. A more complex model, which incorporates these modifications, should lead to a more realistic description of the observed oscillations.

Analysis of Hydrodynamics and Heat Transfer in a Thin Liquid Film Flowing over a Rotating Disk by Integral Method

NASA Technical Reports Server (NTRS)

Basu, S.; Cetegen, B. M.

2005-01-01

An integral analysis of hydrodynamics and heat transfer in a thin liquid film flowing over a rotating disk surface is presented for both constant temperature and constant heat flux boundary conditions. The model is found to capture the correct trends of the liquid film thickness variation over the disk surface and compare reasonably well with experimental results over the range of Reynolds and Rossby numbers covering both inertia and rotation dominated regimes. Nusselt number variation over the disk surface shows two types of behavior. At low rotation rates, the Nusselt number exhibits a radial decay with Nusselt number magnitudes increasing with higher inlet Reynolds number for both constant wall temperature and heat flux cases. At high rotation rates, the Nusselt number profiles exhibit a peak whose location advances radially outward with increasing film Reynolds number or inertia. The results also compare favorably with the full numerical simulation results from an earlier study as well as with the reported experimental results.

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study.

PubMed

Wen, Yushi; Xue, Xianggui; Long, Xinping; Zhang, Chaoyang

2016-06-09

We carried out reactive molecular dynamics simulations by ReaxFF to study the initial events of an insensitive high explosive 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) against various thermal stimuli including constant-temperature heating, programmed heating, and adiabatic heating to simulate TATB suffering from accidental heating in reality. Cluster evolution at the early stage of the thermal decomposition of condensed TATB was the main focus as cluster formation primarily occurs when TATB is heated. The results show that cluster formation is the balance of the competition of intermolecular collision and molecular decomposition of TATB, that is, an appropriate temperature and certain duration are required for cluster formation and preservation. The temperature in the range of 2000-3000 K was found to be optimum for fast formation and a period of preservation. Besides, the intra- and intermolecular H transfers are always favorable, whereas the C-NO2 partition was favorable at high temperature. The simulation results are helpful to deepen the insight into the thermal properties of condensed TATB.

Simulation of action potential propagation in plants.

PubMed

Sukhov, Vladimir; Nerush, Vladimir; Orlova, Lyubov; Vodeneev, Vladimir

2011-12-21

Action potential is considered to be one of the primary responses of a plant to action of various environmental factors. Understanding plant action potential propagation mechanisms requires experimental investigation and simulation; however, a detailed mathematical model of plant electrical signal transmission is absent. Here, the mathematical model of action potential propagation in plants has been worked out. The model is a two-dimensional system of excitable cells; each of them is electrically coupled with four neighboring ones. Ion diffusion between excitable cell apoplast areas is also taken into account. The action potential generation in a single cell has been described on the basis of our previous model. The model simulates active and passive signal transmission well enough. It has been used to analyze theoretically the influence of cell to cell electrical conductivity and H(+)-ATPase activity on the signal transmission in plants. An increase in cell to cell electrical conductivity has been shown to stimulate an increase in the length constant, the action potential propagation velocity and the temperature threshold, while the membrane potential threshold being weakly changed. The growth of H(+)-ATPase activity has been found to induce the increase of temperature and membrane potential thresholds and the reduction of the length constant and the action potential propagation velocity. Copyright © 2011 Elsevier Ltd. All rights reserved.

Dynamic Performance of Maximum Power Point Trackers in TEG Systems Under Rapidly Changing Temperature Conditions

NASA Astrophysics Data System (ADS)

Man, E. A.; Sera, D.; Mathe, L.; Schaltz, E.; Rosendahl, L.

2016-03-01

Characterization of thermoelectric generators (TEG) is widely discussed and equipment has been built that can perform such analysis. One method is often used to perform such characterization: constant temperature with variable thermal power input. Maximum power point tracking (MPPT) methods for TEG systems are mostly tested under steady-state conditions for different constant input temperatures. However, for most TEG applications, the input temperature gradient changes, exposing the MPPT to variable tracking conditions. An example is the exhaust pipe on hybrid vehicles, for which, because of the intermittent operation of the internal combustion engine, the TEG and its MPPT controller are exposed to a cyclic temperature profile. Furthermore, there are no guidelines on how fast the MPPT must be under such dynamic conditions. In the work discussed in this paper, temperature gradients for TEG integrated in several applications were evaluated; the results showed temperature variation up to 5°C/s for TEG systems. Electrical characterization of a calcium-manganese oxide TEG was performed at steady-state for different input temperatures and a maximum temperature of 401°C. By using electrical data from characterization of the oxide module, a solar array simulator was emulated to perform as a TEG. A trapezoidal temperature profile with different gradients was used on the TEG simulator to evaluate the dynamic MPPT efficiency. It is known that the perturb and observe (P&O) algorithm may have difficulty accurately tracking under rapidly changing conditions. To solve this problem, a compromise must be found between the magnitude of the increment and the sampling frequency of the control algorithm. The standard P&O performance was evaluated experimentally by using different temperature gradients for different MPPT sampling frequencies, and efficiency values are provided for all cases. The results showed that a tracking speed of 2.5 Hz can be successfully implemented on a TEG system to provide ˜95% MPPT efficiency when the input temperature is changing at 5°C/s.

Dielectric properties of almond kernels associated with radio frequency and microwave pasteurization

NASA Astrophysics Data System (ADS)

Li, Rui; Zhang, Shuang; Kou, Xiaoxi; Ling, Bo; Wang, Shaojin

2017-02-01

To develop advanced pasteurization treatments based on radio frequency (RF) or microwave (MW) energy, dielectric properties of almond kernels were measured by using an open-ended coaxial-line probe and impedance analyzer at frequencies between 10 and 3000 MHz, moisture contents between 4.2% to 19.6% w.b. and temperatures between 20 and 90 °C. The results showed that both dielectric constant and loss factor of the almond kernels decreased sharply with increasing frequency over the RF range (10-300 MHz), but gradually over the measured MW range (300-3000 MHz). Both dielectric constant and loss factor of almond kernels increased with increasing temperature and moisture content, and largely enhanced at higher temperature and moisture levels. Quadratic polynomial equations were developed to best fit the relationship between dielectric constant or loss factor at 27, 40, 915 or 2450 MHz and sample temperature/moisture content with R2 greater than 0.967. Penetration depth of electromagnetic wave into samples decreased with increasing frequency (27-2450 MHz), moisture content (4.2-19.6% w.b.) and temperature (20-90 °C). The temperature profiles of RF heated almond kernels under three moisture levels were made using experiment and computer simulation based on measured dielectric properties. Based on the result of this study, RF treatment has potential to be practically used for pasteurization of almond kernels with acceptable heating uniformity.

Dielectric properties of almond kernels associated with radio frequency and microwave pasteurization.

PubMed

Li, Rui; Zhang, Shuang; Kou, Xiaoxi; Ling, Bo; Wang, Shaojin

2017-02-10

To develop advanced pasteurization treatments based on radio frequency (RF) or microwave (MW) energy, dielectric properties of almond kernels were measured by using an open-ended coaxial-line probe and impedance analyzer at frequencies between 10 and 3000 MHz, moisture contents between 4.2% to 19.6% w.b. and temperatures between 20 and 90 °C. The results showed that both dielectric constant and loss factor of the almond kernels decreased sharply with increasing frequency over the RF range (10-300 MHz), but gradually over the measured MW range (300-3000 MHz). Both dielectric constant and loss factor of almond kernels increased with increasing temperature and moisture content, and largely enhanced at higher temperature and moisture levels. Quadratic polynomial equations were developed to best fit the relationship between dielectric constant or loss factor at 27, 40, 915 or 2450 MHz and sample temperature/moisture content with R 2 greater than 0.967. Penetration depth of electromagnetic wave into samples decreased with increasing frequency (27-2450 MHz), moisture content (4.2-19.6% w.b.) and temperature (20-90 °C). The temperature profiles of RF heated almond kernels under three moisture levels were made using experiment and computer simulation based on measured dielectric properties. Based on the result of this study, RF treatment has potential to be practically used for pasteurization of almond kernels with acceptable heating uniformity.

Feasibility study of solid oxide fuel cell engines integrated with sprinter gas turbines: Modeling, design and control

NASA Astrophysics Data System (ADS)

Jia, Zhenzhong; Sun, Jing; Dobbs, Herb; King, Joel

2015-02-01

Conventional recuperating solid oxide fuel cell (SOFC)/gas turbine (GT) system suffers from its poor dynamic capability and load following performance. To meet the fast, safe and efficient load following requirements for mobile applications, a sprinter SOFC/GT system concept is proposed in this paper. In the proposed system, an SOFC stack operating at fairly constant temperature provides the baseline power with high efficiency while the fast dynamic capability of the GT-generator is fully explored for fast dynamic load following. System design and control studies have been conducted by using an SOFC/GT system model consisting of experimentally-verified component models. In particular, through analysis of the steady-state simulation results, an SOFC operation strategy is proposed to maintain fairly constant SOFC power (less than 2% power variation) and temperature (less than 2 K temperature variation) over the entire load range. A system design procedure well-suited to the proposed system has also been developed to help determining component sizes and the reference steady-state operation line. In addition, control analysis has been studied for both steady-state and transient operations. Simulation results suggest that the proposed system holds the promise to achieve fast and safe transient operations by taking full advantage of the fast dynamics of the GT-generator.

Solvent Dependence of Double Proton Transfer in the Formic Acid-Formamidine Complex: Path Integral Molecular Dynamics Investigation.

PubMed

Kungwan, Nawee; Ngaojampa, Chanisorn; Ogata, Yudai; Kawatsu, Tsutomu; Oba, Yuki; Kawashima, Yukio; Tachikawa, Masanori

2017-10-05

Solvent dependence of double proton transfer in the formic acid-formamidine (FA-FN) complex at room temperature was investigated by means of ab initio path integral molecular dynamics (AIPIMD) simulation with taking nuclear quantum and thermal effects into account. The conductor-like screening model (COSMO) was applied for solvent effect. In comparison with gas phase, double proton delocalization between two heavy atoms (O and N) in FA-FN were observed with reduced proton transfer barrier height in low dielectric constant medium (<4.8). For dielectric constant medium at 4.8, the chance of finding these two protons are more pronounced due to the solvent effect which completely washes out the proton transfer barrier. In the case of higher dielectric constant medium (>4.8), the ionic species becomes more stable than the neutral ones and the formate anion and formamidium cation are thermodynamically stable. For ab initio molecular dynamics simulation, in low dielectric constant medium (<4.8) a reduction of proton transfer barrier with solvent effect is found to be less pronounced than the AIPIMD due to the absence of nuclear quantum effect. Moreover, the motions of FA-FN complex are significantly different with increasing dielectric constant medium. Such a difference is revealed in detail by the principal component analysis.

Model Stirrer Based on a Multi-Material Turntable for Microwave Processing Materials

PubMed Central

Ye, Jinghua; Hong, Tao; Wu, Yuanyuan; Wu, Li; Liao, Yinhong; Zhu, Huacheng; Yang, Yang; Huang, Kama

2017-01-01

Microwaves have been widely used in the treatment of materials, such as heating, drying, and sterilization. However, the heating in the commonly used microwave applicators is usually uneven. In this paper, a novel multi-material turntable structure is creatively proposed to improve the temperature uniformity in microwave ovens. Three customized turntables consisting of polyethylene (PE) and alumina, PE and aluminum, and alumina and aluminum are, respectively, utilized in a domestic microwave oven in simulation. During the heating process, the processed material is placed on a fixed Teflon bracket which covers the constantly rotating turntable. Experiments are conducted to measure the surface and point temperatures using an infrared thermal imaging camera and optical fibers. Simulated results are compared qualitatively with the measured ones, which verifies the simulated models. Compared with the turntables consisting of a single material, a 26%–47% increase in temperature uniformity from adapting the multi-material turntable can be observed for the microwave-processed materials. PMID:28772457

A general circulation model study of the effects of faster rotation rate, enhanced CO2 concentration, and reduced solar forcing: Implications for the faint young sun paradox

NASA Technical Reports Server (NTRS)

Jenkins, Gregory S.

1993-01-01

Solar energy at the top of the atmosphere (solar constant), rotation rate, and carbon dioxide (CO2) may have varied significantly over Earth's history, especially during the earliest times. The sensitivity of a general circulation model to faster rotation, enhanced CO2 concentration, and reduced solar constant is presented. The control simulation of this study has a solar constant reduced by 10% the present amount, zero land fraction using a swamp ocean surface, CO2 concentrations of 330 ppmv, present-day rotation rate, and is integrated under mean diurnal and seasonal solar forcing. Four sensitivity test are performed under zero land fraction and reduced solar constant conditions by varying the earth's rotation rate atmospheric CO2 concentration and solar constant. The global mean sea surface temperatures (SSTs) compared to the control simulation: were 6.6 K to 12 K higher than the control's global mean temperature of 264.7 K. Sea ice is confined to higher latitudes in each experiment compared to the control, with ice-free areas equatorward of the subtropics. The warm SSTs are associated with a 20% reduction in clouds for the rotation rate experiments and higher CO2 concentrations in the other experiments. These results are in contrast to previous studies that have used energy balance and radiative convective models. Previous studies required a much larger atmospheric CO2 increase to prevent an ice-covered Earth. The results of the study, suggest that because of its possible feedback with clouds, the general circulation of the atmosphere should be taken into account in understanding the climate of early Earth. While higher CO2 concentrations are likely in view of the results, very large atmospheric CO2 concentrations may not be necessary to counterbalance the lower solar constant that existed early in Earth's history.

Photolysis of 2,4,6-trinitrotoluene in seawater and estuary water: Impact of pH, temperature, salinity, and dissolved organic matter.

PubMed

Luning Prak, Dianne J; Breuer, James E T; Rios, Evelyn A; Jedlicka, Erin E; O'Sullivan, Daniel W

2017-01-30

The influence of salinity, pH, temperature, and dissolved organic matter on the photolysis rate of 2,4,6-trinitrotoluene (TNT) in marine, estuary, and laboratory-prepared waters was studied using a Suntest CPS+® solar simulator equipped with optical filters. TNT degradation rates were determined using HPLC analysis, and products were identified using LC/MS. Minimal or no TNT photolysis occurred under a 395-nm long pass filter, but under a 295-nm filter, first-order TNT degradation rate constants and apparent quantum yields increased with increasing salinity in both natural and artificial seawater. TNT rate constants increased slightly with increasing temperature (10 to 32°C) but did not change significantly with pH (6.4 to 8.1). The addition of dissolved organic matter (up to 5mg/L) to ultrapure water, artificial seawater, and natural seawater increased the TNT photolysis rate constant. Products formed by TNT photolysis in natural seawater were determined to be 2,4,6-trinitrobenzaldehyde, 1,3,5-trinitrobenzene, 2,4,6-trinitrobenzoic acid, and 2-amino-4,6-dinitrobenzoic acid. Published by Elsevier Ltd.

Predicting chemical degradation during storage from two successive concentration ratios: Theoretical investigation.

PubMed

Peleg, Micha; Normand, Mark D

2015-09-01

When a vitamin's, pigment's or other food component's chemical degradation follows a known fixed order kinetics, and its rate constant's temperature-dependence follows a two parameter model, then, at least theoretically, it is possible to extract these two parameters from two successive experimental concentration ratios determined during the food's non-isothermal storage. This requires numerical solution of two simultaneous equations, themselves the numerical solutions of two differential rate equations, with a program especially developed for the purpose. Once calculated, these parameters can be used to reconstruct the entire degradation curve for the particular temperature history and predict the degradation curves for other temperature histories. The concept and computation method were tested with simulated degradation under rising and/or falling oscillating temperature conditions, employing the exponential model to characterize the rate constant's temperature-dependence. In computer simulations, the method's predictions were robust against minor errors in the two concentration ratios. The program to do the calculations was posted as freeware on the Internet. The temperature profile can be entered as an algebraic expression that can include 'If' statements, or as an imported digitized time-temperature data file, to be converted into an Interpolating Function by the program. The numerical solution of the two simultaneous equations requires close initial guesses of the exponential model's parameters. Programs were devised to obtain these initial values by matching the two experimental concentration ratios with a generated degradation curve whose parameters can be varied manually with sliders on the screen. These programs too were made available as freeware on the Internet and were tested with published data on vitamin A. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theoretical Study on the Dynamics of the Reaction of HNO((1)A') with HO2((2)A″).

PubMed

Mousavipour, S Hosein; Asemani, S Somayeh

2015-06-04

We used stochastic one-dimensional chemical master equation (CME) simulation to gain insight into the dynamics of the reaction of HNO((1)A') with HO2((2)A″). The reaction takes place over a multiwell, multichannel potential energy surface that is based on the computations at the CBS-QB3 level of theory. The calculated multipath potential energy surface consists of three potential wells and three van der Waals complexes. In solving the master equation, the Lennard-Jones potential is used to model the collision between the collider gases. The fractional population of different intermediates and products in the early stages of the reaction is examined to determine the role of the energized intermediates and van der Waals complexes on the kinetics of the title reaction. The major products of the title reaction at lower temperatures are OH, HNO2, HNOH, and O2(X(3)Σg(-)). The temperature- and pressure-dependence of the reaction over a wide range of temperature (300-3000 K) and pressure (0.1-2000 Torr) are studied. No sign of pressure dependence was being observed for the title reaction over the stated range of pressure. The calculated rate constants from the CME simulation are compared with those obtained from the RRKM-SSA method that is based on strong collision assumption. Our results indicate that the strong collision assumption increases the calculated rate constant for the formation of the main products (HNO2 + OH) by a factor of 2 at 300 K and 1 atm pressure, compared to the results of CME simulation, although the results are in good agreement at higher temperatures.

Optical fiber evanescent absorption sensors for high-temperature gas sensing in advanced coal-fired power plants

NASA Astrophysics Data System (ADS)

Buric, Michael P.; Ohodnicky, Paul R.; Duy, Janice

2012-10-01

Modern advanced energy systems such as coal-fired power plants, gasifiers, or similar infrastructure present some of the most challenging harsh environments for sensors. The power industry would benefit from new, ultra-high temperature devices capable of surviving in hot and corrosive environments for embedded sensing at the highest value locations. For these applications, we are currently exploring optical fiber evanescent wave absorption spectroscopy (EWAS) based sensors consisting of high temperature core materials integrated with novel high temperature gas sensitive cladding materials. Mathematical simulations can be used to assist in sensor development efforts, and we describe a simulation code that assumes a single thick cladding layer with gas sensitive optical constants. Recent work has demonstrated that Au nanoparticle-incorporated metal oxides show a potentially useful response for high temperature optical gas sensing applications through the sensitivity of the localized surface plasmon resonance absorption peak to ambient atmospheric conditions. Hence, the simulation code has been applied to understand how such a response can be exploited in an optical fiber based EWAS sensor configuration. We demonstrate that interrogation can be used to optimize the sensing response in such materials.

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2.

PubMed

Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul; Glarborg, Peter

2015-07-16

A detailed mechanism for the thermal decomposition and oxidation of the flame intermediate glyoxal (OCHCHO) has been assembled from available theoretical and experimental literature data. The modeling capabilities of this extensive mechanism have been tested by simulating experimental HCO profiles measured at intermediate and high temperatures in previous glyoxal photolysis and pyrolysis studies. Additionally, new experiments on glyoxal pyrolysis and oxidation have been performed with glyoxal and glyoxal/oxygen mixtures in Ar behind shock waves at temperatures of 1285-1760 K at two different total density ranges. HCO concentration-time profiles have been detected by frequency modulation spectroscopy at a wavelength of λ = 614.752 nm. The temperature range of available direct rate constant data of the high-temperature key reaction HCO + O2 → CO + HO2 has been extended up to 1705 K and confirms a temperature dependence consistent with a dominating direct abstraction channel. Taking into account available literature data obtained at lower temperatures, the following rate constant expression is recommended over the temperature range 295 K < T < 1705 K: k1/(cm(3) mol(-1) s(-1)) = 6.92 × 10(6) × T(1.90) × exp(+5.73 kJ/mol/RT). At intermediate temperatures, the reaction OCHCHO + HO2 becomes more important. A detailed reanalysis of previous experimental data as well as more recent theoretical predictions favor the formation of a recombination product in contrast to the formerly assumed dominating and fast OH-forming channel. Modeling results of the present study support the formation of HOCH(OO)CHO and provide a 2 orders of magnitude lower rate constant estimate for the OH channel. Hence, low-temperature generation of chain carriers has to be attributed to secondary reactions of HOCH(OO)CHO.

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

PubMed Central

Bauer, Brad A.; Patel, Sandeep

2009-01-01

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of Tc=623 K, ρc=0.351 g∕cm3, and Pc=250.9 atm, which are in good agreement with experimental values of Tc=647.1 K, ρc=0.322 g∕cm3, and Pc=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (Tc=631 K and ρc=0.308 g∕cm3). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300–450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended. PMID:19725623

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model.

PubMed

Bauer, Brad A; Patel, Sandeep

2009-08-28

We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to the dispersion component of classical force field models of interactions, and we explore the effect of incorporating this connection explicitly on properties along the liquid-vapor coexistence curve of pure water. Parametrized to reproduce condensed-phase liquid water properties at 298 K, the TIP4P-QDP-LJ model predicts density, enthalpy of vaporization, self-diffusion constant, and the dielectric constant at ambient conditions to about the same accuracy as TIP4P-QDP but shows remarkable improvement in reproducing the liquid-vapor coexistence curve. TIP4P-QDP-LJ predicts critical constants of T(c)=623 K, rho(c)=0.351 g/cm(3), and P(c)=250.9 atm, which are in good agreement with experimental values of T(c)=647.1 K, rho(c)=0.322 g/cm(3), and P(c)=218 atm, respectively. Applying a scaling factor correction (obtained by fitting the experimental vapor-liquid equilibrium data to the law of rectilinear diameters using a three-term Wegner expansion) the model predicts critical constants (T(c)=631 K and rho(c)=0.308 g/cm(3)). Dependence of enthalpy of vaporization, self-diffusion constant, surface tension, and dielectric constant on temperature are shown to reproduce experimental trends. We also explore the interfacial potential drop across the liquid-vapor interface for the temperatures studied. The interfacial potential demonstrates little temperature dependence at lower temperatures (300-450 K) and significantly enhanced (exponential) dependence at elevated temperatures. Terms arising from the decomposition of the interfacial potential into dipole and quadrupole contributions are shown to monotonically approach zero as the temperature approaches the critical temperature. Results of this study suggest that self-consistently treating the coupling of phase-dependent polarizability with dispersion interactions in classical water force fields may be an important effect for the extension of polarizable water force fields to reproduce properties along the liquid-vapor coexistence envelope as well as near critical conditions. More importantly, the present study demonstrates the rather remarkable transferability of a water model parametrized to a single state point to other thermodynamic states. Further studies are recommended.

Numerical modeling of coronal mass ejections based on various pre-event model atmospheres

NASA Technical Reports Server (NTRS)

Suess, S. T.; Wang, A. H.; Wu, S. T.; Poletto, G.

1994-01-01

We examine how the initial state (pre-event corona) affects the numerical MHD simulation for a coronal mass ejection (CME). Earlier simulations based on a pre-event corona with a homogeneous density and temperature distribution at lower boundary (i.e. solar surface) have been used to analyze the role of streamer properties in determining the characteristics of loop-like transients. The present paper extends these studies to show how a broader class of global coronal properties leads not only to different types of CME's, but also modifies the adjacent quiet corona and/or coronal holes. We consider four pre-event coronal cases: (1) Constant boundary conditions and a polytropic gas with gamma = 1.05; (2) Non-constant (latitude dependent) boundary conditions and a polytropic gas with gamma = 1.05; (3) Constant boundary conditions with a volumetric energy source and gamma = 1.67; (4) Non-constant (latitude dependent) boundary conditions with a volumetric energy source and gamma = 1.67. In all models, the pre-event magnetic fields separate the corona into closed field regions (streamers) and open field regions. The CME's initiation is simulated by introducing at the base of the corona, within the streamer region, a standard pressure pulse and velocity change. Boundary values are determined using MHD characteristic theory. The simulations show how different CME's, including loop-like transients, clouds, and bright rays, might occur. There are significant new features in comparison to published results. We conclude that the pre-event corona is a crucial factor in dictating CME's properties.

Numerical Modeling of Coronal Mass Ejections Based on Various Pre-event Model Atmospheres

NASA Technical Reports Server (NTRS)

Wang, A. H.; Wu, S. T.; Suess, S. T.; Poletto, G.

1995-01-01

We examine how the initial state (pre-event corona) affects the numerical MHD simulation for a coronal mass ejection (CME). Earlier simulations based on a pre-event corona with a homogeneous density and temperature distribution, at the lower boundary (i.e., solar surface) have been used to analyze the role of streamer properties in determining the characteristics of loop-like transients. The present paper extends these studies to show how a broader class of global coronal properties leads not only to different types of CME's, but also modifies the adjacent quiet corona and/or coronal holes. We consider four pre-event coronal cases: (1) constant boundary conditions and a polytropic gas with gamma = 1.05; (2) non-constant (latitude dependent) boundary conditions and a polytropic gas with gamma = 1.05; (3) constant boundary conditions with a volumetric energy source and gamma = 1.67; (4) non-constant (latitude dependent) boundary conditions with a volumetric energy source and gamma = 1.67. In all models, the pre-event magnetic fields separate the corona into closed field regions (streamers) and open field regions. The CME's initiation is simulated by introducing at the base of the corona, within the streamer region, a standard pressure pulse and velocity change. Boundary values are determined using magnetohydrodynamic (MHD) characteristic theory. The simulations show how different CME's, including loop-like transients, clouds and bright rays, might occur. There are significant new features in comparison to published results. We conclude that the pre-event corona is a crucial factor in dictating CME's properties.

Multispectral pyrometry for surface temperature measurement of oxidized Zircaloy claddings

NASA Astrophysics Data System (ADS)

Bouvry, B.; Cheymol, G.; Ramiandrisoa, L.; Javaudin, B.; Gallou, C.; Maskrot, H.; Horny, N.; Duvaut, T.; Destouches, C.; Ferry, L.; Gonnier, C.

2017-06-01

Non-contact temperature measurement in a nuclear reactor is still a huge challenge because of the numerous constraints to consider, such as the high temperature, the steam atmosphere, and irradiation. A device is currently developed at CEA to study the nuclear fuel claddings behavior during a Loss-of-Coolant Accident. As a first step of development, we designed and tested an optical pyrometry procedure to measure the surface temperature of nuclear fuel claddings without any contact, under air, in the temperature range 700-850 °C. The temperature of Zircaloy-4 cladding samples was retrieved at various temperature levels. We used Multispectral Radiation Thermometry with the hypothesis of a constant emissivity profile in the spectral ranges 1-1.3 μm and 1.45-1.6 μm. To allow for comparisons, a reference temperature was provided by a thermocouple welded on the cladding surface. Because of thermal losses induced by the presence of the thermocouple, a heat transfer simulation was also performed to estimate the bias. We found a good agreement between the pyrometry measurement and the temperature reference, validating the constant emissivity profile hypothesis used in the MRT estimation. The expanded measurement uncertainty (k = 2) of the temperature obtained by the pyrometry method was ±4 °C, for temperatures between 700 and 850 °C. Emissivity values, between 0.86 and 0.91 were obtained.

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

Simulating natural light and temperature cycles in the laboratory reveals differential effects on activity/rest rhythm of four Drosophilids.

PubMed

Prabhakaran, Priya M; Sheeba, Vasu

2014-10-01

Recent studies under semi-natural conditions have revealed various unique features of activity/rest rhythms in Drosophilids that differ from those under standard laboratory conditions. An additional afternoon peak (A-peak) has been reported for Drosophila melanogaster and another species D. malerkotliana while D. ananassae exhibited mostly unimodal diurnal activity. To tease apart the role of light and temperature in mediating these species-specific behaviours of four Drosophilid species D. melanogaster, D. malerkotliana, D. ananassae, and Zaprionus indianus we simulated gradual natural light and/or temperature cycles conditions in laboratory. The pattern observed under semi-natural conditions could be reproduced in the laboratory for all the species under a variety of simulated conditions. D. melanogaster and D. malerkotliana showed similar patterns where as D. ananassae consistently exhibited predominant morning activity under almost all regimes. Z. indianus showed clearly rhythmic activity mostly when temperature cycles were provided. We find that gradually changing light intensities reaching a sufficiently high peak value can elicit A-peak in D. melanogaster, D. malerkotliana, and D. ananassae even at mild ambient temperature. Furthermore, we show that high mid-day temperature could induce A-peak in all species even under constant light conditions suggesting that this A-peak is likely to be a stress response.

Freezing Transition Studies Through Constrained Cell Model Simulation

NASA Astrophysics Data System (ADS)

Nayhouse, Michael; Kwon, Joseph Sang-Il; Heng, Vincent R.; Amlani, Ankur M.; Orkoulas, G.

2014-10-01

In the present work, a simulation method based on cell models is used to deduce the fluid-solid transition of a system of particles that interact via a pair potential, , which is of the form with . The simulations are implemented under constant-pressure conditions on a generalized version of the constrained cell model. The constrained cell model is constructed by dividing the volume into Wigner-Seitz cells and confining each particle in a single cell. This model is a special case of a more general cell model which is formed by introducing an additional field variable that controls the number of particles per cell and, thus, the relative stability of the solid against the fluid phase. High field values force configurations with one particle per cell and thus favor the solid phase. Fluid-solid coexistence on the isotherm that corresponds to a reduced temperature of 2 is determined from constant-pressure simulations of the generalized cell model using tempering and histogram reweighting techniques. The entire fluid-solid phase boundary is determined through a thermodynamic integration technique based on histogram reweighting, using the previous coexistence point as a reference point. The vapor-liquid phase diagram is obtained from constant-pressure simulations of the unconstrained system using tempering and histogram reweighting. The phase diagram of the system is found to contain a stable critical point and a triple point. The phase diagram of the corresponding constrained cell model is also found to contain both a stable critical point and a triple point.

Spectroscopic Observation of the Stardust Re-Entry in the Near UV with SLIT: Deduction of Surface Temperatures and Plasma Radiation

NASA Technical Reports Server (NTRS)

Winter, Michael W.; Trumble, Kerry A.

2010-01-01

Thermal radiation of the heat-shield and the emission of the post-shock layer around the Stardust capsule, during its re-entry, were detected by a NASA-led observation campaign aboard NASA's DC-8 airborne observatory involving teams from several nations. The German SLIT experiment used a conventional spectrometer, in a Czerny-Turner configuration (300 mm focal length and a 600 lines/mm grating), fed by fiber optics, to cover a wavelength range from 324 nm to 456 nm with a pixel resolution of 0.08 nm. The reentering spacecraft was tracked m uansuinaglly a camera with a view angle of 20 degrees, and light from the capsule was collected using a small mirror telescope with a view angle of only 0.45 degrees. Data were gathered with a measurement frequency of 5 Hz in a 30-second time interval around the point of maximum heating until the capsule left the field of view. The emission of CN (as a major ablation product), N2(+) and different atoms were monitored successfully during that time. Due to the nature of the experimental set up, spatial resolution of the radiation field was not possible. Therefore, all measured values represent an integration of radiation from the visible part of the glowing heat shield, and from the plasma in the post-shock region. Further, due to challenges in tracking not every spectrum gathered contained data. The measured spectra can be split up into two parts: (i) continuum spectra which represent a superposition of the heat shield radiation and the continuum radiation of potential dust particles in the plasma, and (ii) line spectra from the plasma in the shock layer. Planck temperatures (interpreted as the surface temperatures of the Stardust heat shield) were determined assuming either a constant surface temperature, or a temperature distribution deduced from numerical simulation. The constant surface temperatures are in good agreement with numerical simulations, but the peak values at the stagnation point are significantly lower than those in the numerical simulation if a temperature distribution over the surface is assumed. Emission bands of CN and N2(+) were tracked along the visible trajectory and compared to a spectral simulation with satisfying agreement. Values for the integrated radiation of the transitions of interest for these species were extracted from this comparison.

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.

Simulation of Oil Palm Shell Pyrolysis to Produce Bio-Oil with Self-Pyrolysis Reactor

NASA Astrophysics Data System (ADS)

Fika, R.; Nelwan, L. O.; Yulianto, M.

2018-05-01

A new self-pyrolysis reactor was designed to reduce the utilization of electric heater due to the energy saving for the production of bio-oil from oil palm shell. The yield of the bio- oil was then evaluated with the developed mathematical model by Sharma [1] with the characteristic of oil palm shell [2]. During the simulation, the temperature on the combustion chamber on the release of the bio-oil was utilized to determine the volatile composition from the combustion of the oil palm shell as fuel. The mass flow was assumed constant for three experiments. The model resulted in a significant difference between the simulated bio-oil and experiments. The bio-oil yields from the simulation were 22.01, 16.36, and 21.89 % (d.b.) meanwhile the experimental yields were 10.23, 9.82, and 8.41% (d.b.). The char yield varied from 30.7 % (d.b.) from the simulation to 40.9 % (d.b.) from the experiment. This phenomenon was due to the development of process temperature over time which was not considered as one of the influential factors in producing volatile matters on the simulation model. Meanwhile the real experiments highly relied on the process conditions (reactor type, temperature over time, gas flow). There was also possibilities of the occurrence of the gasification inside the reactor which caused the liquid yield was not as high as simulated. Further simulation model research on producing the bio-oil yield will be needed to predict the optimum condition and temperature development on the newly self-pyrolysis reactor.

Simulation of the temperature distribution in crystals grown by Czochralski method

NASA Technical Reports Server (NTRS)

Dudokovic, M. P.; Ramachandran, P. A.

1985-01-01

Production of perfect crystals, free of residual strain and dislocations and with prescribed dopant concentration, by the Czochralski method is possible only if the complex, interacting phenomena that affect crystal growth in a Cz-puller are fully understood and quantified. Natural and forced convection in the melt, thermocapillary effect and heat transfer in and around the crystal affect its growth rate, the shape of the crystal-melt interface and the temperature gradients in the crystal. The heat transfer problem in the crystal and between the crystal and all other surfaces present in the crystal pulling apparatus are discussed at length. A simulation and computer algorithm are used, based on the following assumptions: (1) only conduction occurs in the crystal (experimentally determined conductivity as a function of temperature is used), (2) melt temperature and the melt-crystal heat transfer coefficient are available (either as constant values or functions of radial position), (3) pseudo-steady state is achieved with respect to temperature gradients, (4) crystal radius is fixed, and (5) both direct and reflected radiation exchange occurs among all surfaces at various temperatures in the crystal puller enclosure.

Laser induced heating of coated carbon steel sheets: Consideration of melting and Marangoni flow

NASA Astrophysics Data System (ADS)

Shuja, S. Z.; Yilbas, B. S.

2013-04-01

Laser induced melting of coated carbon steel workpiece is simulated. The coating materials include tungsten carbide, alumina, and boron are incorporated in the simulations. The coating thickness is kept constant at 7.5 μm in the analysis. The enthalpy porosity method is used to account for the phase change in the irradiated region. The study is extended to include the influence of laser intensity transverse mode pattern (β) on the resulting melting characteristics. It is found that peak temperature predicted at the surface is higher for alumina and boron coatings than that of tungsten carbide coating. The influence of the laser intensity transverse mode pattern on the melting characteristics is considerable. Surface temperature predicted agrees with the thermocouple data.

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization

NASA Astrophysics Data System (ADS)

Venkataraman, Ajey; Shade, Paul A.; Adebisi, R.; Sathish, S.; Pilchak, Adam L.; Viswanathan, G. Babu; Brandes, Matt C.; Mills, Michael J.; Sangid, Michael D.

2017-05-01

Ti-7Al is a good model material for mimicking the α phase response of near- α and α+ β phases of many widely used titanium-based engineering alloys, including Ti-6Al-4V. In this study, three model structures of Ti-7Al are investigated using atomistic simulations by varying the Ti and Al atom positions within the crystalline lattice. These atomic arrangements are based on transmission electron microscopy observations of short-range order. The elastic constants of the three model structures considered are calculated using molecular dynamics simulations. Resonant ultrasound spectroscopy experiments are conducted to obtain the elastic constants at room temperature and a good agreement is found between the simulation and experimental results, providing confidence that the model structures are reasonable. Additionally, energy barriers for crystalline slip are established for these structures by means of calculating the γ-surfaces for different slip systems. Finally, the positions of Al atoms in regards to solid solution strengthening are studied using density functional theory simulations, which demonstrate a higher energy barrier for slip when the Al solute atom is closer to (or at) the fault plane. These results provide quantitative insights into the deformation mechanisms of this alloy.

New Insights in Tropospheric Ozone and its Variability

NASA Technical Reports Server (NTRS)

Oman, Luke D.; Douglass, Anne R.; Ziemke, Jerry R.; Rodriquez, Jose M.

2011-01-01

We have produced time-slice simulations using the Goddard Earth Observing System Version 5 (GEOS-5) coupled to a comprehensive stratospheric and tropospheric chemical mechanism. These simulations are forced with observed sea surface temperatures over the past 25 years and use constant specified surface emissions, thereby providing a measure of the dynamically controlled ozone response. We examine the model performance in simulating tropospheric ozone and its variability. Here we show targeted comparisons results from our simulations with a multi-decadal tropical tropospheric column ozone dataset obtained from satellite observations of total column ozone. We use SHADOZ ozonesondes to gain insight into the observed vertical response and compare with the simulated vertical structure. This work includes but is not limited to ENSO related variability.

Lattice Boltzmann simulations of heat transfer in fully developed periodic incompressible flows

NASA Astrophysics Data System (ADS)

Wang, Zimeng; Shang, Helen; Zhang, Junfeng

2017-06-01

Flow and heat transfer in periodic structures are of great interest for many applications. In this paper, we carefully examine the periodic features of fully developed periodic incompressible thermal flows, and incorporate them in the lattice Boltzmann method (LBM) for flow and heat transfer simulations. Two numerical approaches, the distribution modification (DM) approach and the source term (ST) approach, are proposed; and they can both be used for periodic thermal flows with constant wall temperature (CWT) and surface heat flux boundary conditions. However, the DM approach might be more efficient, especially for CWT systems since the ST approach requires calculations of the streamwise temperature gradient at all lattice nodes. Several example simulations are conducted, including flows through flat and wavy channels and flows through a square array with circular cylinders. Results are compared to analytical solutions, previous studies, and our own LBM calculations using different simulation techniques (i.e., the one-module simulation vs. the two-module simulation, and the DM approach vs. the ST approach) with good agreement. These simple, however, representative simulations demonstrate the accuracy and usefulness of our proposed LBM methods for future thermal periodic flow simulations.

A discrete dislocation dynamics model of creeping single crystals

NASA Astrophysics Data System (ADS)

Rajaguru, M.; Keralavarma, S. M.

2018-04-01

Failure by creep is a design limiting issue for metallic materials used in several high temperature applications. Current theoretical models of creep are phenomenological with little connection to the underlying microscopic mechanisms. In this paper, a bottom-up simulation framework based on the discrete dislocation dynamics method is presented for dislocation creep aided by the diffusion of vacancies, known to be the rate controlling mechanism at high temperature and stress levels. The time evolution of the creep strain and the dislocation microstructure in a periodic unit cell of a nominally infinite single crystal is simulated using the kinetic Monte Carlo method, together with approximate constitutive laws formulated for the rates of thermal activation of dislocations over local pinning obstacles. The deformation of the crystal due to dislocation glide between individual thermal activation events is simulated using a standard dislocation dynamics algorithm, extended to account for constant stress periodic boundary conditions. Steady state creep conditions are obtained in the simulations with the predicted creep rates as a function of stress and temperature in good agreement with experimentally reported values. Arrhenius scaling of the creep rates as a function of temperature and power-law scaling with the applied stress are also reproduced, with the values of the power-law exponents in the high stress regime in good agreement with experiments.

Research on the properties of circadian systems amenable to study in space. [using pocket mice in Skylab experiment S-071 for the study of the effects of prolonged weightlessness

NASA Technical Reports Server (NTRS)

Lindberg, R. G.; Hayden, P.

1974-01-01

Three areas of inquiry are reported for the Skylab Experiment S-071 whose objective was to study the circadian system of a mammal during space flight. The thermoregulatory behavior of the Perognathus longimembris, or little pocket mouse, was studied under conditions of constant dark and constant temperature in the prolonged weightless environment of Skylab. The following specific questions were studied: (1) the effects of weightlessness on circadian periodicity in the little pocket mouse; (2) stability of the free-running circadian period of body temperature of the little pocket mouse exposed to simulated launch stress; and (3) characteristics of the circadian rhythm of body temperature in the little pocket mouse. Diagrams of the electronic circuitry and hardware used in the experiment are shown and results are given in both graphical and tabular form. The methods used in the experiment are fully documented, along with conclusions and recommendations for future research.

Development of a Rayleigh Scattering Diagnostic for Time-Resolved Gas Flow Velocity, Temperature, and Density Measurements in Aerodynamic Test Facilities

NASA Technical Reports Server (NTRS)

Mielke, Amy F.; Elam, Kristie A.; Sung, Chih-Jen

2007-01-01

A molecular Rayleigh scattering technique is developed to measure time-resolved gas velocity, temperature, and density in unseeded turbulent flows at sampling rates up to 32 kHz. A high power continuous-wave laser beam is focused at a point in an air flow field and Rayleigh scattered light is collected and fiber-optically transmitted to the spectral analysis and detection equipment. The spectrum of the light, which contains information about the temperature and velocity of the flow, is analyzed using a Fabry-Perot interferometer. Photomultiplier tubes operated in the photon counting mode allow high frequency sampling of the circular interference pattern to provide time-resolved flow property measurements. An acoustically driven nozzle flow is studied to validate velocity fluctuation measurements, and an asymmetric oscillating counterflow with unequal enthalpies is studied to validate the measurement of temperature fluctuations. Velocity fluctuations are compared with constant temperature anemometry measurements and temperature fluctuations are compared with constant current anemometry measurements at the same locations. Time-series and power spectra of the temperature and velocity measurements are presented. A numerical simulation of the light scattering and detection process was developed and compared with experimental data for future use as an experiment design tool.

Development of the Forensically Important Beetle Creophilus maxillosus (Coleoptera: Staphylinidae) at Constant Temperatures.

PubMed

Wang, Y; Yang, J B; Wang, J F; Li, L L; Wang, M; Yang, L J; Tao, L Y; Chu, J; Hou, Y D

2017-03-01

Creophilus maxillosus (L., 1758) is a common and widely distributed beetle species found on corpses, and its development duration is far longer than species belonging to the genus Calliphoridae and Sarcophagidae. Therefore, C. maxillosus can be used as a supplementary indicator to estimate minimum postmortem interval (PMImin), and could greatly extend the range of PMImin when the primary colonizers are no longer associated with the corpse or have emerged from pupae. Better descriptions of C. maxillosus development are needed to apply this species for forensic investigations. In this study, the development of C. maxillosus at seven constant temperatures ranging from 17.5-32.5 °C was studied. Through regression analyses, the simulation equations of larval body length variation with time after hatching were obtained. Isomegalen diagrams of the changes of larval body length over time at specific temperatures, and the isomorphen diagrams on the duration of different developmental milestones at specific temperatures were generated. In addition, thermal summation models of different developmental stages and the overall development process of C. maxillosus were generated through regression analysis, by estimating the development threshold temperatures (D0) and the thermal summation constants (K). These results provide important tools for forensic investigations to generate a long-range of PMImin estimation based on the development of C. maxillosus. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Comprehensive analysis of structure and temperature, frequency and concentration-dependent dielectric properties of lithium-substituted cobalt ferrites (Li x Co1- x Fe2O4)

NASA Astrophysics Data System (ADS)

Anjum, Safia; Nisa, Mehru; Sabah, Aneeqa; Rafique, M. S.; Zia, Rehana

2017-08-01

This paper has been dedicated to the synthesis and characterization of a series of lithium-substituted cobalt ferrites Li x Co1- x Fe2O4 ( x = 0, 0.2, 0.4, 0.6, 0.8, 1). These samples have been prepared using simple ball milling machine through powder metallurgy route. The structural analysis is carried out using X-ray diffractometer and their 3D vitalization is simulated using diamond software. The frequency and temperature-dependent dielectric properties of prepared samples have been measured using inductor capacitor resistor (LCR) meter. The structural analysis confirms that all the prepared samples have inverse cubic spinel structure. It is also revealed that the crystallite size and lattice parameter decrease with the increasing concentration of lithium (Li+1) ions, it is due to the smaller ionic radii of lithium ions. The comprehensive analysis of frequency, concentration and temperature-dependent dielectric properties of prepared samples is described in this paper. It is observed that the dielectric constant and tangent loss have decreased and conductivity increased as the frequency increases. It is also revealed that the dielectric constant, tangent loss and AC conductivity increase as the concentration of lithium increases due to its lower electronegativity value. Temperature plays a vital role in enhancing the dielectric constant, tangent loss and AC conductivity because the mobility of ions increases as the temperature increases.

Influence of functional group on the electrical transport properties of polyvinyl alcohol grafted multiwall carbon nanotube composite thick film

NASA Astrophysics Data System (ADS)

Kumar Das, Amit; Dharmana, Reuben; Mukherjee, Ayan; Baba, Koumei; Hatada, Ruriko; Kumar Meikap, Ajit

2018-04-01

We present a novel technique to obtain a higher or lower value of dielectric constant due to the variation of a functional group on the surface of multiwall carbon nanotube (MWCNTs) for a polyvinyl alcohol (PVA) grafted MWCNT system. We have prepared PVA grafted pristine and different types of functionalized (-COOH, -OH, and -NH2) MWCNT nanocomposite films. The strong interfacial interaction between the host PVA matrix and nanofiller is characterized by different experimental techniques. The frequency variation of the electrical transport properties of the composite films is investigated in a wide temperature range (303 ≤ T ≤ 413 K) and frequency range (20 Hz ≤ f ≤ 1 MHz). The dielectric constant of the amine (-NH2) functionalized MWCNT incorporated PVA film is about 2 times higher than that of the pristine MWCNT embedded PVA film. The temperature variation of the dielectric constant shows an anomalous behaviour. The modified Cole-Cole equation simulated the experimentally observed dielectric spectroscopy at high temperature. The ac conductivity of the composite films obeys the correlated barrier hopping model. The imaginary part of the electric modulus study shows the ideal Debye-type behaviour at low frequency and deviation of that at high frequency. To illustrate the impedance spectroscopy of the nanocomposite films, we have proposed an impedance based battery equivalent circuit model. The current-voltage characteristic shows hysteresis behaviour of the nanocomposite films. The trap state height for all composite films is evaluated by simulating the current density-electric field data with the Poole-Frenkel emission model. This investigation opens a new avenue for designing electronic devices with a suitable combination of cost effective soft materials.

Ablation of gold irradiated by femtosecond laser pulse: Experiment and modeling

NASA Astrophysics Data System (ADS)

Ashitkov, S. I.; Komarov, P. S.; Zhakhovsky, V. V.; Petrov, Yu V.; Khokhlov, V. A.; Yurkevich, A. A.; Ilnitsky, D. K.; Inogamov, N. A.; Agranat, M. B.

2016-11-01

We report on the ablation phenomena in gold sample irradiated by femtosecond laser pulses of moderate intensity. Dynamics of optical constants and expansion of a heated surface layer was investigated in a range from picosecond up to subnanosecond using ultrafast interferometry. Also morphology of the ablation craters and value of an ablation threshold (for absorbed fluence) were measured. The experimental data are compared with simulations of mass flows obtained by two-temperature hydrodynamics and molecular dynamics methods. Simulation shows evolution of a thin surface layer pressurized by a laser pulse. Unloading of the pressurized layer proceeds together with electron-ion thermalization, melting, cavitation and spallation of a part of surface liquid layer. The experimental and simulation results on two-temperature physics and on a fracture, surface morphology and strength of liquid gold at a strain rate ∼ 109 s-1 are discussed.

Modeling nitrate-nitrogen removal process in first-flush reactor for stormwater treatment.

PubMed

Deng, Zhiqiang; Sun, Shaowei; Gang, Daniel Dianchen

2012-08-01

Stormwater runoff is one of the most common non-point sources of water pollution to rivers, lakes, estuaries, and coastal beaches. While most pollutants and nutrients, including nitrate-nitrogen, in stormwater are discharged into receiving waters during the first-flush period, no existing best management practices (BMPs) are specifically designed to capture and treat the first-flush portion of urban stormwater runoff. This paper presents a novel BMP device for highway and urban stormwater treatment with emphasis on numerical modeling of the new BMP, called first-flush reactor (FFR). A new model, called VART-DN model, for simulation of denitrification process in the designed first-flush reactor was developed using the variable residence time (VART) model. The VART-DN model is capable of simulating various processes and mechanisms responsible for denitrification in the FFR. Based on sensitivity analysis results of model parameters, the denitrification process is sensitive to the temperature correction factor (b), maximum nitrate-nitrogen decay rate (K (max)), actual varying residence time (T (v)), the constant decay rate of denitrifiying bacteria (v (dec)), temperature (T), biomass inhibition constant (K (b)), maximum growth rate of denitrifiying bacteria (v (max)), denitrifying bacteria concentration (X), longitudinal dispersion coefficient (K (s)), and half-saturation constant of dissolved carbon for biomass (K (Car-X)); a 10% increase in the model parameter values causes a change in model root mean square error (RMSE) of -28.02, -16.16, -12.35, 11.44, -9.68, 10.61, -16.30, -9.27, 6.58 and 3.89%, respectively. The VART-DN model was tested using the data from laboratory experiments conducted using highway stormwater and secondary wastewater. Model results for the denitrification process of highway stormwater showed a good agreement with observed data and the simulation error was less than 9.0%. The RMSE and the coefficient of determination for simulating denitrification process of wastewater were 0.5167 and 0.6912, respectively, demonstrating the efficacy of the VART-DN model.

Monte Carlo simulation of magnetic properties of mixed spin (3/2, 1) ferromagnetic and ferrimagnetic disordered binary alloys with amorphous structure

NASA Astrophysics Data System (ADS)

Motlagh, H. Nakhaei; Rezaei, G.

2018-01-01

Monte Carlo simulation is used to study the magnetic properties of mixed spin (3/2, 1) disordered binary alloys on simple cubic, hexagonal and amorphous magnetic ultra-thin films with 18 × 18 × 2 atoms. To this end, at the first approximation, the exchange coupling interaction between the spins is considered as a constant value and at the second one, the Ruderman-Kittel-Kasuya-Yosida (RKKY) model is used. Effects of concentration, structure, exchange interaction, single ion-anisotropy and the film size on the magnetic properties of disordered ferromagnetic and ferrimagnetic binary alloys are investigated. Our results indicate that the spontaneous magnetization and critical temperatures of rare earth-3d transition binary alloys are affected by these parameters. It is also found that in the ferrimagnetic state, the compensation temperature (Tcom) and the magnetic rearrangement temperature (TR) appear for some concentrations.

Modeling shock responses of plastic bonded explosives using material point method

NASA Astrophysics Data System (ADS)

Shang, Hailin; Zhao, Feng; Fu, Hua

2017-01-01

Shock responses of plastic bonded explosives are modeled using material point method as implemented in the Uintah Computational Framework. Two-dimensional simulation model was established based on the micrograph of PBX9501. Shock loading for the explosive was performed by a piston moving at a constant velocity. Unreactive simulation results indicate that under shock loading serious plastic strain appears on the boundary of HMX grains. Simultaneously, the plastic strain energy transforms to thermal energy, causing the temperature to rise rapidly on grain boundary areas. The influence of shock strength on the responses of explosive was also investigated by increasing the piston velocity. And the results show that with increasing shock strength, the distribution of plastic strain and temperature does not have significant changes, but their values increase obviously. Namely, the higher the shock strength is, the higher the temperature rise will be.

Curie temperatures of cubic (Ga, Mn)N diluted magnetic semiconductors from the RKKY spin model.

PubMed

Zhu, Li-Fang; Liu, Bang-Gui

2009-11-04

We explore how much the RKKY spin interaction can contribute to the high-temperature ferromagnetism in cubic (Ga, Mn)N diluted magnetic semiconductors. The usual coupling constant is used and effective carriers are considered independent of doped magnetic atoms, as is shown experimentally. Our Monte Carlo simulated results show that maximal Curie temperature is reached at the optimal carrier concentration for a given Mn concentration, equaling 373 K for 5% Mn and 703 K for 8% Mn. Because such a Monte Carlo method does not overestimate transition temperatures, these calculations indicate that the RKKY spin interaction alone can yield high-enough Curie temperatures in cubic (Ga, Mn)N under optimized conditions.

Model assessing thermal changes during high temperature root canal irrigation

PubMed Central

Bartolo, Analise; Koyess, Edmond; Micallef, Christopher

2016-01-01

The main aim of root canal irrigation is to eliminate micro-organisms. Sodium hypochlorite (NaOCl) is considered to be the ideal material and raising its temperature potentiates the antimicrobial activity. NaOCl may lead to localised tissue necrosis when extruded past the root apex. This study analyses the use of high temperature root canal irrigation as an alternative process for the elimination of microorganisms from the root canal system. An experimental set-up was designed where a constant supply of heat was passed from a heat source through a copper wire inside the root canal. The data acquired together with known constants pertaining to enamel and dentine was used to numerically model the thermal changes in a tooth using a finite element method. Results obtained from the finite element thermal model of the tooth were repeatable and were validated with the experimental results. The thermo-physical properties of the tooth were varied and convergence criteria met. The temperatures reached were below what has been reported to cause irreversible damage to the bone. This was further confirmed from a series of simulations that were undertaken. The temperatures achieved were suitable for the elimination of microorganisms during root canal therapy. PMID:27733934

Modeling light and temperature effects on leaf emergence in wheat and barley

NASA Technical Reports Server (NTRS)

Volk, T.; Bugbee, B.

1991-01-01

Phenological development affects canopy structure, radiation interception, and dry matter production; most crop simulation models therefore incorporate leaf emergence rate as a basic parameter. A recent study examined leaf emergence rate as a function of temperature and daylength among wheat (Triticum aestivum L.) and barley (Hordeum vulgare L.) cultivars. Leaf emergence rate and phyllochron were modeled as functions of temperature alone, daylength alone, and the interaction between temperature and daylength. The resulting equations contained an unwieldy number of constants. Here we simplify by reducing the constants by > 70%, and show leaf emergence rate as a single response surface with temperature and daylength. In addition, we incorporate the effect of photosynthetic photon flux into the model. Generic fits for wheat and barley show cultivar differences less than +/- 5% for wheat and less than +/- 10% for barley. Barley is more sensitive to daylength changes than wheat for common environmental values of daylength, which may be related to the difference in sensitivity to daylength between spring and winter cultivars. Differences in leaf emergence rate between cultivars can be incorporated into the model by means of a single, nondimensional factor for each cultivar.

A full set of langatate high-temperature acoustic wave constants: elastic, piezoelectric, dielectric constants up to 900°C.

PubMed

Davulis, Peter M; da Cunha, Mauricio Pereira

2013-04-01

A full set of langatate (LGT) elastic, dielectric, and piezoelectric constants with their respective temperature coefficients up to 900°C is presented, and the relevance of the dielectric and piezoelectric constants and temperature coefficients are discussed with respect to predicted and measured high-temperature SAW propagation properties. The set of constants allows for high-temperature acoustic wave (AW) propagation studies and device design. The dielectric constants and polarization and conductive losses were extracted by impedance spectroscopy of parallel-plate capacitors. The measured dielectric constants at high temperatures were combined with previously measured LGT expansion coefficients and used to determine the elastic and piezoelectric constants using resonant ultrasound spectroscopy (RUS) measurements at temperatures up to 900°C. The extracted LGT piezoelectric constants and temperature coefficients show that e11 and e14 change by up to 62% and 77%, respectively, for the entire 25°C to 900°C range when compared with room-temperature values. The LGT high-temperature constants and temperature coefficients were verified by comparing measured and predicted phase velocities (vp) and temperature coefficients of delay (TCD) of SAW delay lines fabricated along 6 orientations in the LGT plane (90°, 23°, Ψ) up to 900°C. For the 6 tested orientations, the predicted SAW vp agree within 0.2% of the measured vp on average and the calculated TCD is within 9.6 ppm/°C of the measured value on average over the temperature range of 25°C to 900°C. By including the temperature dependence of both dielectric and piezoelectric constants, the average discrepancies between predicted and measured SAW properties were reduced, on average: 77% for vp, 13% for TCD, and 63% for the turn-over temperatures analyzed.

Delivery of nitric oxide to the interior of mammalian cell by carbon nanotube: MD simulation.

PubMed

Raczyński, Przemysław; Górny, Krzysztof; Dawid, Aleksander; Gburski, Zygmunt

2014-07-15

Computer simulations have been performed to study the nanoindentation of phospholipid bilayer by the single-walled armchair carbon nanotube, filled with the nitric oxide molecules. The process has been simulated by means of molecular dynamics (MD) technique at physiological temperature T = 310 K with a constant pulling velocity of the nanotube. The force acting on the nanotube during membrane penetration has been calculated. We show that the indentation by carbon nanotube does not permanently destroy the membrane structure (self-sealing of the membrane occurs). The mobility of nitric oxide molecules during the membrane nanoindentation is discussed. Copyright © 2014 Elsevier Inc. All rights reserved.

Hafnium transistor process design for neural interfacing.

PubMed

Parent, David W; Basham, Eric J

2009-01-01

A design methodology is presented that uses 1-D process simulations of Metal Insulator Semiconductor (MIS) structures to design the threshold voltage of hafnium oxide based transistors used for neural recording. The methodology is comprised of 1-D analytical equations for threshold voltage specification, and doping profiles, and 1-D MIS Technical Computer Aided Design (TCAD) to design a process to implement a specific threshold voltage, which minimized simulation time. The process was then verified with a 2-D process/electrical TCAD simulation. Hafnium oxide films (HfO) were grown and characterized for dielectric constant and fixed oxide charge for various annealing temperatures, two important design variables in threshold voltage design.

Use of advanced particle methods in modeling space propulsion and its supersonic expansions

NASA Astrophysics Data System (ADS)

Borner, Arnaud

This research discusses the use of advanced kinetic particle methods such as Molecular Dynamics (MD) and direct simulation Monte Carlo (DSMC) to model space propulsion systems such as electrospray thrusters and their supersonic expansions. MD simulations are performed to model an electrospray thruster for the ionic liquid (IL) EMIM--BF4 using coarse-grained (CG) potentials. The model is initially featuring a constant electric field applied in the longitudinal direction. Two coarse-grained potentials are compared, and the effective-force CG (EFCG) potential is found to predict the formation of the Taylor cone, the cone-jet, and other extrusion modes for similar electric fields and mass flow rates observed in experiments of a IL fed capillary-tip-extractor system better than the simple CG potential. Later, one-dimensional and fully transient three-dimensional electric fields, the latter solving Poisson's equation to take into account the electric field due to space charge at each timestep, are computed by coupling the MD model to a Poisson solver. It is found that the inhomogeneous electric field as well as that of the IL space-charge improve agreement between modeling and experiment. The boundary conditions (BCs) are found to have a substantial impact on the potential and electric field, and the tip BC is introduced and compared to the two previous BCs, named plate and needle, showing good improvement by reducing unrealistically high radial electric fields generated in the vicinity of the capillary tip. The influence of the different boundary condition models on charged species currents as a function of the mass flow rate is studied, and it is found that a constant electric field model gives similar agreement to the more rigorous and computationally expensive tip boundary condition at lower flow rates. However, at higher mass flow rates the MD simulations with the constant electric field produces extruded particles with higher Coulomb energy per ion, consistent with droplet formation. Supersonic expansions to vacuum produce clusters of sufficiently small size that properties such as heat capacities and latent heat of evaporation cannot be described by bulk vapor thermodynamic values. Therefore, MD simulations are performed to compute the evaporation rate of small water clusters as a function of temperature and size and the rates are found to agree with Unimolecular Dissociation Theory (UDT) and Classical Nucleation Theory (CNT). The heat capacities and latent heat of vaporization obtained from Monte-Carlo Canonical-Ensemble (MCCE) simulations are used in DSMC simulations of two experiments that measured Rayleigh scattering and terminal dimer mole fraction of supersonic water-jet expansions. Water-cluster temperature and size are found to be influenced by the use of kinetic rather than thermodynamic heat-capacity and latent-heat values as well as the nucleation model. Additionally, MD simulations of water condensation in a one-dimensional free expansion are performed to simulate the conditions in the core of a plume. We find that the internal structure of the clusters formed depends on the stagnation temperature conditions. Clusters of sizes 21 and 324 are studied in detail, and their radial distribution functions (RDF) are computed and compared to reported RDFs for solid amorphous ice clusters. Dielectric properties of liquid water and water clusters are investigated, and the static dielectric constant, dipole moment autocorrelation function and relative permittivity are computed by means of MD simulations.

Thermophoretic transport of water nanodroplets confined in carbon nanotubes: The role of friction

NASA Astrophysics Data System (ADS)

Oyarzua, Elton; Walther, Jens H.; Zambrano, Harvey A.

2017-11-01

The development of efficient nanofluidic devices requires driving mechanisms that provide controlled transport of fluids through nanoconduits. Temperature gradients have been proposed as a mechanism to drive particles, fullerenes and nanodroplets inside carbon nanotubes (CNTs). In this work, molecular dynamics (MD) simulations are conducted to study thermophoresis of water nanodroplets inside CNTs. To gain insight into the interplay between the thermophoretic force acting on the droplet and the retarding liquid-solid friction, sets of constrained and unconstrained MD simulations are conducted. The results indicate that the thermophoretic motion of a nanodroplet displays two kinetic regimes: an initial regime characterized by a decreasing acceleration and afterwards a terminal regime with constant velocity. During the initial regime, the magnitude of the friction force increases linearly with the droplet velocity whereas the thermophoretic force has a constant magnitude defined by the magnitude of the thermal gradient and the droplet size. Subsequently, in the terminal regime, the droplet moves at constant velocity due to a dynamic balance between the thermophoretic force and the retarding friction force. We acknowledge partial support from CONICYT (Chile) under scholarship No. 21140427.

Thermodynamic models for vapor-liquid equilibria of nitrogen + oxygen + carbon dioxide at low temperatures

NASA Astrophysics Data System (ADS)

Vrabec, Jadran; Kedia, Gaurav Kumar; Buchhauser, Ulrich; Meyer-Pittroff, Roland; Hasse, Hans

2009-02-01

For the design and optimization of CO 2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N 2 + O 2 + CO 2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N 2 and O 2 in CO 2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO 2-rich region.

A PC-based high temperature gas reactor simulator for Indonesian conceptual HTR reactor basic training

NASA Astrophysics Data System (ADS)

Syarip; Po, L. C. C.

2018-05-01

In planning for nuclear power plant construction in Indonesia, helium cooled high temperature reactor (HTR) is favorable for not relying upon water supply that might be interrupted by earthquake. In order to train its personnel, BATAN has cooperated with Micro-Simulation Technology of USA to develop a 200 MWt PC-based simulation model PCTRAN/HTR. It operates in Win10 environment with graphic user interface (GUI). Normal operation of startup, power maneuvering, shutdown and accidents including pipe breaks and complete loss of AC power have been conducted. A sample case of safety analysis simulation to demonstrate the inherent safety features of HTR was done for helium pipe break malfunction scenario. The analysis was done for the variation of primary coolant pipe break i.e. from 0,1% - 0,5 % and 1% - 10 % helium gas leakages, while the reactor was operated at the maximum constant power of 10 MWt. The result shows that the highest temperature of HTR fuel centerline and coolant were 1150 °C and 1296 °C respectively. With 10 kg/s of helium flow in the reactor core, the thermal power will back to the startup position after 1287 s of helium pipe break malfunction.

Molecular Dynamics Evaluation of Dielectric-Constant Mixing Rules for H2O-CO2 at Geologic Conditions

PubMed Central

Mountain, Raymond D.; Harvey, Allan H.

2015-01-01

Modeling of mineral reaction equilibria and aqueous-phase speciation of C-O-H fluids requires the dielectric constant of the fluid mixture, which is not known from experiment and is typically estimated by some rule for mixing pure-component values. In order to evaluate different proposed mixing rules, we use molecular dynamics simulation to calculate the dielectric constant of a model H2O–CO2 mixture at temperatures of 700 K and 1000 K at pressures up to 3 GPa. We find that theoretically based mixing rules that depend on combining the molar polarizations of the pure fluids systematically overestimate the dielectric constant of the mixture, as would be expected for mixtures of nonpolar and strongly polar components. The commonly used semiempirical mixing rule due to Looyenga works well for this system at the lower pressures studied, but somewhat underestimates the dielectric constant at higher pressures and densities, especially at the water-rich end of the composition range. PMID:26664009

Molecular Dynamics Evaluation of Dielectric-Constant Mixing Rules for H2O-CO2 at Geologic Conditions.

PubMed

Mountain, Raymond D; Harvey, Allan H

2015-10-01

Modeling of mineral reaction equilibria and aqueous-phase speciation of C-O-H fluids requires the dielectric constant of the fluid mixture, which is not known from experiment and is typically estimated by some rule for mixing pure-component values. In order to evaluate different proposed mixing rules, we use molecular dynamics simulation to calculate the dielectric constant of a model H 2 O-CO 2 mixture at temperatures of 700 K and 1000 K at pressures up to 3 GPa. We find that theoretically based mixing rules that depend on combining the molar polarizations of the pure fluids systematically overestimate the dielectric constant of the mixture, as would be expected for mixtures of nonpolar and strongly polar components. The commonly used semiempirical mixing rule due to Looyenga works well for this system at the lower pressures studied, but somewhat underestimates the dielectric constant at higher pressures and densities, especially at the water-rich end of the composition range.

Dynamics of two-dimensional monolayer water confined in hydrophobic and charged environments.

PubMed

Kumar, Pradeep; Han, Sungho

2012-09-21

We perform molecular dynamics simulations to study the effect of charged surfaces on the intermediate and long time dynamics of water in nanoconfinements. Here, we use the transferable interaction potential with five points (TIP5P) model of a water molecule confined in both hydrophobic and charged surfaces. For a single molecular layer of water between the surfaces, we find that the temperature dependence of the lateral diffusion constant of water up to very high temperatures remains Arrhenius with a high activation energy. In case of charged surfaces, however, the dynamics of water in the intermediate time regime is drastically modified presumably due to the transient coupling of dipoles of water molecules with electric field fluctuations induced by charges on the confining surfaces. Specifically, the lateral mean square displacements display a distinct super-diffusive behavior at intermediate time scale, defined as the time scale between ballistic and diffusive regimes. This change in the intermediate time-scale dynamics in the charged confinement leads to the enhancement of long-time dynamics as reflected in increasing diffusion constant. We introduce a simple model for a possible explanation of the super-diffusive behavior and find it to be in good agreement with our simulation results. Furthermore, we find that confinement and the surface polarity enhance the low frequency vibration in confinement compared to bulk water. By introducing a new effective length scale of coupling between translational and orientational motions, we find that the length scale increases with the increasing strength of the surface polarity. Further, we calculate the correlation between the diffusion constant and the excess entropy and find a disordering effect of polar surfaces on the structure of water. Finally, we find that the empirical relation between the diffusion constant and the excess entropy holds for a monolayer of water in nanoconfinement.

Impact of diurnal temperature fluctuations on larval settlement and growth of the reef coral Pocillopora damicornis

NASA Astrophysics Data System (ADS)

Jiang, Lei; Sun, You-Fang; Zhang, Yu-Yang; Zhou, Guo-Wei; Li, Xiu-Bao; McCook, Laurence J.; Lian, Jian-Sheng; Lei, Xin-Ming; Liu, Sheng; Cai, Lin; Qian, Pei-Yuan; Huang, Hui

2017-12-01

Diurnal fluctuations in seawater temperature are ubiquitous on tropical reef flats. However, the effects of such dynamic temperature variations on the early stages of corals are poorly understood. In this study, we investigated the responses of larvae and new recruits of Pocillopora damicornis to two constant temperature treatments (29 and 31 °C) and two diurnally fluctuating treatments (28-31 and 30-33 °C with daily means of 29 and 31 °C, respectively) simulating the 3 °C diel oscillations at 3 m depth on the Luhuitou fringing reef (Sanya, China). Results showed that the thermal stress on settlement at 31 °C was almost negated by the fluctuating treatment. Further, neither elevated temperature nor temperature fluctuations caused bleaching responses in recruits, while the maximum excitation pressure over photosystem II (PSII) was reduced under fluctuating temperatures. Although early growth and development were highly stimulated at 31 °C, oscillations of 3 °C had little effects on budding and lateral growth at either mean temperature. Nevertheless, daytime encounters with the maximum temperature of 33 °C in fluctuating 31 °C elicited a notable reduction in calcification compared to constant 31 °C. These results underscore the complexity of the effects caused by diel temperature fluctuations on early stages of corals and suggest that ecologically relevant temperature variability could buffer warming stress on larval settlement and dampen the positive effects of increased temperatures on coral growth.

Cosmological constraints from Chandra observations of galaxy clusters.

PubMed

Allen, Steven W

2002-09-15

Chandra observations of rich, relaxed galaxy clusters allow the properties of the X-ray gas and the total gravitating mass to be determined precisely. Here, we present results for a sample of the most X-ray luminous, dynamically relaxed clusters known. We show that the Chandra data and independent gravitational lensing studies provide consistent answers on the mass distributions in the clusters. The mass profiles exhibit a form in good agreement with the predictions from numerical simulations. Combining Chandra results on the X-ray gas mass fractions in the clusters with independent measurements of the Hubble constant and the mean baryonic matter density in the Universe, we obtain a tight constraint on the mean total matter density of the Universe, Omega(m), and an interesting constraint on the cosmological constant, Omega(Lambda). We also describe the 'virial relations' linking the masses, X-ray temperatures and luminosities of galaxy clusters. These relations provide a key step in linking the observed number density and spatial distribution of clusters to the predictions from cosmological models. The Chandra data confirm the presence of a systematic offset of ca. 40% between the normalization of the observed mass-temperature relation and the predictions from standard simulations. This finding leads to a significant revision of the best-fit value of sigma(8) inferred from the observed temperature and luminosity functions of clusters.

Modeling and Simulation of the ITER First Wall/Blanket Primary Heat Transfer System

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

Ying, Alice; Popov, Emilian L

2011-01-01

ITER inductive power operation is modeled and simulated using a thermal-hydraulics system code (RELAP5) integrated with a 3-D CFD (SC-Tetra) code. The Primary Heat Transfer System (PHTS) functions are predicted together with the main parameters operational ranges. The control algorithm strategy and derivation are summarized as well. The First Wall and Blanket modules are the primary components of PHTS, used to remove the major part of the thermal heat from the plasma. The modules represent a set of flow channels in solid metal structure that serve to absorb the radiation heat and nuclear heating from the fusion reactions and tomore » provide shield for the vacuum vessel. The blanket modules are water cooled. The cooling is forced convective with constant blanket inlet temperature and mass flow rate. Three independent water loops supply coolant to the three blanket sectors. The main equipment of each loop consists of a pump, a steam pressurizer and a heat exchanger. A major feature of ITER is the pulsed operation. The plasma does not burn continuously, but on intervals with large periods of no power between them. This specific feature causes design challenges to accommodate the thermal expansion of the coolant during the pulse period and requires active temperature control to maintain a constant blanket inlet temperature.« less

Dose uniformity of budesonide Easyhaler® under simulated real-life conditions and with low inspiration flow rates.

PubMed

Haikarainen, Jussi; Rytilä, Paula; Roos, Sirkku; Metsärinne, Sirpa; Happonen, Anita

2017-01-01

Budesonide Easyhaler® multidose dry powder inhaler is approved for the treatment of asthma. Objectives were to determine the delivered dose (DD) uniformity of budesonide Easyhaler® in simulated real-world conditions and with different inspiration flow rates (IFRs). Three dose delivery studies were performed using 100, 200, and 400 µg/dose strengths of budesonide. Dose uniformity was assessed during in-use periods of 4-6 months after exposure to high temperature (30°C) and humidity (60% relative humidity) and after dropping and vibration testing. The influence of various IFRs (31, 43, and 54 L/min) on the DD was also investigated. Acceptable dose uniformity was declared when mean DD were within 80-120% of expected dose; all data reported descriptively. DD was constant (range: 93-109% of expected dose) at all in-use periods and after exposure to high temperature and humidity for a duration of up to 6 months. DD post-dropping and -vibration were unaffected (range 98-105% of expected dose). Similarly, DD was constant and within 10% of expected dose across all IFRs. Results indicate that budesonide Easyhaler® delivers consistently accurate doses in various real-life conditions. Budesonide Easyhaler® can be expected to consistently deliver a uniform dose and improve asthma control regardless of high temperature and humidity or varying IFR.

Graphene-based room-temperature implementation of a modified Deutsch-Jozsa quantum algorithm.

PubMed

Dragoman, Daniela; Dragoman, Mircea

2015-12-04

We present an implementation of a one-qubit and two-qubit modified Deutsch-Jozsa quantum algorithm based on graphene ballistic devices working at room temperature. The modified Deutsch-Jozsa algorithm decides whether a function, equivalent to the effect of an energy potential distribution on the wave function of ballistic charge carriers, is constant or not, without measuring the output wave function. The function need not be Boolean. Simulations confirm that the algorithm works properly, opening the way toward quantum computing at room temperature based on the same clean-room technologies as those used for fabrication of very-large-scale integrated circuits.

Sensitivity of Force Fields on Mechanical Properties of Metals Predicted by Atomistic Simulations

NASA Astrophysics Data System (ADS)

Rassoulinejad-Mousavi, Seyed Moein; Zhang, Yuwen

Increasing number of micro/nanoscale studies for scientific and engineering applications, leads to huge deployment of atomistic simulations such as molecular dynamics and Monte-Carlo simulation. Many complains from users in the simulation community arises for obtaining wrong results notwithstanding of correct simulation procedure and conditions. Improper choice of force field, known as interatomic potential is the likely causes. For the sake of users' assurance, convenience and time saving, several interatomic potentials are evaluated by molecular dynamics. Elastic properties of multiple FCC and BCC pure metallic species are obtained by LAMMPS, using different interatomic potentials designed for pure species and their alloys at different temperatures. The potentials created based on the Embedded Atom Method (EAM), Modified EAM (MEAM) and ReaX force fields, adopted from available open databases. Independent elastic stiffness constants of cubic single crystals for different metals are obtained. The results are compared with the experimental ones available in the literature and deviations for each force field are provided at each temperature. Using current work, users of these force fields can easily judge on the one they are going to designate for their problem.

The Finite-Size Scaling Relation for the Order-Parameter Probability Distribution of the Six-Dimensional Ising Model

NASA Astrophysics Data System (ADS)

Merdan, Ziya; Karakuş, Özlem

2016-11-01

The six dimensional Ising model with nearest-neighbor pair interactions has been simulated and verified numerically on the Creutz Cellular Automaton by using five bit demons near the infinite-lattice critical temperature with the linear dimensions L=4,6,8,10. The order parameter probability distribution for six dimensional Ising model has been calculated at the critical temperature. The constants of the analytical function have been estimated by fitting to probability function obtained numerically at the finite size critical point.

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

Cavity resonator for dielectric measurements of high-ɛ, low loss materials, demonstrated with barium strontium zirconium titanate ceramics

NASA Astrophysics Data System (ADS)

Marksteiner, Quinn R.; Treiman, Michael B.; Chen, Ching-Fong; Haynes, William B.; Reiten, M. T.; Dalmas, Dale; Pulliam, Elias

2017-06-01

A resonant cavity method is presented which can measure loss tangents and dielectric constants for materials with dielectric constant from 150 to 10 000 and above. This practical and accurate technique is demonstrated by measuring barium strontium zirconium titanate bulk ferroelectric ceramic blocks. Above the Curie temperature, in the paraelectric state, barium strontium zirconium titanate has a sufficiently low loss that a series of resonant modes are supported in the cavity. At each mode frequency, the dielectric constant and loss tangent are obtained. The results are consistent with low frequency measurements and computer simulations. A quick method of analyzing the raw data using the 2D static electromagnetic modeling code SuperFish and an estimate of uncertainties are presented.

Numerical Study on Natural Vacuum Solar Desalination System with Varying Heat Source Temperature

NASA Astrophysics Data System (ADS)

Ambarita, H.

2017-03-01

A natural vacuum desalination unit with varying low grade heat source temperature is investigated numerically. The objective is to explore the effects of the variable temperature of the low grade heat source on performances and characteristics of the desalination unit. The specifications of the desalination unit are naturally vacuumed with surface area of seawater in evaporator and heating coil are 0.2 m2 and 0.188 m2, respectively. Temperature of the heating coil is simulated based on the solar radiation in the Medan city. A program to solve the governing equations in forward time step marching technique is developed. Temperature of the evaporator, fresh water production rate, and thermal efficiency of the desalination unit are analysed. Simulation is performed for 9 hours, it starts from 8.00 and finishes at 17.00 of local time. The results show that, the desalination unit with operation time of 9 hours can produce 5.705 L of freshwater and thermal efficiency is 81.8 %. This reveals that varying temperature of the heat source of natural vacuum desalination unit shows better performance in comparison with constant temperature of the heat source.

Investigating the Impact of Surface Heterogeneity on the Convective Boundary Layer Over Urban Areas Through Coupled Large-Eddy Simulation and Remote Sensing

NASA Technical Reports Server (NTRS)

Dominguez, Anthony; Kleissl, Jan P.; Luvall, Jeffrey C.

2011-01-01

Large-eddy Simulation (LES) was used to study convective boundary layer (CBL) flow through suburban regions with both large and small scale heterogeneities in surface temperature. Constant remotely sensed surface temperatures were applied at the surface boundary at resolutions of 10 m, 90 m, 200 m, and 1 km. Increasing the surface resolution from 1 km to 200 m had the most significant impact on the mean and turbulent flow characteristics as the larger scale heterogeneities became resolved. While previous studies concluded that scales of heterogeneity much smaller than the CBL inversion height have little impact on the CBL characteristics, we found that further increasing the surface resolution (resolving smaller scale heterogeneities) results in an increase in mean surface heat flux, thermal blending height, and potential temperature profile. The results of this study will help to better inform sub-grid parameterization for meso-scale meteorological models. The simulation tool developed through this study (combining LES and high resolution remotely sensed surface conditions) is a significant step towards future studies on the micro-scale meteorology in urban areas.

The influence of porosity and structural parameters on different kinds of gas hydrate dissociation

PubMed Central

Misyura, S. Y.

2016-01-01

Methane hydrate dissociation at negative temperatures was studied experimentally for different artificial and natural samples, differing by macro- and micro-structural parameters. Four characteristic dissociation types are discussed in the paper. The internal kinetics of artificial granule gas hydrates and clathrate hydrates in coal is dependent on the porosity, defectiveness and gas filtration rate. The density of pores distribution in the crust of formed ice decreases by the several orders of magnitude and this change significantly the rate of decay. Existing models for describing dissociation at negative temperatures do not take into account the structural parameters of samples. The dissociation is regulated by internal physical processes that must be considered in the simulation. Non-isothermal dissociation with constant external heat flux was simulated numerically. The dissociation is simulated with consideration of heat and mass transfer, kinetics of phase transformation and gas filtering through a porous medium of granules for the negative temperatures. It is shown that the gas hydrate dissociation in the presence of mainly microporous structures is fundamentally different from the disintegration of gas hydrates containing meso and macropores. PMID:27445113

Experimental Heat Transfer and Bulk Air Temperature Measurements for a Multipass Internal Cooling Model with Ribs and Bleed

NASA Technical Reports Server (NTRS)

Thurman, Douglas; Poinsatte, Philip

2001-01-01

An experimental study was made to obtain heat transfer and air temperature data for a simple three-leg serpentine test section that simulates a turbine blade internal cooling passage with trip strips and bleed holes. The objectives were to investigate the interaction of ribs and various bleed conditions on internal cooling and to gain a better understanding of bulk air temperature in an internal passage. Steady-state heat transfer measurements were obtained using a transient technique with thermochromic liquid crystals. Trip strips were attached to one wall of the test section and were located either between or near the bleed holes. The bleed holes, used for film cooling, were metered to simulate the effect of external pressure on the turbine blade. Heat transfer enhancement was found to be greater for ribs near bleed holes compared to ribs between holes, and both configurations were affected slightly by bleed rates upstream. Air temperature measurements were taken at discrete locations along one leg of the model. Average bulk air temperatures were found to remain fairly constant along one leg of the model.

Experimental Heat Transfer and Bulk Air Temperature Measurements for a Multipass Internal Cooling Model with Ribs and Bleed

NASA Technical Reports Server (NTRS)

Thurman, Douglas; Poinsatte, Philip

2000-01-01

An experimental study was made to obtain heat transfer and air temperature data for a simple 3-leg serpentine test section that simulates a turbine blade internal cooling passage with trip strips and bleed holes. The objectives were to investigate the interaction of ribs and various bleed conditions on internal cooling and to gain a better understanding of bulk air temperature in an internal passage. Steady state heat transfer measurements were obtained using a transient technique with thermochromic liquid crystals. Trip strips were attached to one wall of the test section and were located either between or near the bleed holes. The bleed holes, used for film cooling, were metered to simulate the effect of external pressure on the turbine blade. Heat transfer enhancement was found to be greater for ribs near bleed holes compared to ribs between holes, and both configurations were affected slightly by bleed rates upstream. Air temperature measurements were taken at discreet locations along one leg of the model. Average bulk air temperatures were found to remain fairly constant along one leg of the model.

Model free simulations of a high speed reacting mixing layer

NASA Technical Reports Server (NTRS)

Steinberger, Craig J.

1992-01-01

The effects of compressibility, chemical reaction exothermicity and non-equilibrium chemical modeling in a combusting plane mixing layer were investigated by means of two-dimensional model free numerical simulations. It was shown that increased compressibility generally had a stabilizing effect, resulting in reduced mixing and chemical reaction conversion rate. The appearance of 'eddy shocklets' in the flow was observed at high convective Mach numbers. Reaction exothermicity was found to enhance mixing at the initial stages of the layer's growth, but had a stabilizing effect at later times. Calculations were performed for a constant rate chemical rate kinetics model and an Arrhenius type kinetics prototype. The Arrhenius model was found to cause a greater temperature increase due to reaction than the constant kinetics model. This had the same stabilizing effect as increasing the exothermicity of the reaction. Localized flame quenching was also observed when the Zeldovich number was relatively large.

Effects of Temperature on Development and Voltinism of Chaetodactylus krombeini (Acari: Chaetodactylidae): Implications for Climate Change Impacts

DOE PAGES

Ahn, Jeong Joon; Son, Youngsoo; He, Yaqian; ...

2016-08-17

Temperature plays an important role in the growth and development of arthropods, and thus the current trend of climate change will alter their biology and species distribution. We used Chaetodactylus krombeini (Acari: Chaetodactylidae), a cleptoparasitic mite associated with Osmia bees (Hymenoptera: Megachilidae), as a model organism to investigate how temperature affects the development and voltinism of C. krombeini in the eastern United States. The effects of temperature on the stage-specific development of C. krombeini were determined at seven constant temperatures (16.1, 20.2, 24.1, 27.5, 30.0, 32.4 and 37.8°C). Parameters for stage-specific development, such as threshold temperatures and thermal constant, weremore » determined by using empirical models. Results of this study showed that C. krombeini eggs developed successfully to adult at all temperatures tested except 37.8°C. The nonlinear and linear empirical models were applied to describe quantitatively the relationship between temperature and development of each C. krombeini stage. The nonlinear Lactin model estimated optimal temperatures as 31.4, 32.9, 32.6 and 32.5°C for egg, larva, nymph, and egg to adult, respectively. In the linear model, the lower threshold temperatures were estimated to be 9.9, 14.7, 13.0 and 12.4°C for egg, larva, nymph, and egg to adult, respectively. The thermal constant for each stage completion were 61.5, 28.1, 64.8 and 171.1 degree days for egg, larva, nymph, and egg to adult, respectively. Under the future climate scenarios, the number of generations (i.e., voltinism) would increase more likely by 1.5 to 2.0 times by the year of 2100 according to simulation. Lastly, the findings herein firstly provided comprehensive data on thermal development of C. krombeini and implications for the management of C. krombeini populations under global warming were discussed.« less

Effects of Temperature on Development and Voltinism of Chaetodactylus krombeini (Acari: Chaetodactylidae): Implications for Climate Change Impacts

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

Ahn, Jeong Joon; Son, Youngsoo; He, Yaqian

Temperature plays an important role in the growth and development of arthropods, and thus the current trend of climate change will alter their biology and species distribution. We used Chaetodactylus krombeini (Acari: Chaetodactylidae), a cleptoparasitic mite associated with Osmia bees (Hymenoptera: Megachilidae), as a model organism to investigate how temperature affects the development and voltinism of C. krombeini in the eastern United States. The effects of temperature on the stage-specific development of C. krombeini were determined at seven constant temperatures (16.1, 20.2, 24.1, 27.5, 30.0, 32.4 and 37.8°C). Parameters for stage-specific development, such as threshold temperatures and thermal constant, weremore » determined by using empirical models. Results of this study showed that C. krombeini eggs developed successfully to adult at all temperatures tested except 37.8°C. The nonlinear and linear empirical models were applied to describe quantitatively the relationship between temperature and development of each C. krombeini stage. The nonlinear Lactin model estimated optimal temperatures as 31.4, 32.9, 32.6 and 32.5°C for egg, larva, nymph, and egg to adult, respectively. In the linear model, the lower threshold temperatures were estimated to be 9.9, 14.7, 13.0 and 12.4°C for egg, larva, nymph, and egg to adult, respectively. The thermal constant for each stage completion were 61.5, 28.1, 64.8 and 171.1 degree days for egg, larva, nymph, and egg to adult, respectively. Under the future climate scenarios, the number of generations (i.e., voltinism) would increase more likely by 1.5 to 2.0 times by the year of 2100 according to simulation. Lastly, the findings herein firstly provided comprehensive data on thermal development of C. krombeini and implications for the management of C. krombeini populations under global warming were discussed.« less

Effects of Temperature on Development and Voltinism of Chaetodactylus krombeini (Acari: Chaetodactylidae): Implications for Climate Change Impacts

PubMed Central

Ahn, Jeong Joon; Son, Youngsoo; He, Yaqian; Lee, Eungul; Park, Yong-Lak

2016-01-01

Temperature plays an important role in the growth and development of arthropods, and thus the current trend of climate change will alter their biology and species distribution. We used Chaetodactylus krombeini (Acari: Chaetodactylidae), a cleptoparasitic mite associated with Osmia bees (Hymenoptera: Megachilidae), as a model organism to investigate how temperature affects the development and voltinism of C. krombeini in the eastern United States. The effects of temperature on the stage-specific development of C. krombeini were determined at seven constant temperatures (16.1, 20.2, 24.1, 27.5, 30.0, 32.4 and 37.8°C). Parameters for stage-specific development, such as threshold temperatures and thermal constant, were determined by using empirical models. Results of this study showed that C. krombeini eggs developed successfully to adult at all temperatures tested except 37.8°C. The nonlinear and linear empirical models were applied to describe quantitatively the relationship between temperature and development of each C. krombeini stage. The nonlinear Lactin model estimated optimal temperatures as 31.4, 32.9, 32.6 and 32.5°C for egg, larva, nymph, and egg to adult, respectively. In the linear model, the lower threshold temperatures were estimated to be 9.9, 14.7, 13.0 and 12.4°C for egg, larva, nymph, and egg to adult, respectively. The thermal constant for each stage completion were 61.5, 28.1, 64.8 and 171.1 degree days for egg, larva, nymph, and egg to adult, respectively. Under the future climate scenarios, the number of generations (i.e., voltinism) would increase more likely by 1.5 to 2.0 times by the year of 2100 according to simulation. The findings herein firstly provided comprehensive data on thermal development of C. krombeini and implications for the management of C. krombeini populations under global warming were discussed. *Scientific Article No. 3278 of the West Virginia Agricultural and Forestry Experiment Station, Morgantown, West Virginia PMID:27532151

First Principles Simulations of P-V-T Unreacted Equation of State of LLM-105

NASA Astrophysics Data System (ADS)

Manaa, Riad; Kuo, I.-Feng; Fried, Laurence

2015-03-01

Equations of states (EOS) of unreacted energetic materials extending to high-pressure and temperatures regimes are of particular interest since they provide fundamental information about the associated thermodynamic properties of these materials at extreme conditions. Very often, experimental and computational studies focus only on determining a pressure-volume relationship at ambient to moderate temperatures. Adding elevated temperature data to construct a P-V-T EOS is highly desirable to extend the range of materials properties. Atomic scale molecular dynamics simulations are particularly suited for such a construct since EOSs are the manifestation of the underlying atomic interactions. In this work, we report dispersion-corrected density functional theoretical calculations of unreacted equation of state (EOS) of the energetic material 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105). We performed large-scale constant-volume and temperature molecular dynamics simulations for pressures ranging from ambient to 35 GPa, and temperatures ranging from 300 K to 1000 K. These calculations allowed us to construct an unreacted P-V-T EOS and obtain bulk modulus for each P-V isotherm. We also report the thermal expansion coefficient of LLM-105 in the temperature range of this study. This work performed under the auspices of the U.S. Department of Energy Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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.

Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition.

PubMed

Ustinov, E A

2014-02-21

Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid-solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid-solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the course of simulation according to the Gibbs-Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid-solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.

Phase equilibrium in argon films stabilized by homogeneous surfaces and thermodynamics of two-stage melting transition

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

Ustinov, E. A., E-mail: eustinov@mail.wplus.net

Freezing of gases adsorbed on open surfaces (e.g., graphite) and in narrow pores is a widespread phenomenon which is a subject of a large number of publications. Modeling of the gas/liquid–solid transition is usually accomplished with a molecular simulation technique. However, quantitative analysis of the gas/liquid–solid coexistence and thermodynamic properties of the solid layer still encounters serious difficulties. This is mainly due to the effect of simulation box size on the lattice constant. Since the lattice constant is a function of loading and temperature, once the ordering transition has occurred, the simulation box size must be corrected in the coursemore » of simulation according to the Gibbs–Duhem equation. A significant problem is also associated with accurate prediction of the two-dimensional liquid–solid coexistence because of a small difference in densities of coexisting phases. The aim of this study is thermodynamic analysis of the two-dimensional phase coexistence in systems involving crystal-like free of defects layers in narrow slit pores. A special attention was paid to the determination of triple point temperatures. It is shown that intrinsic properties of argon monolayer adsorbed on the graphite surface are similar to those of isolated monolayer accommodated in the slit pore having width of two argon collision diameters. Analysis of the latter system is shown to be clearer and less time-consuming than the former one, which has allowed for explanation of the experimentally observed two-stage melting transition of argon monolayer on graphite without invoking the periodic surface potential modulation and orientational transition.« less

Direct numerical simulation of turbulent H2-O2 combustion using reduced chemistry

NASA Technical Reports Server (NTRS)

Montgomery, Christopher J.; Kosaly, George; Riley, James J.

1993-01-01

Results of direct numerical simulations of hydrogen-oxygen combustion using a partial-equilibrium chemistry scheme in constant density, decaying, isotropic turbulence are reported. The simulations qualitatively reproduce many features of experimental results, such as superequilibrium radical species mole fractions, with temperature and major species mole fractions closer to chemical equilibrium. It was also observed that the peak reaction rates occur in narrow zones where the stoichiometric surface intersects regions of high scalar dissipation, as might be expected for combustion conditions close to chemical equilibrium. Another finding was that high OH mole fraction correspond more closely to the stoichiometric surface than to areas of high reaction rate for conditions of the simulations. Simulation results were compared to predictions of the Conditional Moment Closure model. This model was found to give good results for all quantities of interest when the conditionally averaged scalar dissipation was used in the prediction. When the nonconditioned average dissipation was used, the predictions compared well to the simulations for most of the species and temperature, but not for the reaction rate. The comparison would be expected to improve for higher Reynolds number flows, however.

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.

Nonequilibrium kinetic boundary condition at the vapor-liquid interface of argon

NASA Astrophysics Data System (ADS)

Ishiyama, Tatsuya; Fujikawa, Shigeo; Kurz, Thomas; Lauterborn, Werner

2013-10-01

A boundary condition for the Boltzmann equation (kinetic boundary condition, KBC) at the vapor-liquid interface of argon is constructed with the help of molecular dynamics (MD) simulations. The KBC is examined at a constant liquid temperature of 85 K in a wide range of nonequilibrium states of vapor. The present investigation is an extension of a previous one by Ishiyama, Yano, and Fujikawa [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.95.084504 95, 084504 (2005)] and provides a more complete form of the KBC. The present KBC includes a thermal accommodation coefficient in addition to evaporation and condensation coefficients, and these coefficients are determined in MD simulations uniquely. The thermal accommodation coefficient shows an anisotropic behavior at the interface for molecular velocities normal versus tangential to the interface. It is also found that the evaporation and condensation coefficients are almost constant in a fairly wide range of nonequilibrium states. The thermal accommodation coefficient of the normal velocity component is almost unity, while that of the tangential component shows a decreasing function of the density of vapor incident on the interface, indicating that the tangential velocity distribution of molecules leaving the interface into the vapor phase may deviate from the tangential parts of the Maxwell velocity distribution at the liquid temperature. A mechanism for the deviation of the KBC from the isotropic Maxwell KBC at the liquid temperature is discussed in terms of anisotropic energy relaxation at the interface. The liquid-temperature dependence of the present KBC is also discussed.

EXPLORING BIASES OF ATMOSPHERIC RETRIEVALS IN SIMULATED JWST TRANSMISSION SPECTRA OF HOT JUPITERS

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

Rocchetto, M.; Waldmann, I. P.; Tinetti, G.

2016-12-10

With a scheduled launch in 2018 October, the James Webb Space Telescope ( JWST ) is expected to revolutionize the field of atmospheric characterization of exoplanets. The broad wavelength coverage and high sensitivity of its instruments will allow us to extract far more information from exoplanet spectra than what has been possible with current observations. In this paper, we investigate whether current retrieval methods will still be valid in the era of JWST , exploring common approximations used when retrieving transmission spectra of hot Jupiters. To assess biases, we use 1D photochemical models to simulate typical hot Jupiter cloud-free atmospheresmore » and generate synthetic observations for a range of carbon-to-oxygen ratios. Then, we retrieve these spectra using TauREx, a Bayesian retrieval tool, using two methodologies: one assuming an isothermal atmosphere, and one assuming a parameterized temperature profile. Both methods assume constant-with-altitude abundances. We found that the isothermal approximation biases the retrieved parameters considerably, overestimating the abundances by about one order of magnitude. The retrieved abundances using the parameterized profile are usually within 1 σ of the true state, and we found the retrieved uncertainties to be generally larger compared to the isothermal approximation. Interestingly, we found that by using the parameterized temperature profile we could place tight constraints on the temperature structure. This opens the possibility of characterizing the temperature profile of the terminator region of hot Jupiters. Lastly, we found that assuming a constant-with-altitude mixing ratio profile is a good approximation for most of the atmospheres under study.« less

Inverse method to estimate kinetic degradation parameters of grape anthocyanins in wheat flour under simultaneously changing temperature and moisture.

PubMed

Lai, K P K; Dolan, K D; Ng, P K W

2009-06-01

Thermal and moisture effects on grape anthocyanin degradation were investigated using solid media to simulate processing at temperatures above 100 degrees C. Grape pomace (anthocyanin source) mixed with wheat pastry flour (1: 3, w/w dry basis) was used in both isothermal and nonisothermal experiments by heating the same mixture at 43% (db) initial moisture in steel cells in an oil bath at 80, 105, and 145 degrees C. To determine the effect of moisture on anthocyanin degradation, the grape pomace-wheat flour mixture was heated isothermally at 80 degrees C at constant moisture contents of 10%, 20%, and 43% (db). Anthocyanin degradation followed a pseudo first-order reaction with moisture. Anthocyanins degraded more rapidly with increasing temperature and moisture. The effects of temperature and moisture on the rate constant were modeled according to the Arrhenius and an exponential relationship, respectively. The nonisothermal reaction rate constant and activation energy (mean +/- standard error) were k(80 degrees C, 43% (db) moisture) = 2.81 x 10(-4)+/- 1.1 x 10(-6) s(-1) and DeltaE = 75273 +/- 197 J/g mol, respectively. The moisture parameter for the exponential model was 4.28 (dry basis moisture content)(-1). One possible application of this study is as a tool to predict the loss of anthocyanins in nutraceutical products containing grape pomace. For example, if the process temperature history and moisture history in an extruded snack fortified with grape pomace is known, the percentage anthocyanin loss can be predicted.

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.

Overheating instability of a thin conductor with respect to stratification

NASA Astrophysics Data System (ADS)

Garanin, S. F.; Kuznetsov, S. D.

2018-04-01

We consider an overheating instability of a thin (compared to the skin depth) conductor with respect to stratification at the stage when its resistivity rises up to an electrical explosion. Temperature perturbations under such conditions are shown to grow in proportion to resistivity. In the model, when resistivity is proportional to temperature, perturbations grow in proportion to temperature and hence exhibit no relative growth. For a conductor with initial thickness perturbations, temperature perturbations grow in proportion to resistivity and current action integral, i.e., somewhat faster than perturbations in the problem of constant thickness conductors. Comparison of our results with simulations of the growth of stratification during electrical heating of foils in warm dense matter generation systems demonstrates their close agreement.

Pulsed Power Discharges in Water

NASA Astrophysics Data System (ADS)

Kratel, Axel Wolf Hendrik

An Electrohydraulic Discharge Process (EHD) for the treatment of hazardous chemical wastes in water has been developed. Liquid waste in a 4 L EHD reactor is directly exposed to high-energy pulsed electrical discharges between two submerged electrodes. The high-temperature (> 14,000 K) plasma channel created by an EHD discharge emits ultraviolet radiation, and produces an intense shock wave as it expands against the surrounding water. A simulation of the EHD process is presented along with experimental results. The simulation assumes a uniform plasma channel with a plasma that obeys the ideal gas law and the Spitzer conductivity law. The results agree with previously published data. The simulation is used to predict the total energy efficiency, energy partitioning, maximum plasma channel temperature and pressure for the Caltech Pulsed Power Facility (CPPF). The simulation shows that capacitance, initial voltage and gap length can be used to control the efficiency of the discharge. The oxidative degradation of 4-chlorophenol (4 -CP), 3,4-dichloroaniline (3,4-DCA), and 2,4,6 trinitrotoluene (TNT) in an EHD reactor was explored. The initial rates of degradation for the three substrates are described by a first-order rate equation, where k_{ it 0/} is the zero-order rate constant that accounts for direct photolysis; and k_ {it 1/} is the first-order term that accounts for oxidation in the plasma channel region. For 4-CP in the 4.0 L reactor, the values of these two rate constants are k_{it 0/} = 0.73 +/- 0.08 mu M, and k_{ it 1/} =(9.4 +/- 1.4) times 10^{-4}. For a 200 mu M 4-CP solution this corresponds to an overall intrinsic zero-order rate constant of 0.022 M s^{it -1/} , and a G-value of 4.45 times 10^{-3}. Ozone increases the rate and extent of degradation of the substrates in the EHD reactor. Combined EHD/ozone treatment of a 160 mu M TNT solution resulted in the complete degradation of TNT, and a 34% reduction of the total organic carbon (TOC). The intrinsic initial rate constant of TNT degradation was 0.024 M s^{it -1/} . The results of these experiments demonstrate the potential application of the EHD process for the treatment of hazardous wastes.

Removing the barrier to the calculation of activation energies

DOE PAGES

Mesele, Oluwaseun O.; Thompson, Ward H.

2016-10-06

Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.

Effects of Solvent and Temperature on Free Radical Formation in Electronic Cigarette Aerosols.

PubMed

Bitzer, Zachary T; Goel, Reema; Reilly, Samantha M; Foulds, Jonathan; Muscat, Joshua; Elias, Ryan J; Richie, John P

2018-01-16

The ever-evolving market of electronic cigarettes (e-cigarettes) presents a challenge for analyzing and characterizing the harmful products they can produce. Earlier we reported that e-cigarette aerosols can deliver high levels of reactive free radicals; however, there are few data characterizing the production of these potentially harmful oxidants. Thus, we have performed a detailed analysis of the different parameters affecting the production of free radical by e-cigarettes. Using a temperature-controlled e-cigarette device and a novel mechanism for reliably simulating e-cigarette usage conditions, including coil activation and puff flow, we analyzed the effects of temperature, wattage, and e-liquid solvent composition of propylene glycol (PG) and glycerol (GLY) on radical production. Free radicals in e-cigarette aerosols were spin-trapped and analyzed using electron paramagnetic resonance. Free radical production increased in a temperature-dependent manner, showing a nearly 2-fold increase between 100 and 300 °C under constant-temperature conditions. Free radical production under constant wattage showed an even greater increase when going from 10 to 50 W due, in part, to higher coil temperatures compared to constant-temperature conditions. The e-liquid PG content also heavily influenced free radical production, showing a nearly 3-fold increase upon comparison of ratios of 0:100 (PG:GLY) and 100:0 (PG:GLY). Increases in PG content were also associated with increases in aerosol-induced oxidation of biologically relevant lipids. These results demonstrate that the production of reactive free radicals in e-cigarette aerosols is highly solvent dependent and increases with an increase in temperature. Radical production was somewhat dependent on aerosol production at higher temperatures; however, disproportionately high levels of free radicals were observed at ≥100 °C despite limited aerosol production. Overall, these findings suggest that e-cigarettes can be designed to minimize exposure to these potentially harmful products.

Conformational and orientational order and disorder in solid polytetrafluoroethylene

NASA Astrophysics Data System (ADS)

Sprik, Michiel; Rothlisberger, Ursula; Klein, Michael L.

The low pressure phase diagram of solid polytetrafluoroethylene (PTFE/Teflon) has been investigated using constant temperature-constant pressure molecular dynamics techniques and a new all-atom potential model for fluorocarbons. The simulation was started in an ordered low temperature phase in which the molecules are parallel and have a helical conformation with a pitch of uniform magnitude and sign (chirality). In accordance with experiment, a transition to an orientationally disordered state is observed upon heating. The coherent helical winding of CF2 groups also disappears abruptly at the transition but short helical segments remain and become equally distributed between left and right chirality with increasing temperature. The orientational and conformational disorder is accompanied by translational diffusion along the chain direction. At a still higher temperature melting sets in. On cooling, the disordered solid phase is recovered and its structure is shown to be identical to that generated on heating. On further cooling, a spontaneous ordering transition is observed but the system fails to recover a uniform helical ground state. Instead, the high pressure ordered monoclinic all- trans (alkane-like) structure is obtained: an observation that indicates a deficiency in the potential model.

Temperature Dependence Of Elastic Constants Of Polymers

NASA Technical Reports Server (NTRS)

Simha, Robert; Papazoglou, Elisabeth

1989-01-01

Two papers extend theory of elastic constants of disordered solids to finite temperatures below glass-transition temperatures. First paper, entitled "Elastic Constants of Disordered Solids II: Temperature Dependence," applies to cryogenic temperatures. Second paper, entitled "Theory of Thermoelastic Properties for Polymer Glasses," develops unified treatment for static compressional and elongational properties at temperatures up to glass-transition temperatures.

Developmental arrest during embryonic development of the common chameleon (Chamaeleo chamaeleon) in Spain.

PubMed

Andrews, Robin M; Díaz-Paniagua, Carmen; Marco, Adolfo; Portheault, Alexandre

2008-01-01

Embryonic development of the common chameleon, Chamaeleo chamaeleon, was monitored from oviposition to hatching at a field site in southwestern Spain and in the laboratory under five experimental temperature regimes. Embryos were diapausing gastrulae at the time of oviposition; developmental arrest in the field continued as cold torpor during winter. Postarrest development in the field commenced in April, and hatching occurred in August, for a total incubation period of 10.5 mo. In the laboratory, one group of eggs was incubated at a constant warm (26 degrees C) temperature. The remaining treatments simulated field conditions and consisted of initial periods of warm temperature of 0, 27, 46, and 71 d, a subsequent 4-mo period of cold winter (16 degrees C) temperature, and a final period of warm (26 degrees C) temperature. Embryos in the constant warm temperature treatment were in diapause an average of 3 mo, with clutch means ranging from 2 to 4 mo. Hatching among clutches occurred over 2 mo. In contrast, for field and experimental eggs that experienced cold winter conditions, hatching within treatments occurred over 2-14 d; "winter" conditions synchronized development. The length of time between the end of cold conditions and hatching did not differ among treatments; development thus resumed as soon as temperature was suitable regardless of the initial period of warm temperature. Diapause in nature thus insures that embryos remain gastrulae after oviposition despite nest temperatures that may be warm enough to support development.

Liquid Water from First Principles: Validation of Different Sampling Approaches

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

Mundy, C J; Kuo, W; Siepmann, J

2004-05-20

A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to assess the validity and reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble. With the exception of one simulation for 128 water molecules, all other simulations were carried out for systems consisting of 64 molecules. It is foundmore » that the structural and thermodynamic properties of these simulations are in excellent agreement with each other as long as adiabatic sampling is maintained in the Car-Parrinello molecular dynamics simulations either by choosing a sufficiently small fictitious mass in the microcanonical ensemble or by Nos{acute e}-Hoover thermostats in the canonical ensemble. Using the Becke-Lee-Yang-Parr exchange and correlation energy functionals and norm-conserving Troullier-Martins or Goedecker-Teter-Hutter pseudopotentials, simulations at a fixed density of 1.0 g/cm{sup 3} and a temperature close to 315 K yield a height of the first peak in the oxygen-oxygen radial distribution function of about 3.0, a classical constant-volume heat capacity of about 70 J K{sup -1} mol{sup -1}, and a self-diffusion constant of about 0.1 Angstroms{sup 2}/ps.« less

Large-Eddy Simulations of Noise Generation in Supersonic Jets at Realistic Engine Temperatures

NASA Astrophysics Data System (ADS)

Liu, Junhui; Corrigan, Andrew; Kailasanath, K.; Taylor, Brian

2015-11-01

Large-eddy simulations (LES) have been carried out to investigate the noise generation in highly heated supersonic jets at temperatures similar to those observed in high-performance jet engine exhausts. It is found that the exhaust temperature of high-performance jet engines can range from 1000K at an intermediate power to above 2000K at a maximum afterburning power. In low-temperature jets, the effects of the variation of the specific heat ratio as well as the radial temperature profile near the nozzle exit are small and are ignored, but it is not clear whether those effects can be also ignored in highly heated jets. The impact of the variation of the specific heat ratio is assessed by comparing LES results using a variable specific heat ratio with those using a constant specific heat ratio. The impact on both the flow field and the noise distributions are investigated. Because the total temperature near the nozzle wall can be substantially lower than the nozzle total temperature either due to the heating loss through the nozzle wall or due to the cooling applied near the wall, this lower wall temperature may impact the temperature in the shear layer, and thus impact the noise generation. The impact of the radial temperature profile on the jet noise generation is investigated by comparing results of lower nozzle wall temperatures with those of the adiabatic wall condition.

Temperature-dependent electrochemical heat generation in a commercial lithium-ion battery

NASA Astrophysics Data System (ADS)

Bandhauer, Todd M.; Garimella, Srinivas; Fuller, Thomas F.

2014-02-01

Lithium-ion batteries suffer from inherent thermal limitations (i.e., capacity fade and thermal runaway); thus, it is critical to understand heat generation experienced in the batteries under normal operation. In the current study, reversible and irreversible electrochemical heat generation rates were measured experimentally on a small commercially available C/LiFePO4 lithium-ion battery designed for high-rate applications. The battery was tested over a wide range of temperatures (10-60 °C) and discharge and charge rates (∼C/4-5C) to elucidate their effects. Two samples were tested in a specially designed wind tunnel to maintain constant battery surface temperature within a maximum variation of ±0.88 °C. A data normalization technique was employed to account for the observed capacity fade, which was largest at the highest rates. The heat rate was shown to increase with both increasing rate and decreasing temperature, and the reversible heat rate was shown to be significant even at the highest rate and temperature (7.4% at 5C and 55 °C). Results from cycling the battery using a dynamic power profile also showed that constant-current data predict the dynamic performance data well. In addition, the reversible heat rate in the dynamic simulation was shown to be significant, especially for charge-depleting HEV applications.

Demonstration of temperature imaging by H₂O absorption spectroscopy using compressed sensing tomography.

PubMed

An, Xinliang; Brittelle, Mack S; Lauzier, Pascal T; Gord, James R; Roy, Sukesh; Chen, Guang-Hong; Sanders, Scott T

2015-11-01

This paper introduces temperature imaging by total-variation-based compressed sensing (CS) tomography of H2O vapor absorption spectroscopy. A controlled laboratory setup is used to generate a constant two-dimensional temperature distribution in air (a roughly Gaussian temperature profile with a central temperature of 677 K). A wavelength-tunable laser beam is directed through the known distribution; the beam is translated and rotated using motorized stages to acquire complete absorption spectra in the 1330-1365 nm range at each of 64 beam locations and 60 view angles. Temperature reconstructions are compared to independent thermocouple measurements. Although the distribution studied is approximately axisymmetric, axisymmetry is not assumed and simulations show similar performance for arbitrary temperature distributions. We study the measurement error as a function of number of beams and view angles used in reconstruction to gauge the potential for application of CS in practical test articles where optical access is limited.

Solar panel acceptance testing using a pulsed solar simulator

NASA Technical Reports Server (NTRS)

Hershey, T. L.

1977-01-01

Utilizing specific parameters as area of an individual cell, number in series and parallel, and established coefficient of current and voltage temperature dependence, a solar array irradiated with one solar constant at AMO and at ambient temperature can be characterized by a current-voltage curve for different intensities, temperatures, and even different configurations. Calibration techniques include: uniformity in area, depth and time, absolute and transfer irradiance standards, dynamic and functional check out procedures. Typical data are given for individual cell (2x2 cm) to complete flat solar array (5x5 feet) with 2660 cells and on cylindrical test items with up to 10,000 cells. The time and energy saving of such testing techniques are emphasized.

Effects of changes in photoperiod and temperature on the estrous cycle of a captive female giant panda (Ailuropoda melanoleuca).

PubMed

Tay, Trisha T N; Li, Desheng; Huang, Yan; Wang, Pengyan; Tahar, Tasha; Kawi, Josephine

2018-03-01

The female giant panda's estrus is known to be photoperiod sensitive, triggered by increasing day length. A pair of giant pandas was brought to Singapore in September 2012 and exposed to a constant temperature and photoperiod during the first 2 years. The female did not show any signs of estrus during that period. In November 2014, photoperiod and temperature were manipulated to simulate seasonal changes, to investigate the effects of environmental factors on the sexual behavior of the giant pandas. This paper documents the changes and observations carried out from 2012 to 2016, in the attempt to breed this vulnerable species. © 2018 Wiley Periodicals, Inc.

Finite Element Modelling and Analysis of Conventional Pultrusion Processes

NASA Astrophysics Data System (ADS)

Akishin, P.; Barkanov, E.; Bondarchuk, A.

2015-11-01

Pultrusion is one of many composite manufacturing techniques and one of the most efficient methods for producing fiber reinforced polymer composite parts with a constant cross-section. Numerical simulation is helpful for understanding the manufacturing process and developing scientific means for the pultrusion tooling design. Numerical technique based on the finite element method has been developed for the simulation of pultrusion processes. It uses the general purpose finite element software ANSYS Mechanical. It is shown that the developed technique predicts the temperature and cure profiles, which are in good agreement with those published in the open literature.

Three-dimensional ordering of cold ion beams in a storage ring: A molecular-dynamics simulation study

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

Yuri, Yosuke, E-mail: yuri.yosuke@jaea.go.jp

Three-dimensional (3D) ordering of a charged-particle beams circulating in a storage ring is systematically studied with a molecular-dynamics simulation code. An ion beam can exhibit a 3D ordered configuration at ultralow temperature as a result of powerful 3D laser cooling. Various unique characteristics of the ordered beams, different from those of crystalline beams, are revealed in detail, such as the single-particle motion in the transverse and longitudinal directions, and the dependence of the tune depression and the Coulomb coupling constant on the operating points.

Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules.

PubMed

Yang, Li; Sun, Rui; Hase, William L

2011-11-08

In a previous study (J. Chem. Phys.2008, 129, 094701) it was shown that for a large molecule, with a total energy much greater than its barrier for decomposition and whose vibrational modes are harmonic oscillators, the expressions for the classical Rice-Ramsperger-Kassel-Marcus (RRKM) (i.e., RRK) and classical transition-state theory (TST) rate constants become equivalent. Using this relationship, a molecule's unimolecular rate constants versus temperature may be determined from chemical dynamics simulations of microcanonical ensembles for the molecule at different total energies. The simulation identifies the molecule's unimolecular pathways and their Arrhenius parameters. In the work presented here, this approach is used to study the thermal decomposition of CH3-NH-CH═CH-CH3, an important constituent in the polymer of cross-linked epoxy resins. Direct dynamics simulations, at the MP2/6-31+G* level of theory, were used to investigate the decomposition of microcanonical ensembles for this molecule. The Arrhenius A and Ea parameters determined from the direct dynamics simulation are in very good agreement with the TST Arrhenius parameters for the MP2/6-31+G* potential energy surface. The simulation method applied here may be particularly useful for large molecules with a multitude of decomposition pathways and whose transition states may be difficult to determine and have structures that are not readily obvious.

Numerical modeling of coupled nitrification-denitrification in sediment perfusion cores from the hyporheic zone of the Shingobee River, MN

USGS Publications Warehouse

Sheibley, R.W.; Jackman, A.P.; Duff, J.H.; Triska, F.J.

2003-01-01

Nitrification and denitrification kinetics in sediment perfusion cores were numerically modeled and compared to experiments on cores from the Shingobee River MN, USA. The experimental design incorporated mixing groundwater discharge with stream water penetration into the cores, which provided a well-defined, one-dimensional simulation of in situ hydrologic conditions. Ammonium (NH+4) and nitrate (NO-3) concentration gradients suggested the upper region of the cores supported coupled nitrification-denitrification, where groundwater-derived NH+4 was first oxidized to NO-3 then subsequently reduced via denitrification to N2. Nitrification and denitrification were modeled using a Crank-Nicolson finite difference approximation to a one-dimensional advection-dispersion equation. Both processes were modeled using first-order reaction kinetics because substrate concentrations (NH+4 and NO-3) were much smaller than published Michaelis constants. Rate coefficients for nitrification and denitrification ranged from 0.2 to 15.8 h-1 and 0.02 to 8.0 h-1, respectively. The rate constants followed an Arrhenius relationship between 7.5 and 22 ??C. Activation energies for nitrification and denitrification were 162 and 97.3 kJ/mol, respectively. Seasonal NH+4 concentration patterns in the Shingobee River were accurately simulated from the relationship between perfusion core temperature and NH+4 flux to the overlying water. The simulations suggest that NH+4 in groundwater discharge is controlled by sediment nitrification that, consistent with its activation energy, is strongly temperature dependent. ?? 2003 Elsevier Ltd. All rights reserved.

High-temperature langatate elastic constants and experimental validation up to 900 degrees C.

PubMed

Davulis, Peter M; da Cunha, Mauricio Pereira

2010-01-01

This paper reports on a set of langatate (LGT) elastic constants extracted from room temperature to 1100 degrees C using resonant ultrasound spectroscopy techniques and an accompanying assessment of these constants at high temperature. The evaluation of the constants employed SAW device measurements from room temperature to 900 degrees C along 6 different LGT wafer orientations. Langatate parallelepipeds and wafers were aligned, cut, ground, and polished, and acoustic wave devices were fabricated at the University of Maine facilities along specific orientations for elastic constant extraction and validation. SAW delay lines were fabricated on LGT wafers prepared at the University of Maine using 100-nm platinumrhodium- zirconia electrodes capable of withstanding temperatures up to 1000 degrees C. The numerical predictions based on the resonant ultrasound spectroscopy high-temperature constants were compared with SAW phase velocity, fractional frequency variation, and temperature coefficients of delay extracted from SAW delay line frequency response measurements. In particular, the difference between measured and predicted fractional frequency variation is less than 2% over the 25 degrees C to 900 degrees C temperature range and within the calculated and measured discrepancies. Multiple temperature-compensated orientations at high temperature were predicted and verified in this paper: 4 of the measured orientations had turnover temperatures (temperature coefficient of delay = 0) between 200 and 420 degrees C, and 2 had turnover temperatures below 100 degrees C. In summary, this work reports on extracted high-temperature elastic constants for LGT up to 1100 degrees C, confirmed the validity of those constants by high-temperature SAW device measurements up to 900 degrees C, and predicted and identified temperature-compensated LGT orientations at high temperature.

The effect of concentration- and temperature-dependent dielectric constant on the activity coefficient of NaCl electrolyte solutions

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

Valiskó, Mónika; Boda, Dezső, E-mail: boda@almos.vein.hu

2014-06-21

Our implicit-solvent model for the estimation of the excess chemical potential (or, equivalently, the activity coefficient) of electrolytes is based on using a dielectric constant that depends on the thermodynamic state, namely, the temperature and concentration of the electrolyte, ε(c, T). As a consequence, the excess chemical potential is split into two terms corresponding to ion-ion (II) and ion-water (IW) interactions. The II term is obtained from computer simulation using the Primitive Model of electrolytes, while the IW term is estimated from the Born treatment. In our previous work [J. Vincze, M. Valiskó, and D. Boda, “The nonmonotonic concentration dependencemore » of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations,” J. Chem. Phys. 133, 154507 (2010)], we showed that the nonmonotonic concentration dependence of the activity coefficient can be reproduced qualitatively with this II+IW model without using any adjustable parameter. The Pauling radii were used in the calculation of the II term, while experimental solvation free energies were used in the calculation of the IW term. In this work, we analyze the effect of the parameters (dielectric constant, ionic radii, solvation free energy) on the concentration and temperature dependence of the mean activity coefficient of NaCl. We conclude that the II+IW model can explain the experimental behavior using a concentration-dependent dielectric constant and that we do not need the artificial concept of “solvated ionic radius” assumed by earlier studies.« less

Solvent dynamical control of ultrafast ground state electron transfer: implications for Class II-III mixed valency.

PubMed

Lear, Benjamin J; Glover, Starla D; Salsman, J Catherine; Londergan, Casey H; Kubiak, Clifford P

2007-10-24

We relate the solvent and temperature dependence of the rates of intramolecular electron transfer (ET) of mixed valence complexes of the type {[Ru3O(OAc)6(CO)(L)]2-BL}-1, where L = pyridyl ligand and BL = pyrazine. Complexes were reduced chemically or electrochemically to obtain the mixed valence anions in seven solvents: acetonitrile, methylene chloride, dimethylformamide, tetrahydrofuran, dimethylsulfoxide, chloroform, and hexamethylphosphoramide. Rate constants for intramolecular ET were estimated by simulating the observed degree of nu(CO) IR band shape coalescence in the mixed valence state. Correlations between rate constants for ET and solvent properties including static dielectric constant, optical dielectric constant, the quantity 1/epsilonop - 1/epsilonS, microscopic solvent polarity, viscosity, cardinal rotational moments of inertia, and solvent relaxation times were examined. In the temperature study, the complexes displayed a sharp increase in the ket as the freezing points of the solvents methylene chloride and acetonitrile were approached. The solvent phase transition causes a localized-to-delocalized transition in the mixed valence ions and an acceleration in the rate of ET. This is explained in terms of decoupling the slower solvent motions involved in the frequency factor nuN which increases the value of nuN. The observed solvent and temperature dependence of the ket for these complexes is used in order to formulate a new definition for Robin-Day class II-III mixed valence compounds. Specifically, it is proposed that class II-III compounds are those for which thermodynamic properties of the solvent exert no control over ket, but the dynamic properties of the solvent still influence ket.

Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Kozlova, S. A.; Gubin, S. A.; Maklashova, I. V.; Selezenev, A. A.

2017-11-01

Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure-compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05-40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot temperature-pressure curves, calculated shock-wave pressure-compression ratios for a single C6H6O12N12 crystal are obtained for a wide pressure range of P = 1-40 GPa. It is established that the percussive adiabat obtained for a single C6H6O12N12 crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.

Computer modeling of a hot filament diamond deposition reactor

NASA Technical Reports Server (NTRS)

Kuczmarski, Maria A.; Washlock, Paul A.; Angus, John C.

1991-01-01

A commercial fluid mechanics program, FLUENT, has been applied to the modeling of a hot-filament diamond deposition reactor. Streamlines and contours of constant temperature and species concentrations are obtained for practical reactor geometries and conditions. The modeling is presently restricted to two-dimensional simulations and to a chemical mechanism of ten independent homogeneous and surface reactions. Comparisons are made between predicted power consumption, substrate temperature, and concentrations of atomic hydrogen and methyl-radical with values taken from the literature. The results to date indicate that the modeling can aid in the rational design and analysis of practical reactor configurations.

Effects of anthropogenic groundwater exploitation on land surface processes: A case study of the Haihe River Basin, Northern China

NASA Astrophysics Data System (ADS)

Xie, Z.; Zou, J.; Qin, P.; Sun, Q.

2014-12-01

In this study, we incorporated a groundwater exploitation scheme into the land surface model CLM3.5 to investigate the effects of the anthropogenic exploitation of groundwater on land surface processes in a river basin. Simulations of the Haihe River Basin in northern China were conducted for the years 1965-2000 using the model. A control simulation without exploitation and three exploitation simulations with different water demands derived from socioeconomic data related to the Basin were conducted. The results showed that groundwater exploitation for human activities resulted in increased wetting and cooling effects at the land surface and reduced groundwater storage. A lowering of the groundwater table, increased upper soil moisture, reduced 2 m air temperature, and enhanced latent heat flux were detected by the end of the simulated period, and the changes at the land surface were related linearly to the water demands. To determine the possible responses of the land surface processes in extreme cases (i.e., in which the exploitation process either continued or ceased), additional hypothetical simulations for the coming 200 years with constant climate forcing were conducted, regardless of changes in climate. The simulations revealed that the local groundwater storage on the plains could not contend with high-intensity exploitation for long if the exploitation process continues at the current rate. Changes attributable to groundwater exploitation reached extreme values and then weakened within decades with the depletion of groundwater resources and the exploitation process will therefore cease. However, if exploitation is stopped completely to allow groundwater to recover, drying and warming effects, such as increased temperature, reduced soil moisture, and reduced total runoff, would occur in the Basin within the early decades of the simulation period. The effects of exploitation will then gradually disappear, and the land surface variables will approach the natural state and stabilize at different rates. Simulations were also conducted for cases in which exploitation either continues or ceases using future climate scenario outputs from a general circulation model. The resulting trends were almost the same as those of the simulations with constant climate forcing.

Modeling and performance improvement of the constant power regulator systems in variable displacement axial piston pump.

PubMed

Park, Sung Hwan; Lee, Ji Min; Kim, Jong Shik

2013-01-01

An irregular performance of a mechanical-type constant power regulator is considered. In order to find the cause of an irregular discharge flow at the cut-off pressure area, modeling and numerical simulations are performed to observe dynamic behavior of internal parts of the constant power regulator system for a swashplate-type axial piston pump. The commercial numerical simulation software AMESim is applied to model the mechanical-type regulator with hydraulic pump and simulate the performance of it. The validity of the simulation model of the constant power regulator system is verified by comparing simulation results with experiments. In order to find the cause of the irregular performance of the mechanical-type constant power regulator system, the behavior of main components such as the spool, sleeve, and counterbalance piston is investigated using computer simulation. The shape modification of the counterbalance piston is proposed to improve the undesirable performance of the mechanical-type constant power regulator. The performance improvement is verified by computer simulation using AMESim software.

Non-Gaussian statistics and nanosecond dynamics of electrostatic fluctuations affecting optical transitions in proteins.

PubMed

Martin, Daniel R; Matyushov, Dmitry V

2012-08-30

We show that electrostatic fluctuations of the protein-water interface are globally non-Gaussian. The electrostatic component of the optical transition energy (energy gap) in a hydrated green fluorescent protein is studied here by classical molecular dynamics simulations. The distribution of the energy gap displays a high excess in the breadth of electrostatic fluctuations over the prediction of the Gaussian statistics. The energy gap dynamics include a nanosecond component. When simulations are repeated with frozen protein motions, the statistics shifts to the expectations of linear response and the slow dynamics disappear. We therefore suggest that both the non-Gaussian statistics and the nanosecond dynamics originate largely from global, low-frequency motions of the protein coupled to the interfacial water. The non-Gaussian statistics can be experimentally verified from the temperature dependence of the first two spectral moments measured at constant-volume conditions. Simulations at different temperatures are consistent with other indicators of the non-Gaussian statistics. In particular, the high-temperature part of the energy gap variance (second spectral moment) scales linearly with temperature and extrapolates to zero at a temperature characteristic of the protein glass transition. This result, violating the classical limit of the fluctuation-dissipation theorem, leads to a non-Boltzmann statistics of the energy gap and corresponding non-Arrhenius kinetics of radiationless electronic transitions, empirically described by the Vogel-Fulcher-Tammann law.

Simulations of dissociation constants in low pressure supercritical water

NASA Astrophysics Data System (ADS)

Halstead, S. J.; An, P.; Zhang, S.

2014-09-01

This article reports molecular dynamics simulations of the dissociation of hydrochloric acid and sodium hydroxide in water from ambient to supercritical temperatures at a fixed pressure of 250 atm. Corrosion of reaction vessels is known to be a serious problem of supercritical water, and acid/base dissociation can be a significant contributing factor to this. The SPC/e model was used in conjunction with solute models determined from density functional calculations and OPLSAA Lennard-Jones parameters. Radial distribution functions were calculated, and these show a significant increase in solute-solvent ordering upon forming the product ions at all temperatures. For both dissociations, rapidly decreasing entropy of reaction was found to be the controlling thermodynamic factor, and this is thought to arise due to the ions produced from dissociation maintaining a relatively high density and ordered solvation shell compared to the reactants. The change in entropy of reaction reaches a minimum at the critical temperature. The values of pKa and pKb were calculated and both increased with temperature, in qualitative agreement with other work, until a maximum value at 748 K, after which there was a slight decrease.

Diurnal forcing of planetary atmospheres

NASA Technical Reports Server (NTRS)

Houben, Howard C.

1991-01-01

The utility of the Mars Planetary Boundary Layer Model (MPBL) for calculations in support of the Mars 94 balloon mission was substantially enhanced by the introduction of a balloon equation of motion into the model. Both vertical and horizontal excursions of the balloon are calculated along with its volume, temperature, and pressure. The simulations reproduce the expected 5-min vertical oscillations of a constant density balloon at altitude on Mars. The results of these calculations are presented for the nominal target location of the balloon. A nonlinear balanced model was developed for the Martian atmosphere. It was used to initialize a primitive equation model for the simulations of the Earth's atmosphere at the time of the El Chichon eruption in 1982. It is also used as an assimilation model to update the temperature and wind fields at frequent intervals.

Analytical Investigation of the Limits for the In-Plane Thermal Conductivity Measurement Using a Suspended Membrane Setup

NASA Astrophysics Data System (ADS)

Linseis, V.; Völklein, F.; Reith, H.; Woias, P.; Nielsch, K.

2018-06-01

An analytical study has been performed on the measurement capabilities of a 100-nm thin suspended membrane setup for the in-plane thermal conductivity measurements of thin film samples using the 3 ω measurement technique, utilizing a COSMOL Multiphysics simulation. The maximum measurement range under observance of given boundary conditions has been studied. Three different exemplary sample materials, with a thickness from the nanometer to the micrometer range and a thermal conductivity from 0.4 W/mK up to 100 W/mK have been investigated as showcase studies. The results of the simulations have been compared to a previously published evaluation model, in order to determine the deviation between both and thereby the measurement limit. As thermal transport properties are temperature dependent, all calculations refer to constant room temperature conditions.

Self-diffusion in a system of interacting Langevin particles

NASA Astrophysics Data System (ADS)

Dean, D. S.; Lefèvre, A.

2004-06-01

The behavior of the self-diffusion constant of Langevin particles interacting via a pairwise interaction is considered. The diffusion constant is calculated approximately within a perturbation theory in the potential strength about the bare diffusion constant. It is shown how this expansion leads to a systematic double expansion in the inverse temperature β and the particle density ρ . The one-loop diagrams in this expansion can be summed exactly and we show that this result is exact in the limit of small β and ρβ constants. The one-loop result can also be resummed using a semiphenomenological renormalization group method which has proved useful in the study of diffusion in random media. In certain cases the renormalization group calculation predicts the existence of a diverging relaxation time signaled by the vanishing of the diffusion constant, possible forms of divergence coming from this approximation are discussed. Finally, at a more quantitative level, the results are compared with numerical simulations, in two dimensions, of particles interacting via a soft potential recently used to model the interaction between coiled polymers.

Late Cretaceous climate simulations with different CO2 levels and subarctic gateway configurations: A model-data comparison

NASA Astrophysics Data System (ADS)

Niezgodzki, Igor; Knorr, Gregor; Lohmann, Gerrit; Tyszka, Jarosław; Markwick, Paul J.

2017-09-01

We investigate the impact of different CO2 levels and different subarctic gateway configurations on the surface temperatures during the latest Cretaceous using the Earth System Model COSMOS. The simulated temperatures are compared with the surface temperature reconstructions based on a recent compilation of the latest Cretaceous proxies. In our numerical experiments, the CO2 level ranges from 1 to 6 times the preindustrial (PI) CO2 level of 280 ppm. On a global scale, the most reasonable match between modeling and proxy data is obtained for the experiments with 3 to 5 × PI CO2 concentrations. However, the simulated low- (high-) latitude temperatures are too high (low) as compared to the proxy data. The moderate CO2 levels scenarios might be more realistic, if we take into account proxy data and the dead zone effect criterion. Furthermore, we test if the model-data discrepancies can be caused by too simplistic proxy-data interpretations. This is distinctly seen at high latitudes, where most proxies are biased toward summer temperatures. Additional sensitivity experiments with different ocean gateway configurations and constant CO2 level indicate only minor surface temperatures changes (< 1°C) on a global scale, with higher values (up to 8°C) on a regional scale. These findings imply that modeled and reconstructed temperature gradients are to a large degree only qualitatively comparable, providing challenges for the interpretation of proxy data and/or model sensitivity. With respect to the latter, our results suggest that an assessment of greenhouse worlds is best constrained by temperatures in the midlatitudes.

Thermo-elastic wave model of the photothermal and photoacoustic signal

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

Meja, P.; Steiger, B.; Delsanto, P.P.

1996-12-31

By means of the thermo-elastic wave equation the dynamical propagation of mechanical stress and temperature can be described and applied to model the photothermal and photoacoustic signal. Analytical solutions exist only in particular cases. Using massively parallel computers it is possible to simulate the photothermal and photoacoustic signal in a most sufficient way. In this paper the method of local interaction simulation approach (LISA) is presented and selected examples of its application are given. The advantages of this method, which is particularly suitable for parallel processing, consist in reduced computation time and simple description of the photoacoustic signal in opticalmore » materials. The present contribution introduces the authors model, the formalism and some results in the 1 D case for homogeneous nonattenuative materials. The photoacoustic wave can be understood as a wave with locally limited displacement. This displacement corresponds to a temperature variation. Both variables are usually measured in photoacoustics and photothermal measurements. Therefore the temperature and displacement dependence on optical, elastic and thermal constants is analysed.« less

Supplemental multilayer insulation research facility

NASA Technical Reports Server (NTRS)

Dempsey, P. J.; Stochl, R. J.

1995-01-01

The Supplemental Multilayer Insulation Research Facility (SMIRF) provides a small scale test bed for conducting cryogenic experiments in a vacuum environment. The facility vacuum system is capable of simulating a Space Shuttle launch pressure profile as well as providing a steady space vacuum environment of 1.3 x 10(exp -4) Newton/sq meter (1 x 10(exp -6) torr). Warm side boundary temperatures can be maintained constant between 111 K (200 R) and 361 K (650 R) using a temperature controlled shroud. The shroud can also simulate a typical lunar day-night temperature profile. The test hardware consists of a cryogenic calorimeter supported by the lid of the vacuum chamber. A 0.45 cu meter (120 gallon) vacuum jacketed storage/supply tank is available for conditioning the cryogen prior to use in the calorimeter. The facility was initially designed to evaluate the thermal performance of insulation systems for long-term storage in space. The facility has recently been used to evaluate the performance of various new insulation systems for LH2 and LN2 ground storage dewars.

Mathematical simulation of convective-radiative heat transfer in a ventilated rectangular cavity with consideration of internal mass transfer

NASA Astrophysics Data System (ADS)

Sheremet, M. A.; Shishkin, N. I.

2012-07-01

Mathematical simulation of the nonstationary regimes of heat-and-mass transfer in a ventilated rectangular cavity with heat-conducting walls of finite thickness in the presence of a heat-generating element of constant temperature has been carried out with account for the radiative heat transfer in the Rosseland approximation. As mechanisms of energy transfer in this cavity, the combined convection and the thermal radiation in the gas space of the cavity and the heat conduction in the elements of its fencing solid shell were considered. The mathematical model formulated in the dimensionless stream function-vorticity vector-temperature-concentration variables was realized numerically with the use of the finite-difference method. The streamline, temperature-field, and concentration distributions reflecting the influence of the Rayleigh number (Ra = 104, 105, 106), the nonstationarity (0 < τ ≤ 1000), and the optical thickness of the medium (τλ = 50, 100, 200) on the regimes of the gas flow and the heat-and-mass transfer in the cavity have been obtained.

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.

Solar thermal vacuum tests of Magellan spacecraft

NASA Technical Reports Server (NTRS)

Neuman, James C.

1990-01-01

The Magellen solar/thermal/vacuum test involved a number of unique requirements and approaches. Because of the need to operate in orbit around Venus, the solar intensity requirement ranged up to 2.3 suns or Earth equivalent solar constants. Extensive modification to the solar simulator portion of the test facility were required to achieve this solar intensity. Venus albedo and infrared emission were simulated using temperature controlled movable louver panels to allow the spacecraft to view either a selectable temperature black heat source with closed louvers, or the chamber coldwall behind open louvers. The test conditions included widely varying solar intensities, multiple sun angles, alternate hardware configurations, steady state and transient cases, and cruise and orbital power profiles. Margin testing was also performed, wherein supplemental heaters were mounted to internal thermal blankets to verify spacecraft performance at higher than expected temperatures. The test was successful, uncovering some spacecraft anomalies and verifying the thermal design. The test support equipment experienced some anomalous behavior and a significant failure during the test.

Simulating Large Area, High Intensity AM0 Illumination on Earth- Representative Testing at Elevated Temperatures for the BepiColombo and SolO Missions

NASA Astrophysics Data System (ADS)

Oberhuttinger, C.; Quabis, D.; Zimmermann, C. G.

2014-08-01

During both the BepiColombo and the Solar Orbiter (SolO) mission, severe environmental conditions with sun intensities up to 10.6 solar constants (SCs) resp. 12.8 SCs will be encountered. Therefore, a special cell design was developed which can withstand these environmental loads. To verify the solar cells under representative conditions, a set of specific tests is conducted. The key qualification test for these high intensity, high temperature (HIHT) missions is a combined test, which exposes a large number of cells simultaneously to the complete AM0 spectrum at the required irradiance and temperature. Such a test was set up in the VTC1.5 chamber located at ESTEC. This paper provides an overview of the challenges in designing a setup capable of achieving this HIHT simulation. The solutions that were developed will be presented. Also the performance of the setup will be illustrated by actual test results.

Atomistic simulations of materials: Methods for accurate potentials and realistic time scales

NASA Astrophysics Data System (ADS)

Tiwary, Pratyush

This thesis deals with achieving more realistic atomistic simulations of materials, by developing accurate and robust force-fields, and algorithms for practical time scales. I develop a formalism for generating interatomic potentials for simulating atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high-energy collisions. This is done by fitting against an extensive database of ab initio results, as well as to experimental measurements for mixed oxide nuclear fuels. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We expect these to be reliable potentials for carrying out damage simulations (and molecular dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies. A hybrid stochastic and deterministic algorithm is proposed that while maintaining fully atomistic resolution, allows one to achieve milliseconds and longer time scales for several thousands of atoms. The method exploits the rare event nature of the dynamics like other such methods, but goes beyond them by (i) not having to pick a scheme for biasing the energy landscape, (ii) providing control on the accuracy of the boosted time scale, (iii) not assuming any harmonic transition state theory (HTST), and (iv) not having to identify collective coordinates or interesting degrees of freedom. The method is validated by calculating diffusion constants for vacancy-mediated diffusion in iron metal at low temperatures, and comparing against brute-force high temperature molecular dynamics. We also calculate diffusion constants for vacancy diffusion in tantalum metal, where we compare against low-temperature HTST as well. The robustness of the algorithm with respect to the only free parameter it involves is ascertained. The method is then applied to perform tensile tests on gold nanopillars on strain rates as low as 100/s, bringing out the perils of high strain-rate molecular dynamics calculations. We also calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine gold nanopillars under realistic loads. While maintaining fully atomistic resolution, we reach the fraction-of-a-second time scale regime. It is found that the activation free energy depends significantly and nonlinearly on the driving force (stress or strain) and temperature, leading to very high activation entropies for surface dislocation nucleation.

Thermodynamic scaling of dynamic properties of liquid crystals: Verifying the scaling parameters using a molecular model

NASA Astrophysics Data System (ADS)

Satoh, Katsuhiko

2013-08-01

The thermodynamic scaling of molecular dynamic properties of rotation and thermodynamic parameters in a nematic phase was investigated by a molecular dynamic simulation using the Gay-Berne potential. A master curve for the relaxation time of flip-flop motion was obtained using thermodynamic scaling, and the dynamic property could be solely expressed as a function of TV^{γ _τ }, where T and V are the temperature and volume, respectively. The scaling parameter γτ was in excellent agreement with the thermodynamic parameter Γ, which is the logarithm of the slope of a line plotted for the temperature and volume at constant P2. This line was fairly linear, and as good as the line for p-azoxyanisole or using the highly ordered small cluster model. The equivalence relation between Γ and γτ was compared with results obtained from the highly ordered small cluster model. The possibility of adapting the molecular model for the thermodynamic scaling of other dynamic rotational properties was also explored. The rotational diffusion constant and rotational viscosity coefficients, which were calculated using established theoretical and experimental expressions, were rescaled onto master curves with the same scaling parameters. The simulation illustrates the universal nature of the equivalence relation for liquid crystals.

Airflow and temperature distribution inside the maxillary sinus: a computational fluid dynamics simulation.

PubMed

Zang, Hongrui; Liu, Yingxi; Han, Demin; Zhang, Luo; Wang, Tong; Sun, Xiuzhen; Li, Lifeng

2012-06-01

The airflow velocity and flux in maxillary sinuses were much lower than those in the nasal cavity, and the temperature in maxillary sinuses was much higher than the temperature in the middle meatus. With the increase of maximum diameter of the ostium, the above indices changed little. The purpose of the paper was to investigate, first, the flow and temperature distribution inside normal maxillary sinus in inspiration, and second, flow and temperature alteration with the increase of maximum ostium diameter. Three-dimensional models with nasal cavities and bilateral maxillary sinuses were constructed for computational fluid dynamics analysis. Virtual surgeries were implemented for the maxillary ostium, the maximum diameters of which were 8, 10, 12, and 15 mm, respectively. The finite volume method was used for numerical simulation. The indices of velocity, pressure, vector, and temperature were processed and compared between models. The airflow velocity in maxillary sinuses (average velocity 0.062 m/s) was much lower than that in the middle meatus (average velocity 3.26 m/s). With the increase of ostium diameter, airflow characteristics distributed in the maxillary sinuses changed little. The normal temperature in the maxillary sinus remained almost constant at 34°C and changed little with the increase of ostium diameter.

Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: Application to metals described by embedded-atom potentials

NASA Astrophysics Data System (ADS)

Gelb, Lev D.; Chakraborty, Somendra Nath

2011-12-01

The normal boiling points are obtained for a series of metals as described by the "quantum-corrected Sutton Chen" (qSC) potentials [S.-N. Luo, T. J. Ahrens, T. Çağın, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003)]. Instead of conventional Monte Carlo simulations in an isothermal or expanded ensemble, simulations were done in the constant-NPH adabatic variant of the Gibbs ensemble technique as proposed by Kristóf and Liszi [Chem. Phys. Lett. 261, 620 (1996)]. This simulation technique is shown to be a precise tool for direct calculation of boiling temperatures in high-boiling fluids, with results that are almost completely insensitive to system size or other arbitrary parameters as long as the potential truncation is handled correctly. Results obtained were validated using conventional NVT-Gibbs ensemble Monte Carlo simulations. The qSC predictions for boiling temperatures are found to be reasonably accurate, but substantially underestimate the enthalpies of vaporization in all cases. This appears to be largely due to the systematic overestimation of dimer binding energies by this family of potentials, which leads to an unsatisfactory description of the vapor phase.

Differential wide temperature range CMOS interface circuit for capacitive MEMS pressure sensors.

PubMed

Wang, Yucai; Chodavarapu, Vamsy P

2015-02-12

We describe a Complementary Metal-Oxide Semiconductor (CMOS) differential interface circuit for capacitive Micro-Electro-Mechanical Systems (MEMS) pressure sensors that is functional over a wide temperature range between -55 °C and 225 °C. The circuit is implemented using IBM 0.13 μm CMOS technology with 2.5 V power supply. A constant-gm biasing technique is used to mitigate performance degradation at high temperatures. The circuit offers the flexibility to interface with MEMS sensors with a wide range of the steady-state capacitance values from 0.5 pF to 10 pF. Simulation results show that the circuitry has excellent linearity and stability over the wide temperature range. Experimental results confirm that the temperature effects on the circuitry are small, with an overall linearity error around 2%.

Differential Wide Temperature Range CMOS Interface Circuit for Capacitive MEMS Pressure Sensors

PubMed Central

Wang, Yucai; Chodavarapu, Vamsy P.

2015-01-01

We describe a Complementary Metal-Oxide Semiconductor (CMOS) differential interface circuit for capacitive Micro-Electro-Mechanical Systems (MEMS) pressure sensors that is functional over a wide temperature range between −55 °C and 225 °C. The circuit is implemented using IBM 0.13 μm CMOS technology with 2.5 V power supply. A constant-gm biasing technique is used to mitigate performance degradation at high temperatures. The circuit offers the flexibility to interface with MEMS sensors with a wide range of the steady-state capacitance values from 0.5 pF to 10 pF. Simulation results show that the circuitry has excellent linearity and stability over the wide temperature range. Experimental results confirm that the temperature effects on the circuitry are small, with an overall linearity error around 2%. PMID:25686312

Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions

NASA Astrophysics Data System (ADS)

Engelmann, Yannick; Bogaerts, Annemie; Neyts, Erik C.

2014-09-01

Using reactive molecular dynamics simulations, the melting behavior of nickel-carbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickel-carbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.

Infrared Spectra and Optical Constants of Astronomical Ices: I. Amorphous and Crystalline Acetylene

NASA Technical Reports Server (NTRS)

Hudson, R. L.; Ferrante, R. F.; Moore, M. H.

2013-01-01

Here we report recent measurements on acetylene (C2H2) ices at temperatures applicable to the outer Solar System and the interstellar medium. New near- and mid-infrared data, including optical constants (n, k), absorption coefficients (alpha), and absolute band strengths (A), are presented for both amorphous and crystalline phases of C2H2 that exist below 70 K. Comparisons are made to earlier work. Electronic versions of the data are made available, as is a computer routine to use our reported n and k values to simulate the observed IR spectra. Suggestions are given for the use of the data and a comparison to a spectrum of Makemake is made.

Comparison of Model and Observed Regional Temperature Changes During the Past 40 Years

NASA Technical Reports Server (NTRS)

Russell, Gary L.; Miller, James R.; Rind, David; Ruedy, Reto A.; Schmidt, Gavin A.; Sheth, Sukeshi

1999-01-01

Results are presented for six simulations of the Goddard Institute for Space Studies (GISS) global atmosphere-ocean model for the years 1950 to 2099. There are two control simulations with constant 1950 atmospheric composition from different initial states, two GHG experiments with observed greenhouse gases up to 1990 and compounded .5% CO2 annual increases thereafter, and two GHG+SO4 experiments with the same varying greenhouse gases plus varying tropospheric sulfate aerosols. Surface air temperature trends in the two GHG experiments are compared between themselves and with the observed temperature record from 1960 and 1998. All comparisons show high positive spatial correlation in the northern hemisphere except in summer when the greenhouse signal is weakest. The GHG+SO4 experiments show weaker correlations. In the southern hemisphere, correlations are either weak or negative which in part are due to the model's unrealistic interannual variability of southern sea ice cover. The model results imply that temperature changes due to forcing by increased greenhouse gases have risen above the level of regional interannual temperature variability in the northern hemisphere over the past 40 years. This period is thus an important test of reliability of coupled climate models.

Atmospheric dynamics and habitability range in Earth-like aquaplanets obliquity simulations

NASA Astrophysics Data System (ADS)

Nowajewski, Priscilla; Rojas, M.; Rojo, P.; Kimeswenger, S.

2018-05-01

We present the evolution of the atmospheric variables that affect planetary climate by increasing the obliquity by using a general circulation model (PlaSim) coupled to a slab ocean with mixed layer flux correction. We increase the obliquity between 30° and 90° in 16 aquaplanets with liquid sea surface and perform the simulation allowing the sea ice cover formation to be a consequence of its atmospheric dynamics. Insolation is maintained constant in each experiment, but changing the obliquity affects the radiation budget and the large scale circulation. Earth-like atmospheric dynamics is observed for planets with obliquity under 54°. Above this value, the latitudinal temperature gradient is reversed giving place to a new regime of jet streams, affecting the shape of Hadley and Ferrel cells and changing the position of the InterTropical Convergence Zone. As humidity and high temperatures determine Earth's habitability, we introduce the wet bulb temperature as an atmospheric index of habitability for Earth-like aquaplanets with above freezing temperatures. The aquaplanets are habitable all year round at all latitudes for values under 54°; above this value habitability decreases toward the poles due to high temperatures.

Study on the method of maintaining bathtub water temperature

NASA Astrophysics Data System (ADS)

Wang, Xiaoyan

2017-05-01

In order to make the water temperature constant and the spillage to its minimum, we use finite element method and grid transformation and have established an optimized model for people in the bathtub both in time and space, which is based on theories of heat convection and heat conduction and three-dimensional second-order equation. For the first question, we have worked out partial differential equations for three-dimensional heat convection. In the meantime, we also create an optimized temperature model in time and space by using initial conditions and boundary conditions. For the second question we have simulated the shape and volume of the tub and the human gestures in the tub based on the first question. As for the shape and volume of the tub, we draw conclusion that the tub whose surface area is little contains water with higher temperature. Thus, when we are designing bathtubs we can decrease the area so that we'll have less loss heat. For different gestures when people are bathing, we have found that gestures have no obvious influence on variations of water temperature. Finally, we did some simulating calculations, and did some analysis on precision and sensitivity

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.

Ozone Temperature Correlations in the Upper Stratosphere as a Measure of Chlorine Content

NASA Technical Reports Server (NTRS)

Stolarski, Richard S.; Douglass, Ann R.; Remsberg, Ellis E.; Livesey, Nathaniel J.; Gille, John C.

2012-01-01

We use data from the Nimbus-7 Limb Infrared Monitor of the Stratosphere (LIMS) for the 1978-1979 period together with data from the Upper Atmosphere Research Satellite Microwave Limb Sounder (UARS MLS) for the years 1993 to 1999, the Aura MLS for the years 2004 to 2011, and the Aura High Resolution Infrared Limb Sounder (HIRDLS) for the years 2005 to 2007 to examine ozone-temperature correlations in the upper stratosphere. Our model simulations indicate that the sensitivity coefficient of the ozone response to temperature (Delta ln(O3)/Delta.(l/T)) decreases as chlorine has increased in the stratosphere and should increase in the future as chlorine decreases. The data are in agreement with our simulation of the past. We also find that the sensitivity coefficient does not change in a constant-chlorine simulation. Thus the change in the sensitivity coefficient depends on the change in chlorine, but not on the change in greenhouse gases. We suggest that these and future data can be used to track the impact of chlorine added to the stratosphere and also to track the recovery of the stratosphere as chlorine is removed under the provisions of the Montreal Protocol.

Development of Equivalent Material Properties of Microbump for Simulating Chip Stacking Packaging

PubMed Central

Lee, Chang-Chun; Tzeng, Tzai-Liang; Huang, Pei-Chen

2015-01-01

A three-dimensional integrated circuit (3D-IC) structure with a significant scale mismatch causes difficulty in analytic model construction. This paper proposes a simulation technique to introduce an equivalent material composed of microbumps and their surrounding wafer level underfill (WLUF). The mechanical properties of this equivalent material, including Young’s modulus (E), Poisson’s ratio, shear modulus, and coefficient of thermal expansion (CTE), are directly obtained by applying either a tensile load or a constant displacement, and by increasing the temperature during simulations, respectively. Analytic results indicate that at least eight microbumps at the outermost region of the chip stacking structure need to be considered as an accurate stress/strain contour in the concerned region. In addition, a factorial experimental design with analysis of variance is proposed to optimize chip stacking structure reliability with four factors: chip thickness, substrate thickness, CTE, and E-value. Analytic results show that the most significant factor is CTE of WLUF. This factor affects microbump reliability and structural warpage under a temperature cycling load and high-temperature bonding process. WLUF with low CTE and high E-value are recommended to enhance the assembly reliability of the 3D-IC architecture. PMID:28793495

Influence of Ar addition on ozone generation in a non-thermal plasma—a numerical investigation

NASA Astrophysics Data System (ADS)

Chen, Hsin Liang; Lee, How Ming; Chen, Shiaw Huei; Wei, Ta Chin; Been Chang, Moo

2010-10-01

A numerical model based on a dielectric barrier discharge is developed in this study to investigate the influence of Ar addition on ozone generation. The simulation results show good agreement with the experimental data, confirming the validity of the numerical model. The mechanisms regarding how the Ar addition affects ozone generation are investigated with the assistance of a numerical simulation by probing into the following two questions, (1) why the ozone concentration just slightly decreases in the low specific input energy (SIE, the ratio of discharge power to gas flow rate) region even if the inlet O2 concentration is substantially decreased and (2) why the variation of the increased rate of ozone concentration with SIE (i.e. the variation in the slope of ozone concentration versus SIE) is more significant for an O2/Ar mixture plasma. As SIE is relatively low, ozone decomposition through electron-impact and radical attack reactions is less significant because of low ozone concentration and gas temperature. Therefore, the ozone concentration depends mainly on the amount of oxygen atoms generated. The simulation results indicate that the amount of oxygen atoms generated per electronvolt for Ar concentrations of 0%, 10%, 30%, 50% and 80% are 0.178, 0.174, 0.169, 0.165 and 0.166, respectively, explaining why the ozone concentration does not decrease linearly with the inlet O2 concentration in the low SIE region. On the other hand, the simulation results show that increasing Ar concentration would lead to a lower reduced field and a higher gas temperature. The former would lead to an increase in the rate constant of e + O3 → e + O + O2 while the latter would result in a decrease in the rate constant of O + O2 + M → O3 + M and an increase in that of O3 + O → 2O2. The changes in the rate constants of these reactions would have a negative effect on ozone generation, which is the rationale for the second question.

Pulse echo and combined resonance techniques: a full set of LGT acoustic wave constants and temperature coefficients.

PubMed

Sturtevant, Blake T; Davulis, Peter M; da Cunha, Mauricio Pereira

2009-04-01

This work reports on the determination of langatate elastic and piezoelectric constants and their associated temperature coefficients employing 2 independent methods, the pulse echo overlap (PEO) and a combined resonance technique (CRT) to measure bulk acoustic wave (BAW) phase velocities. Details on the measurement techniques are provided and discussed, including the analysis of the couplant material in the PEO technique used to couple signal to the sample, which showed to be an order of magnitude more relevant than the experimental errors involved in the data extraction. At room temperature, elastic and piezoelectric constants were extracted by the PEO and the CRT methods and showed results consistent to within a few percent for the elastic constants. Both raw acquired data and optimized constants, based on minimization routines applied to all the modes involved in the measurements, are provided and discussed. Comparison between the elastic constants and their temperature behavior with the literature reveals the recent efforts toward the consistent growth and characterization of LGT, in spite of significant variations (between 1 and 30%) among the constants extracted by different groups at room temperature. The density, dielectric permittivity constants, and respective temperature coefficients used in this work have also been independently determined based on samples from the same crystal boule. The temperature behavior of the BAW modes was extracted using the CRT technique, which has the advantage of not relying on temperature dependent acoustic couplants. Finally, the extracted temperature coefficients for the elastic and piezoelectric constants between room temperature and 120 degrees C are reported and discussed in this work.

Life History Characteristics of Frankliniella occidentalis and Frankliniella intonsa (Thysanoptera: Thripidae) in Constant and Fluctuating Temperatures.

PubMed

Ullah, Mohammad Shaef; Lim, Un Taek

2015-06-01

Frankliniella occidentalis (Pergande) and Frankliniella intonsa (Trybom) are sympatric pests of many greenhouse and field crops in Korea. We compared the influence of constant (27.3°C) and fluctuating temperatures (23.8-31.5°C, with an average of 27.3°C) on the life table characteristics of F. occidentalis and F. intonsa held at a photoperiod of 16:8 (L:D) h and 45±5% relative humidity. The development times of both F. occidentalis and F. intonsa were significantly affected by temperature fluctuation, species, and sex. The development time from egg to adult of F. intonsa was shorter than that for F. occidentalis at both constant and fluctuating temperatures. Survival of immature life stages was higher under fluctuating than constant temperature for both thrips species. The total and daily production of first instars was higher in F. intonsa (90.4 and 4.2 at constant temperature, and 95.7 and 3.9 at fluctuating temperatures) than that of F. occidentalis (58.7 and 3.3 at constant temperature, and 60.5 and 3.1 at fluctuating temperatures) under both constant and fluctuating temperatures. The percentage of female offspring was greater in F. intonsa (72.1-75.7%) than in F. occidentalis (57.4-58.7%) under both temperature regimes. The intrinsic rate of natural increase (rm) was higher at constant temperature than at fluctuating temperature for both thrips species. F. intonsa had a higher rm value (0.2146 and 0.2004) than did F. occidentalis (0.1808 and 0.1733), under both constant and fluctuating temperatures, respectively. The biological response of F. occidentalis and F. intonsa to constant and fluctuating temperature was found to be interspecifically different, and F. intonsa may have higher pest potential than F. occidentalis based on the life table parameters we are reporting first here. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Laser High-Cycle Thermal Fatigue of Pulse Detonation Engine Combustor Materials Tested

NASA Technical Reports Server (NTRS)

Zhu, Dong-Ming; Fox, Dennis S.; Miller, Robert A.

2001-01-01

Pulse detonation engines (PDE's) have received increasing attention for future aerospace propulsion applications. Because the PDE is designed for a high-frequency, intermittent detonation combustion process, extremely high gas temperatures and pressures can be realized under the nearly constant-volume combustion environment. The PDE's can potentially achieve higher thermodynamic cycle efficiency and thrust density in comparison to traditional constant-pressure combustion gas turbine engines (ref. 1). However, the development of these engines requires robust design of the engine components that must endure harsh detonation environments. In particular, the detonation combustor chamber, which is designed to sustain and confine the detonation combustion process, will experience high pressure and temperature pulses with very short durations (refs. 2 and 3). Therefore, it is of great importance to evaluate PDE combustor materials and components under simulated engine temperatures and stress conditions in the laboratory. In this study, a high-cycle thermal fatigue test rig was established at the NASA Glenn Research Center using a 1.5-kW CO2 laser. The high-power laser, operating in the pulsed mode, can be controlled at various pulse energy levels and waveform distributions. The enhanced laser pulses can be used to mimic the time-dependent temperature and pressure waves encountered in a pulsed detonation engine. Under the enhanced laser pulse condition, a maximum 7.5-kW peak power with a duration of approximately 0.1 to 0.2 msec (a spike) can be achieved, followed by a plateau region that has about one-fifth of the maximum power level with several milliseconds duration. The laser thermal fatigue rig has also been developed to adopt flat and rotating tubular specimen configurations for the simulated engine tests. More sophisticated laser optic systems can be used to simulate the spatial distributions of the temperature and shock waves in the engine. Pulse laser high-cycle thermal fatigue behavior has been investigated on a flat Haynes 188 alloy specimen, under the test condition of 30-Hz cycle frequency (33-msec pulse period and 10-msec pulse width including a 0.2-msec pulse spike; ref. 4). Temperature distributions were calculated with one-dimensional finite difference models. The calculations show that that the 0.2-msec pulse spike can cause an additional 40 C temperature fluctuation with an interaction depth of 0.08 mm near the specimen surface region. This temperature swing will be superimposed onto the temperature swing of 80 C that is induced by the 10-msec laser pulse near the 0.53-mm-deep surface interaction region.

Stress corrosion crack initiation of Zircaloy-4 cladding tubes in an iodine vapor environment during creep, relaxation, and constant strain rate tests

NASA Astrophysics Data System (ADS)

Jezequel, T.; Auzoux, Q.; Le Boulch, D.; Bono, M.; Andrieu, E.; Blanc, C.; Chabretou, V.; Mozzani, N.; Rautenberg, M.

2018-02-01

During accidental power transient conditions with Pellet Cladding Interaction (PCI), the synergistic effect of the stress and strain imposed on the cladding by thermal expansion of the fuel, and corrosion by iodine released as a fission product, may lead to cladding failure by Stress Corrosion Cracking (SCC). In this study, internal pressure tests were conducted on unirradiated cold-worked stress-relieved Zircaloy-4 cladding tubes in an iodine vapor environment. The goal was to investigate the influence of loading type (constant pressure tests, constant circumferential strain rate tests, or constant circumferential strain tests) and test temperature (320, 350, or 380 °C) on iodine-induced stress corrosion cracking (I-SCC). The experimental results obtained with different loading types were consistent with each other. The apparent threshold hoop stress for I-SCC was found to be independent of the test temperature. SEM micrographs of the tested samples showed many pits distributed over the inner surface, which tended to coalesce into large pits in which a microcrack could initiate. A model for the time-to-failure of a cladding tube was developed using finite element simulations of the viscoplastic mechanical behavior of the material and a modified Kachanov's damage growth model. The times-to-failure predicted by this model are consistent with the experimental data.

Biogenic Methane Generation Potential in the Eastern Nankai Trough, Japan: Effect of Reaction Temperature and Total Organic Carbon

NASA Astrophysics Data System (ADS)

Aung, T. T.; Fujii, T.; Amo, M.; Suzuki, K.

2017-12-01

Understanding potential of methane flux from the Pleistocene fore-arc basin filled turbiditic sedimentary formation along the eastern Nankai Trough is important in the quantitative assessment of gas hydrate resources. We considered generated methane could exist in sedimentary basin in the forms of three major components, and those are methane in methane hydrate, free gas and methane dissolved in water. Generation of biomethane strongly depends on microbe activity and microbes in turn survive in diverse range of temperature, salinity and pH. This study aims to understand effect of reaction temperature and total organic carbon on generation of biomethane and its components. Biomarker analysis and cultural experiment results of the core samples from the eastern Nankai Trough reveal that methane generation rate gets peak at various temperature ranging12.5°to 35°. Simulation study of biomethane generation was made using commercial basin scale simulator, PetroMod, with different reaction temperature and total organic carbon to predict how these effect on generation of biomethane. Reaction model is set by Gaussian distribution with constant hydrogen index and standard deviation of 1. Series of simulation cases with peak reaction temperature ranging 12.5°to 35° and total organic carbon of 0.6% to 3% were conducted and analyzed. Simulation results show that linear decrease in generation potential while increasing reaction temperature. But decreasing amount becomes larger in the model with higher total organic carbon. At higher reaction temperatures, >30°, extremely low generation potential was found. This is due to the fact that the source formation modeled is less than 1 km in thickness and most of formation do not reach temperature more than 30°. In terms of the components, methane in methane hydrate and free methane increase with increasing TOC. Drastic increase in free methane was observed in the model with 3% of TOC. Methane amount dissolved in water shows almost same for all models.

Growth modeling of Listeria monocytogenes in pasteurized liquid egg.

PubMed

Ohkochi, Miho; Koseki, Shigenobu; Kunou, Masaaki; Sugiura, Katsuaki; Tsubone, Hirokazu

2013-09-01

The growth kinetics of Listeria monocytogenes and natural flora in commercially produced pasteurized liquid egg was examined at 4.1 to 19.4°C, and a growth simulation model that can estimate the range of the number of L. monocytogenes bacteria was developed. The experimental kinetic data were fitted to the Baranyi model, and growth parameters, such as maximum specific growth rate (μ(max)), maximum population density (N(max)), and lag time (λ), were estimated. As a result of estimating these parameters, we found that L. monocytogenes can grow without spoilage below 12.2°C, and we then focused on storage temperatures below 12.2°C in developing our secondary models. The temperature dependency of the μ(max) was described by Ratkowsky's square root model. The N(max) of L. monocytogenes was modeled as a function of temperature, because the N(max) of L. monocytogenes decreased as storage temperature increased. A tertiary model of L. monocytogenes was developed using the Baranyi model and μ(max) and N(max) secondary models. The ranges of the numbers of L. monocytogenes bacteria were simulated using Monte Carlo simulations with an assumption that these parameters have variations that follow a normal distribution. Predictive simulations under both constant and fluctuating temperature conditions demonstrated a high accuracy, represented by root mean square errors of 0.44 and 0.34, respectively. The predicted ranges also seemed to show a reasonably good estimation, with 55.8 and 51.5% of observed values falling into the prediction range of the 25th to 75th percentile, respectively. These results suggest that the model developed here can be used to estimate the kinetics and range of L. monocytogenes growth in pasteurized liquid egg under refrigerated temperature.

Instanton rate constant calculations close to and above the crossover temperature.

PubMed

McConnell, Sean; Kästner, Johannes

2017-11-15

Canonical instanton theory is known to overestimate the rate constant close to a system-dependent crossover temperature and is inapplicable above that temperature. We compare the accuracy of the reaction rate constants calculated using recent semi-classical rate expressions to those from canonical instanton theory. We show that rate constants calculated purely from solving the stability matrix for the action in degrees of freedom orthogonal to the instanton path is not applicable at arbitrarily low temperatures and use two methods to overcome this. Furthermore, as a by-product of the developed methods, we derive a simple correction to canonical instanton theory that can alleviate this known overestimation of rate constants close to the crossover temperature. The combined methods accurately reproduce the rate constants of the canonical theory along the whole temperature range without the spurious overestimation near the crossover temperature. We calculate and compare rate constants on three different reactions: H in the Müller-Brown potential, methylhydroxycarbene → acetaldehyde and H 2  + OH → H + H 2 O. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.

Stress-stress fluctuation formula for elastic constants in the NPT ensemble

NASA Astrophysics Data System (ADS)

Lips, Dominik; Maass, Philipp

2018-05-01

Several fluctuation formulas are available for calculating elastic constants from equilibrium correlation functions in computer simulations, but the ones available for simulations at constant pressure exhibit slow convergence properties and cannot be used for the determination of local elastic constants. To overcome these drawbacks, we derive a stress-stress fluctuation formula in the NPT ensemble based on known expressions in the NVT ensemble. We validate the formula in the NPT ensemble by calculating elastic constants for the simple nearest-neighbor Lennard-Jones crystal and by comparing the results with those obtained in the NVT ensemble. For both local and bulk elastic constants we find an excellent agreement between the simulated data in the two ensembles. To demonstrate the usefulness of the formula, we apply it to determine the elastic constants of a simulated lipid bilayer.

PFC2D simulation of thermally induced cracks in concrete specimens

NASA Astrophysics Data System (ADS)

Liu, Xinghong; Chang, Xiaolin; Zhou, Wei; Li, Shuirong

2013-06-01

The appearance of cracks exposed to severe environmental conditions can be critical for concrete structures. The research is to validate Particle Flow Code(PFC2D) method in the context of concrete thermally-induced cracking simulations. First, concrete was discreted as meso-level units of aggregate, cement mortar and the interfaces between them. Parallel bonded-particle model in PFC2D was adapted to describe the constitutive relation of the cementing material. Then, the concrete mechanics meso-parameters were obtained through several groups of biaxial tests, in order to make the numerical results comply with the law of the indoor test. The concrete thermal meso-parameters were determined by compared with the parameters in the empirical formula through the simulations imposing a constant heat flow to the left margin of concrete specimens. At last, a case of 1000mm×500mm concrete specimen model was analyzed. It simulated the formation and development process of the thermally-induced cracks under the cold waves of different durations and temperature decline. Good agreements in fracture morphology and process were observed between the simulations, previous studies and laboratory data. The temperature decline limits during cold waves were obtained when its tensile strength was given as 3MPa. And it showed the feasibility of using PFC2D to simulate concrete thermally-induced cracking.

Modeling and Performance Improvement of the Constant Power Regulator Systems in Variable Displacement Axial Piston Pump

PubMed Central

Park, Sung Hwan; Lee, Ji Min; Kim, Jong Shik

2013-01-01

An irregular performance of a mechanical-type constant power regulator is considered. In order to find the cause of an irregular discharge flow at the cut-off pressure area, modeling and numerical simulations are performed to observe dynamic behavior of internal parts of the constant power regulator system for a swashplate-type axial piston pump. The commercial numerical simulation software AMESim is applied to model the mechanical-type regulator with hydraulic pump and simulate the performance of it. The validity of the simulation model of the constant power regulator system is verified by comparing simulation results with experiments. In order to find the cause of the irregular performance of the mechanical-type constant power regulator system, the behavior of main components such as the spool, sleeve, and counterbalance piston is investigated using computer simulation. The shape modification of the counterbalance piston is proposed to improve the undesirable performance of the mechanical-type constant power regulator. The performance improvement is verified by computer simulation using AMESim software. PMID:24282389

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.

Physiological and ecological effects of increasing temperature on fish production in lakes of Arctic Alaska

USGS Publications Warehouse

Carey, Michael P.; Zimmerman, Christian E.

2014-01-01

Lake ecosystems in the Arctic are changing rapidly due to climate warming. Lakes are sensitive integrators of climate-induced changes and prominent features across the Arctic landscape, especially in lowland permafrost regions such as the Arctic Coastal Plain of Alaska. Despite many studies on the implications of climate warming, how fish populations will respond to lake changes is uncertain for Arctic ecosystems. Least Cisco (Coregonus sardinella) is a bellwether for Arctic lakes as an important consumer and prey resource. To explore the consequences of climate warming, we used a bioenergetics model to simulate changes in Least Cisco production under future climate scenarios for lakes on the Arctic Coastal Plain. First, we used current temperatures to fit Least Cisco consumption to observed annual growth. We then estimated growth, holding food availability, and then feeding rate constant, for future projections of temperature. Projected warmer water temperatures resulted in reduced Least Cisco production, especially for larger size classes, when food availability was held constant. While holding feeding rate constant, production of Least Cisco increased under all future scenarios with progressively more growth in warmer temperatures. Higher variability occurred with longer projections of time mirroring the expanding uncertainty in climate predictions further into the future. In addition to direct temperature effects on Least Cisco growth, we also considered changes in lake ice phenology and prey resources for Least Cisco. A shorter period of ice cover resulted in increased production, similar to warming temperatures. Altering prey quality had a larger effect on fish production in summer than winter and increased relative growth of younger rather than older age classes of Least Cisco. Overall, we predicted increased production of Least Cisco due to climate warming in lakes of Arctic Alaska. Understanding the implications of increased production of Least Cisco to the entire food web will be necessary to predict ecosystem responses in lakes of the Arctic.

Physiological and ecological effects of increasing temperature on fish production in lakes of Arctic Alaska

PubMed Central

Carey, Michael P; Zimmerman, Christian E

2014-01-01

Lake ecosystems in the Arctic are changing rapidly due to climate warming. Lakes are sensitive integrators of climate-induced changes and prominent features across the Arctic landscape, especially in lowland permafrost regions such as the Arctic Coastal Plain of Alaska. Despite many studies on the implications of climate warming, how fish populations will respond to lake changes is uncertain for Arctic ecosystems. Least Cisco (Coregonus sardinella) is a bellwether for Arctic lakes as an important consumer and prey resource. To explore the consequences of climate warming, we used a bioenergetics model to simulate changes in Least Cisco production under future climate scenarios for lakes on the Arctic Coastal Plain. First, we used current temperatures to fit Least Cisco consumption to observed annual growth. We then estimated growth, holding food availability, and then feeding rate constant, for future projections of temperature. Projected warmer water temperatures resulted in reduced Least Cisco production, especially for larger size classes, when food availability was held constant. While holding feeding rate constant, production of Least Cisco increased under all future scenarios with progressively more growth in warmer temperatures. Higher variability occurred with longer projections of time mirroring the expanding uncertainty in climate predictions further into the future. In addition to direct temperature effects on Least Cisco growth, we also considered changes in lake ice phenology and prey resources for Least Cisco. A shorter period of ice cover resulted in increased production, similar to warming temperatures. Altering prey quality had a larger effect on fish production in summer than winter and increased relative growth of younger rather than older age classes of Least Cisco. Overall, we predicted increased production of Least Cisco due to climate warming in lakes of Arctic Alaska. Understanding the implications of increased production of Least Cisco to the entire food web will be necessary to predict ecosystem responses in lakes of the Arctic. PMID:24963391

Physiological and ecological effects of increasing temperature on fish production in lakes of Arctic Alaska.

PubMed

Carey, Michael P; Zimmerman, Christian E

2014-05-01

Lake ecosystems in the Arctic are changing rapidly due to climate warming. Lakes are sensitive integrators of climate-induced changes and prominent features across the Arctic landscape, especially in lowland permafrost regions such as the Arctic Coastal Plain of Alaska. Despite many studies on the implications of climate warming, how fish populations will respond to lake changes is uncertain for Arctic ecosystems. Least Cisco (Coregonus sardinella) is a bellwether for Arctic lakes as an important consumer and prey resource. To explore the consequences of climate warming, we used a bioenergetics model to simulate changes in Least Cisco production under future climate scenarios for lakes on the Arctic Coastal Plain. First, we used current temperatures to fit Least Cisco consumption to observed annual growth. We then estimated growth, holding food availability, and then feeding rate constant, for future projections of temperature. Projected warmer water temperatures resulted in reduced Least Cisco production, especially for larger size classes, when food availability was held constant. While holding feeding rate constant, production of Least Cisco increased under all future scenarios with progressively more growth in warmer temperatures. Higher variability occurred with longer projections of time mirroring the expanding uncertainty in climate predictions further into the future. In addition to direct temperature effects on Least Cisco growth, we also considered changes in lake ice phenology and prey resources for Least Cisco. A shorter period of ice cover resulted in increased production, similar to warming temperatures. Altering prey quality had a larger effect on fish production in summer than winter and increased relative growth of younger rather than older age classes of Least Cisco. Overall, we predicted increased production of Least Cisco due to climate warming in lakes of Arctic Alaska. Understanding the implications of increased production of Least Cisco to the entire food web will be necessary to predict ecosystem responses in lakes of the Arctic.

Grain boundary damage evolution and SCC initiation of cold-worked alloy 690 in simulated PWR primary water

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

Zhai, Ziqing; Toloczko, Mychailo B.; Kruska, Karen

Long-term grain boundary (GB) damage evolution and stress corrosion crack initiation in alloy 690 are being investigated by constant load tensile testing in high-temperature, simulated PWR primary water. Six commercial alloy 690 heats are being tested in various cold work conditions loaded at their yield stress. This paper reviews the basic test approach and detailed characterizations performed on selected specimens after an exposure time of ~1 year. Intergranular crack nucleation was observed under constant stress in certain highly cold-worked (CW) alloy 690 heats and was found to be associated with the formation of GB cavities. Somewhat surprisingly, the heats mostmore » susceptible to cavity formation and crack nucleation were thermally treated materials with most uniform coverage of small GB carbides. Microstructure, % cold work and applied stress comparisons are made among the alloy 690 heats to better understand the factors influencing GB cavity formation and crack initiation.« less

Persistence of aldicarb residues in the sandstone aquifer of Prince Edward Island, Canada

NASA Astrophysics Data System (ADS)

Jackson, R. E.; Mutch, J. P.; Priddle, M. W.

1990-07-01

Aldicarb residues were found in theshallow groundwaters of the fractured, aquifer of Prince Edward Island, Canada more than two years after the last application of this pesticide. Furthermore, the concentrations of aldicarb measured were relatively constant with time. The chemical and hydrogeological mechanisms by which such persistence occurs are discussed. It is deduced that the detoxifying abiotic transformation (hydrolysis) of aldicarb is inhibited by the low pH and temperature of the soil and groundwater, the former being partly due to the pH-buffering effects of ammonium fertilizer oxidation. Aldicarb residues remain constant and relatively high because of their storage within the sandstone matrix subsequent diffusion back into the fractures of this dual porosity system. Attempts to stimulate the observed persistence of aldicarb in this hydrogeologic environment using a one-dimensional, solute transport simulation code were unsuccessful, probably because of the three-dimensional nature of the matrix diffusion process. The simulations suggested that the overall half-life for aldicarb in the till-sandstone system approaches 150 days.

Effects of constant and fluctuating temperature on the development of the oriental fruit moth, Grapholita molesta (Lepidoptera: Tortricidae).

PubMed

Chen, Z-Z; Xu, L-X; Li, L-L; Wu, H-B; Xu, Y-Y

2018-06-21

The oriental fruit moth, Grapholita molesta, is an important pest in many commercial orchards including apple, pear and peach orchards, and responsible for substantial economic losses every year. To help in attaining a comprehensive and thorough understanding of the ecological tolerances of G. molesta, we collected life history data of individuals reared on apples under different constant temperature regimes and compared the data with moths reared under a variable outdoor temperature environment. Because G. molesta individuals reared at a constant 25°C had the heaviest pupal weight, the highest survival rate from egg to adult, highest finite rate of increase, and greatest fecundity, 25°C was considered as the optimum developmental temperature. The G. molesta population reared at a constant 31°C had the shortest development time, lowest survival rate and fecundity, resulting in population parameters of r < 0, λ < 1, lead to negative population growth. The population parameters r and λ reared under fluctuating temperature were higher than that reared under constant temperatures, the mean generation time (T) was shorter than it was in all of the constant temperatures treatments. This would imply that the outdoor G. molesta population would have a higher population growth potential and faster growth rate than indoor populations raised at constant temperatures. G. molesta moths reared under fluctuating temperature also had a higher fertility than moths reared under constant temperatures (except at 25°C). Our findings indicated that the population raised under outdoor fluctuating temperature conditions had strong environment adaptiveness.

Milestone report on MD potential development for uranium silicide

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

Yu, Jianguo; Zhang, Yongfeng; Hales, Jason Dean

2016-03-01

This report summarizes the progress on the interatomic potential development of triuranium-disilicide (U 3Si 2) for molecular dynamics (MD) simulations. The development is based on the Tersoff type potentials for single element U and Si. The Si potential is taken from the literature and a Tersoff type U potential is developed in this project. With the primary focus on the U 3Si 2 phase, some other U-Si systems such as U 3Si are also included as a test of the transferability of the potentials for binary U-Si phases. Based on the potentials for unary U and Si, two sets ofmore » parameters for the binary U-Si system are developed using the Tersoff mixing rules and the cross-term fitting, respectively. The cross-term potential is found to give better results on the enthalpy of formation, lattice constants and elastic constants than those produced by the Tersoff mixing potential, with the reference data taken from either experiments or density functional theory (DFT) calculations. In particular, the results on the formation enthalpy and lattice constants for the U 3Si 2 phase and lattice constants for the high temperature U 3Si (h-U 3Si) phase generated by the cross-term potential agree well with experimental data. Reasonable agreements are also reached on the elastic constants of U 3Si 2, on the formation enthalpy for the low temperature U 3Si (m-U 3Si) and h-U 3Si phases, and on the lattice constants of m-U 3Si phase. All these phases are predicted to be mechanically stable. The unary U potential is tested for three metallic U phases (α, β, γ). The potential is found capable to predict the cohesive energies well against experimental data for all three phases. It matches reasonably with previous experiments on the lattice constants and elastic constants of αU.« less

Numerical evaluation of lactoperoxidase inactivation during continuous pulsed electric field processing.

PubMed

Buckow, Roman; Semrau, Julius; Sui, Qian; Wan, Jason; Knoerzer, Kai

2012-01-01

A computational fluid dynamics (CFD) model describing the flow, electric field and temperature distribution of a laboratory-scale pulsed electric field (PEF) treatment chamber with co-field electrode configuration was developed. The predicted temperature increase was validated by means of integral temperature studies using thermocouples at the outlet of each flow cell for grape juice and salt solutions. Simulations of PEF treatments revealed intensity peaks of the electric field and laminar flow conditions in the treatment chamber causing local temperature hot spots near the chamber walls. Furthermore, thermal inactivation kinetics of lactoperoxidase (LPO) dissolved in simulated milk ultrafiltrate were determined with a glass capillary method at temperatures ranging from 65 to 80 °C. Temperature dependence of first order inactivation rate constants was accurately described by the Arrhenius equation yielding an activation energy of 597.1 kJ mol(-1). The thermal impact of different PEF processes on LPO activity was estimated by coupling the derived Arrhenius model with the CFD model and the predicted enzyme inactivation was compared to experimental measurements. Results indicated that LPO inactivation during combined PEF/thermal treatments was largely due to thermal effects, but 5-12% enzyme inactivation may be related to other electro-chemical effects occurring during PEF treatments. Copyright © 2012 American Institute of Chemical Engineers (AIChE).

Van’t Hoff global analyses of variable temperature isothermal titration calorimetry data

PubMed Central

Freiburger, Lee A.; Auclair, Karine; Mittermaier, Anthony K.

2016-01-01

Isothermal titration calorimetry (ITC) can provide detailed information on the thermodynamics of biomolecular interactions in the form of equilibrium constants, KA, and enthalpy changes, ΔHA. A powerful application of this technique involves analyzing the temperature dependences of ITC-derived KA and ΔHA values to gain insight into thermodynamic linkage between binding and additional equilibria, such as protein folding. We recently developed a general method for global analysis of variable temperature ITC data that significantly improves the accuracy of extracted thermodynamic parameters and requires no prior knowledge of the coupled equilibria. Here we report detailed validation of this method using Monte Carlo simulations and an application to study coupled folding and binding in an aminoglycoside acetyltransferase enzyme. PMID:28018008

A model for microwave emission from vegetation-covered fields

NASA Technical Reports Server (NTRS)

Mo, T.; Choudhury, B. J.; Schmugge, T. J.; Wang, J. R.; Jackson, T. J.

1982-01-01

The measured brightness temperatures over vegetation-covered fields are simulated by a radiative transfer model which treats the vegetation as a uniform canopy with a constant temperature, over a moist soil which emits polarized microwave radiation. The analytic formula for the microwave emission has four parameters: roughness height, polarization mixing factor, effective canopy optical thickness, and single scattering albedo. A good representation has been obtained with the model for both the horizontally and vertically polarized brightness temperatures at 1.4 and 5 GHz frequencies, over fields covered with grass, soybean and corn. A directly proportional relation is found between effective canopy optical thickness and the amount of water present in the vegetation canopy. The effective canopy single scattering albedo depends on vegetation type.

The feasibility of desorption on Zeolite-water pair using dry gas

NASA Astrophysics Data System (ADS)

Oktariani, E.; Nakashima, K.; Noda, A.; Xue, B.; Tahara, K.; Nakaso, K.; Fukai, J.

2018-04-01

The increase in temperature, reduction in partial pressure, reduction in concentration, purging with an inert fluid, and displacement with a more strongly adsorbing species are the basic things that occur in the practical method of desorption. In this study, dry gas at constant temperature and pressure was employed as the aid to reduce the partial pressure in the water desorption on the zeolite 13X. The objective of this study is to confirm the feasibility of desorption using dry gas experimentally and numerically. The implication of heat and mass transfers were numerically investigated to find the most influential. The results of numerical simulation agree with the experimental ones for the distribution of local temperature and average water adsorbed in the packed bed.

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 Comparison of Ignition Characteristics of Diesel Fuels as Determined in Engines and in a Constant-volume Bomb

NASA Technical Reports Server (NTRS)

Selden, Robert F

1939-01-01

Ignition-lag data have been obtained for seven fuels injected into heated, compressed air under conditions simulating those in a compression-ignition engine. The results of the bomb tests have been compared with similar engine data, and the differences between the two sets of results are explained in terms of the response of each fuel to variations in air density and temperature.

Modeling of the thermal physical process and study on the reliability of linear energy density for selective laser melting

NASA Astrophysics Data System (ADS)

Xiang, Zhaowei; Yin, Ming; Dong, Guanhua; Mei, Xiaoqin; Yin, Guofu

2018-06-01

A finite element model considering volume shrinkage with powder-to-dense process of powder layer in selective laser melting (SLM) is established. Comparison between models that consider and do not consider volume shrinkage or powder-to-dense process is carried out. Further, parametric analysis of laser power and scan speed is conducted and the reliability of linear energy density as a design parameter is investigated. The results show that the established model is an effective method and has better accuracy allowing for the temperature distribution, and the length and depth of molten pool. The maximum temperature is more sensitive to laser power than scan speed. The maximum heating rate and cooling rate increase with increasing scan speed at constant laser power and increase with increasing laser power at constant scan speed as well. The simulation results and experimental result reveal that linear energy density is not always reliable using as a design parameter in the SLM.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant.

PubMed

Caleman, Carl; van Maaren, Paul J; Hong, Minyan; Hub, Jochen S; Costa, Luciano T; van der Spoel, David

2012-01-10

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields.

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

PubMed Central

2011-01-01

The chemical composition of small organic molecules is often very similar to amino acid side chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular mechanics force field could not describe both organic liquids and biomolecules with a single parameter set. Here, we devise a benchmark for force fields in order to test the ability of existing force fields to reproduce some key properties of organic liquids, namely, the density, enthalpy of vaporization, the surface tension, the heat capacity at constant volume and pressure, the isothermal compressibility, the volumetric expansion coefficient, and the static dielectric constant. Well over 1200 experimental measurements were used for comparison to the simulations of 146 organic liquids. Novel polynomial interpolations of the dielectric constant (32 molecules), heat capacity at constant pressure (three molecules), and the isothermal compressibility (53 molecules) as a function of the temperature have been made, based on experimental data, in order to be able to compare simulation results to them. To compute the heat capacities, we applied the two phase thermodynamics method (Lin et al. J. Chem. Phys.2003, 119, 11792), which allows one to compute thermodynamic properties on the basis of the density of states as derived from the velocity autocorrelation function. The method is implemented in a new utility within the GROMACS molecular simulation package, named g_dos, and a detailed exposé of the underlying equations is presented. The purpose of this work is to establish the state of the art of two popular force fields, OPLS/AA (all-atom optimized potential for liquid simulation) and GAFF (generalized Amber force field), to find common bottlenecks, i.e., particularly difficult molecules, and to serve as a reference point for future force field development. To make for a fair playing field, all molecules were evaluated with the same parameter settings, such as thermostats and barostats, treatment of electrostatic interactions, and system size (1000 molecules). The densities and enthalpy of vaporization from an independent data set based on simulations using the CHARMM General Force Field (CGenFF) presented by Vanommeslaeghe et al. (J. Comput. Chem.2010, 31, 671) are included for comparison. We find that, overall, the OPLS/AA force field performs somewhat better than GAFF, but there are significant issues with reproduction of the surface tension and dielectric constants for both force fields. PMID:22241968

Macro and micro mechanics behavior of granite after heat treatment by cluster model in particle flow code

NASA Astrophysics Data System (ADS)

Tian, Wen-Ling; Yang, Sheng-Qi; Huang, Yan-Hua

2018-02-01

In this paper, a cluster model in particle flow code was used to simulate granite specimens after heat treatment under uniaxial compression. The results demonstrated that micro-cracks are randomly distributed in the specimen when the temperature is below 300 {°}C, and have partial coalescence when the temperature is up to 450 {°}C, then form macro-cracks when the temperature is above 600 {°}C. There is more inter-granular cracking than intra-granular cracking, and their ratio increases with increasing temperature. The micro-cracks are almost constant when the temperature decreases from 900 {°}C to room temperature, except for quartz α -β phase transition temperature (573 {°}C). The fracture evolution process is obviously affected by these cracks, especially at 600-900 {°}C. Elevated temperature leads to easily developed displacement between the grains, and the capacity to store strain energy becomes weaker, corresponding to the plasticity of granite after heat treatment.

Influence of valine enantiomer configuration on the molecular dynamics simulation of their separation by β-cyclodextrin

NASA Astrophysics Data System (ADS)

Alvira, Elena

2017-07-01

The influence of enantiomeric configurations on the separation of valine by β-cyclodextrin with different solvents, is analysed by a molecular dynamics simulation at constant temperature. Different methods to select the initial dispositions of valine enantiomers in the trajectories are proposed, and their influence on the interaction energy, residence time, elution order and capacity to form inclusion complexes is studied. The residence time is the most influenced quantity, whereas the capacity to form inclusion complexes is hardly affected by enantiomeric dispositions. In any case, guests tend to locate in the same areas of β-cyclodextrin but with different orientations according to disposition.

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.

Atomic-scale reversibility in sheared glasses

NASA Astrophysics Data System (ADS)

Fan, Meng; Wang, Minglei; Liu, Yanhui; Schroers, Jan; Shattuck, Mark; O'Hern, Corey

Systems become irreversible on a macroscopic scale when they are sheared beyond the yield strain and begin flowing. Using computer simulations of oscillatory shear, we investigate atomic scale reversibility. We employ molecular dynamics simulations to cool binary Lennard-Jones liquids to zero temperature over a wide range of cooling rates. We then apply oscillatory quasistatic shear at constant pressure to the zero-temperature glasses and identify neighbor-switching atomic rearrangement events. We determine the critical strain γ*, beyond which atoms in the system do not return to their original positions upon reversing the strain. We show that for more slowly cooled glasses, the average potential energy is lower and the typical size of atomic rearrangements is smaller, which correlates with larger γ*. Finally, we connect atomic- and macro-scale reversibility by determining the number of and correlations between the atomic rearrangements that occur as the system reaches the yield strain.

Aeolian abrasion on Venus: Preliminary results from the Venus simulator

NASA Technical Reports Server (NTRS)

Marshall, J. R.; Greeley, Ronald; Tucker, D. W.; Pollack, J. B.

1987-01-01

The role of atmospheric pressure on aeolian abrasion was examined in the Venus Simulator with a constant temperature of 737 K. Both the rock target and the impactor were fine-grained basalt. The impactor was a 3 mm diameter angular particle chosen to represent a size of material that is entrainable by the dense Venusian atmosphere and potentially abrasive by virtue of its mass. It was projected at the target 10 to the 5 power times at a velocity of 0.7 m/s. The impactor showed a weight loss of approximately 1.2 x 10 to the -9 power gm per impact with the attrition occurring only at the edges. Results from scanning electron microscope analysis, profilometry, and weight measurement are summarized. It is concluded that particles can incur abrasion at Venusian temperatures even with low impact velocities expected for Venus.

DNS of High Pressure Supercritical Combustion

NASA Astrophysics Data System (ADS)

Chong, Shao Teng; Raman, Venkatramanan

2016-11-01

Supercritical flows have always been important to rocket motors, and more recently to aircraft engines and stationary gas turbines. The purpose of the present study is to understand effects of differential diffusion on reacting scalars using supercritical isotropic turbulence. Focus is on fuel and oxidant reacting in the transcritical region where density, heat capacity and transport properties are highly sensitive to variations in temperature and pressure. Reynolds and Damkohler number vary as a result and although it is common to neglect differential diffusion effects if Re is sufficiently large, this large variation in temperature with heat release can accentuate molecular transport differences. Direct numerical simulations (DNS) for one step chemistry reaction between fuel and oxidizer are used to examine the differential diffusion effects. A key issue investigated in this paper is if the flamelet progress variable approach, where the Lewis number is usually assumed to be unity and constant for all species, can be accurately applied to simulate supercritical combustion.

Temperature influence on the malonic acid decomposition in the Belousov-Zhabotinsky reaction

NASA Astrophysics Data System (ADS)

Blagojević, S. M.; Anić, S. R.; Čupić, Ž. D.; Pejić, N. D.; Kolar-Anić, Lj. Z.

2009-09-01

The kinetic investigations of the malonic acid decomposition (8.00 × 10-3 mol dm-3 ≤ [CH2(COOH)2]0 ≤ 4.30 × 10-2 mol dm-3) in the Belousov-Zhabotinsky (BZ) system in the presence of bromate, bromide, sulfuric acid and cerium sulfate, were performed in the isothermal closed well stirred reactor at different temperatures (25.0°C ≤ T ≤ 45.0°C). The formal kinetics of the overall BZ reaction, and particularly kinetics in characteristic periods of BZ reaction, based on the analyses of the bromide oscillograms, was accomplished. The evolution as well as the rate constants and the apparent activation energies of the reactions, which exist in the preoscillatory and oscillatory periods, are also successfully calculated by numerical simulations. Simulations are based on the model including the Br2O species.

Effects of variable specific heat on energy transfer in a high-temperature supersonic channel flow

NASA Astrophysics Data System (ADS)

Chen, Xiaoping; Li, Xiaopeng; Dou, Hua-Shu; Zhu, Zuchao

2018-05-01

An energy transfer mechanism in high-temperature supersonic turbulent flow for variable specific heat (VSH) condition through turbulent kinetic energy (TKE), mean kinetic energy (MKE), turbulent internal energy (TIE) and mean internal energy (MIE) is proposed. The similarities of energy budgets between VSH and constant specific heat (CSH) conditions are investigated by introducing a vibrational energy excited degree and considering the effects of fluctuating specific heat. Direct numerical simulation (DNS) of temporally evolving high-temperature supersonic turbulent channel flow is conducted at Mach number 3.0 and Reynolds number 4800 combined with a constant dimensional wall temperature 1192.60 K for VSH and CSH conditions to validate the proposed energy transfer mechanism. The differences between the terms in the two kinetic energy budgets for VSH and CSH conditions are small; however, the magnitude of molecular diffusion term for VSH condition is significantly smaller than that for CSH condition. The non-negligible energy transfer is obtained after neglecting several small terms of diffusion, dissipation and compressibility related. The non-negligible energy transfer involving TIE includes three processes, in which energy can be gained from TKE and MIE and lost to MIE. The same non-negligible energy transfer through TKE, MKE and MIE is observed for both the conditions.

Structure and dynamics of water and lipid molecules in charged anionic DMPG lipid bilayer membranes

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

Rønnest, A. K.; Peters, G. H.; Hansen, F. Y., E-mail: flemming@kemi.dtu.dk

2016-04-14

Molecular dynamics simulations have been used to investigate the influence of the valency of counter-ions on the structure of freestanding bilayer membranes of the anionic 1,2-dimyristoyl-sn-glycero-3-phosphoglycerol (DMPG) lipid at 310 K and 1 atm. At this temperature, the membrane is in the fluid phase with a monovalent counter-ion and in the gel phase with a divalent counter-ion. The diffusion constant of water as a function of its depth in the membrane has been determined from mean-square-displacement calculations. Also, calculated incoherent quasielastic neutron scattering functions have been compared to experimental results and used to determine an average diffusion constant for allmore » water molecules in the system. On extrapolating the diffusion constants inferred experimentally to a temperature of 310 K, reasonable agreement with the simulations is obtained. However, the experiments do not have the sensitivity to confirm the diffusion of a small component of water bound to the lipids as found in the simulations. In addition, the orientation of the dipole moment of the water molecules has been determined as a function of their depth in the membrane. Previous indirect estimates of the electrostatic potential within phospholipid membranes imply an enormous electric field of 10{sup 8}–10{sup 9} V m{sup −1}, which is likely to have great significance in controlling the conformation of translocating membrane proteins and in the transfer of ions and molecules across the membrane. We have calculated the membrane potential for DMPG bilayers and found ∼1 V (∼2 ⋅ 10{sup 8} V m{sup −1}) when in the fluid phase with a monovalent counter-ion and ∼1.4 V (∼2.8 ⋅ 10{sup 8} V m{sup −1}) when in the gel phase with a divalent counter-ion. The number of water molecules for a fully hydrated DMPG membrane has been estimated to be 9.7 molecules per lipid in the gel phase and 17.5 molecules in the fluid phase, considerably smaller than inferred experimentally for 1,2-dimyristoyl-sn-glycero-3-phosphorylcholine (DMPC) membranes but comparable to the number inferred for 1,2-dilauroyl-sn-glycero-3-phosphoethanolamine (DLPE) membranes. Some of the properties of the DMPG membrane are compared with those of the neutral zwitterionic DMPC bilayer membrane at 303 K and 1 atm, which is the same reduced temperature with respect to the gel-to-fluid transition temperature as 310 K is for the DMPG bilayer membrane.« less

Grid-connected wind and photovoltaic system

NASA Astrophysics Data System (ADS)

Devabakthuni, Sindhuja

The objective of this thesis is to design a grid connected wind and photovoltaic system. A new model of converter control was designed which maintains the voltage of the bus to grid as constant when combined system of solar and wind is connected to AC bus. The model is designed to track maximum power at each point irrespective of changes in irradiance, temperature and wind speed which affects the power supplied to grid. Solar power from the sun is not constant as it is affected by changes in irradiances and temperature. Even the wind power is affected by wind speed. A MPPT controller was designed for both systems. A boost converter is designed which uses the pulses from MPPT controller to boost the output. Wind system consists of wind turbine block from the MATLAB with a pitch angle controller to maintain optimum pitch angle. The output from wind turbine is connected to a permanent magnet synchronous generator. The unregulated DC output from the photovoltaic system is directly given to boost converter. The AC output from the wind system is given to an uncontrolled rectifier to get a unregulated DC output. The unregulated DC output goes to the boost converter. A voltage source inverter was designed which converts the rectified DC output from the boost converter to AC power. The inverter is designed to maintain constant AC bus voltage irrespective of the disturbances in the power supply. Photovoltaic and wind systems are individually designed for 5KW each in MATLAB-Simulink environment. In this thesis, the models were subjected to changes in irradiance, temperature and wind speed and the results were interpreted. The model was successful in tracking maximum at every instant and the AC bus voltage was maintained constant throughout the simulation.

Contact angle of sessile drops in Lennard-Jones systems.

PubMed

Becker, Stefan; Urbassek, Herbert M; Horsch, Martin; Hasse, Hans

2014-11-18

Molecular dynamics simulations are used for studying the contact angle of nanoscale sessile drops on a planar solid wall in a system interacting via the truncated and shifted Lennard-Jones potential. The entire range between total wetting and dewetting is investigated by varying the solid-fluid dispersive interaction energy. The temperature is varied between the triple point and the critical temperature. A correlation is obtained for the contact angle in dependence of the temperature and the dispersive interaction energy. Size effects are studied by varying the number of fluid particles at otherwise constant conditions, using up to 150,000 particles. For particle numbers below 10,000, a decrease of the contact angle is found. This is attributed to a dependence of the solid-liquid surface tension on the droplet size. A convergence to a constant contact angle is observed for larger system sizes. The influence of the wall model is studied by varying the density of the wall. The effective solid-fluid dispersive interaction energy at a contact angle of θ = 90° is found to be independent of temperature and to decrease linearly with the solid density. A correlation is developed that describes the contact angle as a function of the dispersive interaction, the temperature, and the solid density. The density profile of the sessile drop and the surrounding vapor phase is described by a correlation combining a sigmoidal function and an oscillation term.

A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy

NASA Astrophysics Data System (ADS)

Schablitzki, T.; Rogal, J.; Drautz, R.

2017-06-01

Atomistic simulations of thermal desorption spectra for effusion from bulk materials to characterize binding or trapping sites are a challenging task as large system sizes as well as extended time scales are required. Here, we introduce an approach where we combine kinetic Monte Carlo with an analytic approximation of the superbasins within the framework of absorbing Markov chains. We apply our approach to the effusion of hydrogen from BCC iron, where the diffusion within bulk grains is coarse grained using absorbing Markov chains, which provide an exact solution of the dynamics within a superbasin. Our analytic approximation to the superbasin is transferable with respect to grain size and elliptical shapes and can be applied in simulations with constant temperature as well as constant heating rate. The resulting thermal desorption spectra are in close agreement with direct kinetic Monte Carlo simulations, but the calculations are computationally much more efficient. Our approach is thus applicable to much larger system sizes and provides a first step towards an atomistic understanding of the influence of structural features on the position and shape of peaks in thermal desorption spectra. This article is part of the themed issue 'The challenges of hydrogen and metals'.

A continuous dry 300 mK cooler for THz sensing applications.

PubMed

Klemencic, G M; Ade, P A R; Chase, S; Sudiwala, R; Woodcraft, A L

2016-04-01

We describe and demonstrate the automated operation of a novel cryostat design that is capable of maintaining an unloaded base temperature of less than 300 mK continuously, without the need to recycle the gases within the final cold head, as is the case for conventional single shot sorption pumped (3)He cooling systems. This closed dry system uses only 5 l of (3)He gas, making this an economical alternative to traditional systems where a long hold time is required. During testing, a temperature of 365 mK was maintained with a constant 20 μW load, simulating the cooling requirement of a far infrared camera.

Monthly mean forecast experiments with the GISS model

NASA Technical Reports Server (NTRS)

Spar, J.; Atlas, R. M.; Kuo, E.

1976-01-01

The GISS general circulation model was used to compute global monthly mean forecasts for January 1973, 1974, and 1975 from initial conditions on the first day of each month and constant sea surface temperatures. Forecasts were evaluated in terms of global and hemispheric energetics, zonally averaged meridional and vertical profiles, forecast error statistics, and monthly mean synoptic fields. Although it generated a realistic mean meridional structure, the model did not adequately reproduce the observed interannual variations in the large scale monthly mean energetics and zonally averaged circulation. The monthly mean sea level pressure field was not predicted satisfactorily, but annual changes in the Icelandic low were simulated. The impact of temporal sea surface temperature variations on the forecasts was investigated by comparing two parallel forecasts for January 1974, one using climatological ocean temperatures and the other observed daily ocean temperatures. The use of daily updated sea surface temperatures produced no discernible beneficial effect.

Numerical simulation of transport processes in injection mold-filling during production of a cylindrical object under isothermal and non-isothermal conditions

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

Kumar, A.; Ghoshdastidar, P.S.

1999-07-01

In this paper, numerical simulation of injection mold-filling during the production of a cylindrical object under isothermal and non-isothermal conditions is presented. The material of the object is low density polyethylene (LDPE) following power-law viscosity model for non-zero shear rate zone. However, where shear rate becomes zero, zero-shear viscosity value has been used. Three cases have been considered, namely (1) Isothermal filling at constant injection pressure, (2) Isothermal filling at constant flow rate, and (3) Non-isothermal filling at constant flow rate. For the case-(3), the viscosity of LDPE is also a function of temperature. The material of the mold ismore » steel. For the non-isothermal filling, the concept of melt-mold thermal contact resistance coefficient has been incorporated in the model. The length and diameter of the body in all three cases have been taken as 0.254 m and 0.00508 m respectively. The finite-difference method has been used to solve the governing differential equations for the processes. The results show excellent agreement with the corresponding equations for the processes. The results show excellent agreement with the corresponding analytical solutions for the first two cases showing the correctness of the numerical method. The simulation results for non-isothermal filling show physically realistic trends and lend insight into various important aspects of mold-filling including frozen skin layer.« less

Base Heating Sensitivity Study for a 4-Cluster Rocket Motor Configuration in Supersonic Freestream

NASA Technical Reports Server (NTRS)

Mehta, Manish; Canabal, Francisco; Tashakkor, Scott B.; Smith, Sheldon D.

2011-01-01

In support of launch vehicle base heating and pressure prediction efforts using the Loci-CHEM Navier-Stokes computational fluid dynamics solver, 35 numerical simulations of the NASA TND-1093 wind tunnel test have been modeled and analyzed. This test article is composed of four JP-4/LOX 500 lbf rocket motors exhausting into a Mach 2 - 3.5 wind tunnel at various ambient pressure conditions. These water-cooled motors are attached to a base plate of a standard missile forebody. We explore the base heating profiles for fully coupled finite-rate chemistry simulations, one-way coupled RAMP (Reacting And Multiphase Program using Method of Characteristics)-BLIMPJ (Boundary Layer Integral Matrix Program - Jet Version) derived solutions and variable and constant specific heat ratio frozen flow simulations. Variations in turbulence models, temperature boundary conditions and thermodynamic properties of the plume have been investigated at two ambient pressure conditions: 255 lb/sq ft (simulated low altitude) and 35 lb/sq ft (simulated high altitude). It is observed that the convective base heat flux and base temperature are most sensitive to the nozzle inner wall thermal boundary layer profile which is dependent on the wall temperature, boundary layer s specific energy and chemical reactions. Recovery shock dynamics and afterburning significantly influences convective base heating. Turbulence models and external nozzle wall thermal boundary layer profiles show less sensitivity to base heating characteristics. Base heating rates are validated for the highest fidelity solutions which show an agreement within +/-10% with respect to test data.

Model-based estimation of adiabatic flame temperature during coal gasification

NASA Astrophysics Data System (ADS)

Sarigul, Ihsan Mert

Coal gasification temperature distribution in the gasifier is one of the important issues. High temperature may increase the risk of corrosion of the gasifier wall or it may cause an increase in the amount of volatile compounds. At the same time, gasification temperature is a dominant factor for high conversion of products and completing the reactions during coal gasification in a short time. In the light of this information it can be said that temperature is one of key parameters of coal gasification to enhance the production of high heating value syngas and maximize refractory longevity. This study aims to predict the adiabatic flame temperatures of Australian bituminous coal and Indonesian roto coal in an entrained flow gasifier using different operating conditions with the ChemCAD simulation and design program. To achieve these objectives, two types of gasification parameters were carried out using simulation of a vertical entrained flow reactor: oxygen-to-coal feed ratio by kg/kg and pressure and steam-to-coal feed ratio by kg/kg and pressure. In the first part of study the adiabatic flame temperatures, coal gasification products and other coal characteristics of two types of coals were determined using ChemCAD software. During all simulations, coal feed rate, coal particle size, initial temperature of coal, water and oxygen were kept constant. The relationships between flame temperature, coal gasification products and operating parameters were fundamentally investigated. The second part of this study addresses the modeling of the flame temperature relation to methane production and other input parameters used previous chapter. The scope of this work was to establish a reasonable model in order to estimate flame temperature without any theoretical calculation. Finally, sensitivity analysis was performed after getting some basic correlations between temperature and input variables. According to the results, oxygen-to-coal feed ratio has the most influential effect on adiabatic flame temperature.

Germination shifts of C3 and C4 species under simulated global warming scenario.

PubMed

Zhang, Hongxiang; Yu, Qiang; Huang, Yingxin; Zheng, Wei; Tian, Yu; Song, Yantao; Li, Guangdi; Zhou, Daowei

2014-01-01

Research efforts around the world have been increasingly devoted to investigating changes in C3 and C4 species' abundance or distribution with global warming, as they provide important insight into carbon fluxes and linked biogeochemical cycles. However, changes in the early life stage (e.g. germination) of C3 and C4 species in response to global warming, particularly with respect to asymmetric warming, have received less attention. We investigated germination percentage and rate of C3 and C4 species under asymmetric (+3/+6°C at day/night) and symmetric warming (+5/+5°C at day/night), simulated by alternating temperatures. A thermal time model was used to calculate germination base temperature and thermal time constant. Two additional alternating temperature regimes were used to test temperature metrics effect. The germination percentage and rate increased continuously for C4 species, but increased and then decreased with temperature for C3 species under both symmetric and asymmetric warming. Compared to asymmetric warming, symmetric warming significantly overestimated the speed of germination percentage change with temperature for C4 species. Among the temperature metrics (minimum, maximum, diurnal temperature range and average temperature), maximum temperature was most correlated with germination of C4 species. Our results indicate that global warming may favour germination of C4 species, at least for the C4 species studied in this work. The divergent effects of asymmetric and symmetric warming on plant germination also deserve more attention in future studies.

Parametric and experimentally informed BWR Severe Accident Analysis Utilizing FeCrAl - M3FT-17OR020205041

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

Ott, Larry J.; Howell, Michael; Robb, Kevin R.

Iron-chromium-aluminum (FeCrAl) alloys are being considered as advanced fuel cladding concepts with enhanced accident tolerance. At high temperatures, FeCrAl alloys have slower oxidation kinetics and higher strength compared with zirconium-based alloys. FeCrAl could be used for fuel cladding and spacer or mixing vane grids in light water reactors and/or as channel box material in boiling water reactors (BWRs). There is a need to assess the potential gains afforded by the FeCrAl accident-tolerant-fuel (ATF) concept over the existing zirconium-based materials employed today. To accurately assess the response of FeCrAl alloys under severe accident conditions, a number of FeCrAl properties and characteristicsmore » are required. These include thermophysical properties as well as burst characteristics, oxidation kinetics, possible eutectic interactions, and failure temperatures. These properties can vary among different FeCrAl alloys. Oak Ridge National Laboratory has pursued refined values for the oxidation kinetics of the B136Y FeCrAl alloy (Fe-13Cr-6Al wt %). This investigation included oxidation tests with varying heating rates and end-point temperatures in a steam environment. The rate constant for the low-temperature oxidation kinetics was found to be higher than that for the commercial APMT FeCrAl alloy (Fe-21Cr-5Al-3Mo wt %). Compared with APMT, a 5 times higher rate constant best predicted the entire dataset (root mean square deviation). Based on tests following heating rates comparable with those the cladding would experience during a station blackout, the transition to higher oxidation kinetics occurs at approximately 1,500°C. A parametric study varying the low-temperature FeCrAl oxidation kinetics was conducted for a BWR plant using FeCrAl fuel cladding and channel boxes using the MELCOR code. A range of station blackout severe accident scenarios were simulated for a BWR/4 reactor with Mark I containment. Increasing the FeCrAl low-temperature oxidation rate constant (3 times and 10 times that of the rate constant for APMT) had a negligible impact on the early stages of the accident and minor impacts on the accident progression after the first relocation of the fuel. At temperatures below 1,500°C, increasing the rate constant for APMT by a factor of 10 still resulted in only minor FeCrAl oxidation. In general, the gains afforded by the FeCrAl enhanced ATF concept with respect to accident sequence timing and combustible gas generation are consistent with previous efforts. Compared with the traditional Zircaloy-based cladding and channel box system, the FeCrAl concept could provide a few extra hours of time for operators to take mitigating actions and/or for evacuations to take place. A coolable core geometry is retained longer, enhancing the ability to stabilize an accident. For example, a station blackout was simulated in which cooling water injection was lost 36 hours after shutdown. The timing to first fuel relocation was delayed by approximately 5 h for the FeCrAl ATF concept compared with that of the traditional Zircaloy-based cladding and channel box system.« less

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy S.; Perusek, Gail P.; Ibrahim, Mounir B.

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow parameter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

Use of an approximate similarity principle for the thermal scaling of a full-scale thrust augmenting ejector

NASA Technical Reports Server (NTRS)

Barankiewicz, Wendy; Perusek, Gail P.; Ibrahim, Mounir

1992-01-01

Full temperature ejector model simulations are expensive, and difficult to implement experimentally. If an approximate similarity principle could be established, properly chosen performance parameters should be similar for both hot and cold flow tests if the initial Mach number and total pressures of the flow field are held constant. Existing ejector data is used to explore the utility of one particular similarity principle; the Munk and Prim similarity principle for isentropic flows. Static performance test data for a full-scale thrust augmenting ejector are analyzed for primary flow temperatures up to 1560 R. At different primary temperatures, exit pressure contours are compared for similarity. A nondimensional flow paramenter is then used to eliminate primary nozzle temperature dependence and verify similarity between the hot and cold flow experiments.

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

Fang Qiliang; Herczeg, Gregory J.; Rizzuto, Aaron

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 amore » 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.« less

Molecular dynamic simulation of Ar-Kr mixture across a rough walled nanochannel: Velocity and temperature profiles

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

Pooja,, E-mail: pupooja16@gmail.com; Ahluwalia, P. K., E-mail: pk-ahluwalia7@yahoo.com; Pathania, Y.

2015-05-15

This paper presents the results from a molecular dynamics simulation of mixture of argon and krypton in the Poiseuille flow across a rough walled nanochannel. The roughness effect on liquid nanoflows has recently drawn attention The computational software used for carrying out the molecular dynamics simulations is LAMMPS. The fluid flow takes place between two parallel plates and is bounded by horizontal rough walls in one direction and periodic boundary conditions are imposed in the other two directions. Each fluid atom interacts with other fluid atoms and wall atoms through Leenard-Jones (LJ) potential with a cut off distance of 5.0.more » To derive the flow a constant force is applied whose value is varied from 0.1 to 0.3 and velocity profiles and temperature profiles are noted for these values of forces. The velocity profile and temperature profiles are also looked at different channel widths of nanochannel and at different densities of mixture. The velocity profile and temperature profile of rough walled nanochannel are compared with that of smooth walled nanochannel and it is concluded that mean velocity increases with increase in channel width, force applied and decrease in density also with introduction of roughness in the walls of nanochannel mean velocity again increases and results also agree with the analytical solution of a Poiseuille flow.« less

Insights from Synthetic Star-forming Regions. I. Reliable Mock Observations from SPH Simulations

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

Koepferl, Christine M.; Robitaille, Thomas P.; Biscani, Francesco

Through synthetic observations of a hydrodynamical simulation of an evolving star-forming region, we assess how the choice of observational techniques affects the measurements of properties that trace star formation. Testing and calibrating observational measurements requires synthetic observations that are as realistic as possible. In this part of the series (Paper I), we explore different techniques for mapping the distributions of densities and temperatures from the particle-based simulations onto a Voronoi mesh suitable for radiative transfer and consequently explore their accuracy. We further test different ways to set up the radiative transfer in order to produce realistic synthetic observations. We give amore » detailed description of all methods and ultimately recommend techniques. We have found that the flux around 20 μ m is strongly overestimated when blindly coupling the dust radiative transfer temperature with the hydrodynamical gas temperature. We find that when instead assuming a constant background dust temperature in addition to the radiative transfer heating, the recovered flux is consistent with actual observations. We present around 5800 realistic synthetic observations for Spitzer and Herschel bands, at different evolutionary time-steps, distances, and orientations. In the upcoming papers of this series (Papers II, III, and IV), we will test and calibrate measurements of the star formation rate, gas mass, and the star formation efficiency using our realistic synthetic observations.« less

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy

PubMed Central

Sharma, Aayush; Singh, Prashant; Johnson, Duane D.; Liaw, Peter K.; Balasubramanian, Ganesh

2016-01-01

Computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study AlxCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al0.1CrCoFeNi. PMID:27498807

Atomistic clustering-ordering and high-strain deformation of an Al 0.1CrCoFeNi high-entropy alloy

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

Sharma, Aayush; Singh, Prashant; Johnson, Duane D.

2016-08-08

Here, computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived propertiesmore » are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study Al xCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al 0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al 0.1CrCoFeNi.« less

Molecular dynamic simulation of Ar-Kr mixture across a rough walled nanochannel: Velocity & temperature profiles

NASA Astrophysics Data System (ADS)

Pooja, Pathania, Y.; Ahluwalia, P. K.

2015-05-01

This paper presents the results from a molecular dynamics simulation of mixture of argon and krypton in the Poiseuille flow across a rough walled nanochannel. The roughness effect on liquid nanoflows has recently drawn attention The computational software used for carrying out the molecular dynamics simulations is LAMMPS. The fluid flow takes place between two parallel plates and is bounded by horizontal rough walls in one direction and periodic boundary conditions are imposed in the other two directions. Each fluid atom interacts with other fluid atoms and wall atoms through Leenard-Jones (LJ) potential with a cut off distance of 5.0. To derive the flow a constant force is applied whose value is varied from 0.1 to 0.3 and velocity profiles and temperature profiles are noted for these values of forces. The velocity profile and temperature profiles are also looked at different channel widths of nanochannel and at different densities of mixture. The velocity profile and temperature profile of rough walled nanochannel are compared with that of smooth walled nanochannel and it is concluded that mean velocity increases with increase in channel width, force applied and decrease in density also with introduction of roughness in the walls of nanochannel mean velocity again increases and results also agree with the analytical solution of a Poiseuille flow.

WEST-3 wind turbine simulator development

NASA Technical Reports Server (NTRS)

Hoffman, J. A.; Sridhar, S.

1985-01-01

The software developed for WEST-3, a new, all digital, and fully programmable wind turbine simulator is given. The process of wind turbine simulation on WEST-3 is described in detail. The major steps are, the processing of the mathematical models, the preparation of the constant data, and the use of system software generated executable code for running on WEST-3. The mechanics of reformulation, normalization, and scaling of the mathematical models is discussed in detail, in particulr, the significance of reformulation which leads to accurate simulations. Descriptions for the preprocessor computer programs which are used to prepare the constant data needed in the simulation are given. These programs, in addition to scaling and normalizing all the constants, relieve the user from having to generate a large number of constants used in the simulation. Also given are brief descriptions of the components of the WEST-3 system software: Translator, Assembler, Linker, and Loader. Also included are: details of the aeroelastic rotor analysis, which is the center of a wind turbine simulation model, analysis of the gimbal subsystem; and listings of the variables, constants, and equations used in the simulation.

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.)

Dual-Pump CARS Temperature and Species Concentration Measurements in a Supersonic Combustor

NASA Technical Reports Server (NTRS)

O'Byrne, S.; Danehy, P. M.; Tedder, S. A.; Cutler, A. D.

2007-01-01

The dual-pump coherent anti-Stokes Raman scattering (CARS) method was used to measure temperature and the mole fractions of N2 and O2 in a supersonic combustor. Experiments were conducted in NASA Langley Research Center s Direct Connect Supersonic Combustion Test Facility. In this facility, H2 and oxygen-enriched air burn to increase the enthalpy of the simulated air test gas. This gas is expanded through a Mach 2 nozzle and into a combustor model consisting of a short constant-area section followed by a small rearward-facing step and another constant-area section. At the end of this straight section, H2 fuel is injected at Mach 2 and at a 30 angle with respect to the freestream. One wall of the duct then expands at a 3 angle for over 1 meter. The ensuing combustion is probed optically through ports in the side of the combustor. Dual-pump CARS measurements were performed at the facility nozzle exit and at four planes downstream of fuel injection. Maps are presented of the mean temperature, as well as N2 and O2 mean mole fraction fields. Correlations between fluctuations of the different measured parameters are also presented.

Simulation on Melting Process of Water Using Molecular Dynamics Method

NASA Astrophysics Data System (ADS)

Okawa, Seiji; Saito, Akio; Kang, Chaedong

Simulation on phase change from ice to water was presented using molecular dynamics method. 576molecules were placed in a cell at ice forming arrangement. The volume of the cell was fixed so that the density of ice was kept at 923 kg/m3. Periodic boundary condition was used. According to the phase diagram of water, melting point of ice at the density of 923 kg/m3 is about 400 K. In order to perform melting process from surface, only the molecules near the boundary were scaled at each time step to keep its average temperature at 420 K, and the average temperature of other molecules were set to 350 K as initial condition. By observing time variation of the change in molecular arrangement, it was found that the hydrogen bond network near the boundary surface started to break its configuration and the melting surface moved towards the center until no more ice forming configuration was observed. This phenomenon was also discussed in a form of temperature and energy variation. The total energy increased and reached to a steady state at the time around 6.5 ps. This increment was due to the energy supplied from the boundary at a constant temperature. The temperature in the cell kept almost constant at 380 K during the period between 0.6 and 5.5 ps. This period coincides with melting process observed in molecular arrangement. Hence, it can be said that 380 K corresponds to the melting point. The total energy stored in the cell consisted of sensible and latent heat. Specific heat of water and ice were calculated, and they were found to be 5.6 kJ/kg·K and 3.7 kJ/kg·K, respectively. Hence, latent heat was found to be 316kJ/kg. These values agreed quite well to the physical properties of water.

First-principles prediction of the effects of temperature and solvent selection on the dimerization of benzoic acid.

PubMed

Pham, Hieu H; Taylor, Christopher D; Henson, Neil J

2013-01-24

We introduce a procedure of quantum chemical calculations (B3P86/6-31G**) to study carboxylic acid dimerization and its correlation with temperature and properties of the solvent. Benzoic acid is chosen as a model system for studying dimerization via hydrogen bonding. Organic solvents are simulated using the self-consistent reaction field (SCRF) method with the polarized continuum model (PCM). The cyclic dimer is the most stable structure both in gas phase and solution. Dimer mono- and dihydrates could be found in the gas phase if acid molecules are in contact with water vapor. However, the formation of these hydrated conformers is very limited and cyclic dimer is the principal conformer to coexist with monomer acid in solution. Solvation of the cyclic dimer is more favorable compared to other complexes, partially due to the diminishing of hydrogen bonding capability and annihilation of dipole moments. Solvents have a strong effect on inducing dimer dissociation and this dependence is more pronounced at low dielectric constants. By accounting for selected terms in the total free energy of solvation, the solvation entropy could be incorporated to predict the dimer behavior at elevated temperatures. The temperature dependence of benzoic acid dimerization obtained by this technique is in good agreement with available experimental measurements, in which a tendency of dimer to dissociate is observed with increased temperatures. In addition, dimer breakup is more sensitive to temperature in low dielectric environments rather than in solvents with a higher dielectric constant.

Heat Transfer Model for Hot Air Balloons

NASA Astrophysics Data System (ADS)

Llado-Gambin, Adriana

A heat transfer model and analysis for hot air balloons is presented in this work, backed with a flow simulation using SolidWorks. The objective is to understand the major heat losses in the balloon and to identify the parameters that affect most its flight performance. Results show that more than 70% of the heat losses are due to the emitted radiation from the balloon envelope and that convection losses represent around 20% of the total. A simulated heating source is also included in the modeling based on typical thermal input from a balloon propane burner. The burner duty cycle to keep a constant altitude can vary from 10% to 28% depending on the atmospheric conditions, and the ambient temperature is the parameter that most affects the total thermal input needed. The simulation and analysis also predict that the gas temperature inside the balloon decreases at a rate of -0.25 K/s when there is no burner activity, and it increases at a rate of +1 K/s when the balloon pilot operates the burner. The results were compared to actual flight data and they show very good agreement indicating that the major physical processes responsible for balloon performance aloft are accurately captured in the simulation.

Constant pressure and temperature discrete-time Langevin molecular dynamics

NASA Astrophysics Data System (ADS)

Grønbech-Jensen, Niels; Farago, Oded

2014-11-01

We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are built on our previously developed stochastic thermostat, which has been shown to provide correct statistical configurational sampling for any time step that yields stable trajectories. Here, we extend the method and develop a set of discrete-time equations of motion for both particle dynamics and system volume in order to seek pressure control that is insensitive to the choice of the numerical time step. The resulting method is simple, practical, and efficient. The method is demonstrated through direct numerical simulations of two characteristic model systems—a one-dimensional particle chain for which exact statistical results can be obtained and used as benchmarks, and a three-dimensional system of Lennard-Jones interacting particles simulated in both solid and liquid phases. The results, which are compared against the method of Kolb and Dünweg [J. Chem. Phys. 111, 4453 (1999)], show that the new method behaves according to the objective, namely that acquired statistical averages and fluctuations of configurational measures are accurate and robust against the chosen time step applied to the simulation.

Modeling the Gas Nitriding Process of Low Alloy Steels

NASA Astrophysics Data System (ADS)

Yang, M.; Zimmerman, C.; Donahue, D.; Sisson, R. D.

2013-07-01

The effort to simulate the nitriding process has been ongoing for the last 20 years. Most of the work has been done to simulate the nitriding process of pure iron. In the present work a series of experiments have been done to understand the effects of the nitriding process parameters such as the nitriding potential, temperature, and time as well as surface condition on the gas nitriding process for the steels. The compound layer growth model has been developed to simulate the nitriding process of AISI 4140 steel. In this paper the fundamentals of the model are presented and discussed including the kinetics of compound layer growth and the determination of the nitrogen diffusivity in the diffusion zone. The excellent agreements have been achieved for both as-washed and pre-oxided nitrided AISI 4140 between the experimental data and simulation results. The nitrogen diffusivity in the diffusion zone is determined to be constant and only depends on the nitriding temperature, which is ~5 × 10-9 cm2/s at 548 °C. It proves the concept of utilizing the compound layer growth model in other steels. The nitriding process of various steels can thus be modeled and predicted in the future.

Pre-mixed flame simulations for non-unity Lewis numbers

NASA Technical Reports Server (NTRS)

Rutland, C. J.; Trouve, A.

1990-01-01

A principal effect of turbulence on premixed flames in the flamelet region is to wrinkle the flame fronts. For non-unity Lewis numbers (Le), the local flame structure is altered in curved regions. This effect is examined using direct numerical simulations of the three dimensional, constant density, decaying isotropic turbulence with a single step, finite rate chemical reaction. Simulations of Lewis numbers 0.8, 1.0, and 1.2 are compared. The turbulent flame speed, S(sub T), increases as Le decreases. The correlation between S(sub T) and u prime found in previous Le = 1 simulations has a strong Lewis number dependency. The variance of the pdf of the flame curvature increases as Le decreases, indicating that the flames become more wrinkled. A strong correlation between local flame speed and curvature was found. For Le greater than 1, the flame speed increases in regions concave towards the products and decreases in convex regions. The opposite correlation was found for Le less than 1. The mean temperature of the products was also found to vary with Lewis number. For Le = 0.8, it is less than the adiabatic flame temperature and for Le = 1.2 it is greater.

A simple method to measure the complex permittivity of materials at variable temperatures

NASA Astrophysics Data System (ADS)

Yang, Xiaoqing; Yin, Yang; Liu, Zhanwei; Zhang, Di; Wu, Shiyue; Yuan, Jianping; Li, Lixin

2017-10-01

Measurement of the complex permittivity (CP) of a material at different temperatures in microwave heating applications is difficult and complicated. In this paper a simple and convenient method is employed to measure the CP of a material over variable temperature. In this method the temperature of a sample is increased experimentally to obtain the formula for the relationship between CP and temperature by a genetic algorithm. We chose agar solution (sample) and a Yangshao reactor (microwave heating system) to validate the reliability and feasibility of this method. The physical parameters (the heat capacity, C p , density, ρ, and thermal conductivity, k) of the sample are set as constants in the process of simulation and inversion. We analyze the influence of the variation of physical parameters with temperature on the accuracy of the inversion results. It is demonstrated that the variation of these physical parameters has little effect on the inversion results in a certain temperature range.

Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions.

PubMed

Jia, Jihui; Liang, Yunfeng; Tsuji, Takeshi; Murata, Sumihiko; Matsuoka, Toshifumi

2017-05-02

Molecular dynamic simulations were performed to determine the elastic constants of carbon dioxide (CO 2 ) and methane (CH 4 ) hydrates at one hundred pressure-temperature data points, respectively. The conditions represent marine sediments and permafrost zones where gas hydrates occur. The shear modulus and Young's modulus of the CO 2 hydrate increase anomalously with increasing temperature, whereas those of the CH 4 hydrate decrease regularly with increase in temperature. We ascribe this anomaly to the kinetic behavior of the linear CO 2 molecule, especially those in the small cages. The cavity space of the cage limits free rotational motion of the CO 2 molecule at low temperature. With increase in temperature, the CO 2 molecule can rotate easily, and enhance the stability and rigidity of the CO 2 hydrate. Our work provides a key database for the elastic properties of gas hydrates, and molecular insights into stability changes of CO 2 hydrate from high temperature of ~5 °C to low decomposition temperature of ~-150 °C.

Experiment and simulation of a LiFePO4 battery pack with a passive thermal management system using composite phase change material and graphite sheets

NASA Astrophysics Data System (ADS)

Lin, Chunjing; Xu, Sichuan; Chang, Guofeng; Liu, Jinling

2015-02-01

A passive thermal management system (TMS) for LiFePO4 battery modules using phase change material (PCM) as the heat dissipation source to control battery temperature rise is developed. Expanded graphite matrix and graphite sheets are applied to compensate low thermal conductivity of PCM and improve temperature uniformity of the batteries. Constant current discharge and mixed charge-discharge duties were applied on battery modules with and without PCM on a battery thermal characteristics test platform. Experimental results show that PCM cooling significantly reduces the battery temperature rise during short-time intense use. It is also found that temperature uniformity across the module deteriorates with the increasing of both discharge time and current rates. The maximum temperature differences at the end of 1C and 2C-rate discharges are both less than 5 °C, indicating a good performance in battery thermal uniformity of the passive TMS. Experiments on warm-keeping performance show that the passive TMS can effectively keep the battery within its optimum operating temperature for a long time during cold weather uses. A three dimensional numerical model of the battery pack with the passive TMS was conducted using ANSYS Fluent. Temperature profiles with respect to discharging time reveal that simulation shows good agreement with experiment at 1C-discharge rate.

Seed dormancy and germination of Halophila ovalis mediated by simulated seasonal temperature changes

NASA Astrophysics Data System (ADS)

Statton, John; Sellers, Robert; Dixon, Kingsley W.; Kilminster, Kieryn; Merritt, David J.; Kendrick, Gary A.

2017-11-01

The seagrass, Halophila ovalis plays an important ecological and sediment stability role in estuarine systems in Australia with the species in decline in many sites. Halophila ovalis is a facultative annual, relying mainly on recruitment from the sediment seed bank for the annual regeneration of meadows. Despite this, there is little understanding of seed dormancy releasing mechanisms and germination cues. Using H. ovalis seed from the warm temperate Swan River Estuary in Western Australia, the germination ecology of H. ovalis was investigated by simulating the natural seasonal variation in water temperatures. The proportion of germinating seeds was found to be significantly different among temperature treatments (p < 0.001). The treatment with the longest period of cold exposure at 15 °C followed by an increase in temperature to 20-25 °C (i.e. cold stratification) had the highest final mean germination of 32% and the fastest germination rate. Seeds exposed to constant mean winter temperatures of 15 °C had the slowest germination rate with less than two seeds germinating over 118 days. Thus temperature is a key germination cue for H. ovalis seeds and these data infer that cold stratification is an important dormancy releasing mechanism. This finding has implications for recruitment in facultative annual species like H. ovalis under global warming since the trend for increasing water temperatures in the region may limit seed-based recruitment in the future.

Elastic Constants of Ni-Mn-Ga Magnetic Shape Memory Alloys

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

Stipcich, M.; Manosa, L.; Planes, A.

2004-01-01

We have measured the adiabatic second order elastic constants of two Ni-Mn-Ga magnetic shape memory crystals with different martensitic transition temperatures, using ultrasonic methods. The temperature dependence of the elastic constants has been followed across the ferromagnetic transition and down to the martensitic transition temperature. Within experimental errors no noticeable change in any of the elastic constants has been observed at the Curie point. The temperature dependence of the shear elastic constant C' has been found to be very different for the two alloys. Such a different behavior is in agreement with recent theoretical predictions for systems undergoing multi-stage structuralmore » transitions.« less

DSMC Simulations of High Mach Number Taylor-Couette Flow

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev

2017-11-01

The main focus of this work is to characterise the Taylor-Couette flow of an ideal gas between two coaxial cylinders at Mach number Ma =(Uw /√{ kbTw / m }) in the range 0.01

Gas sorption and barrier properties of polymeric membranes from molecular dynamics and Monte Carlo simulations.

PubMed

Cozmuta, Ioana; Blanco, Mario; Goddard, William A

2007-03-29

It is important for many industrial processes to design new materials with improved selective permeability properties. Besides diffusion, the molecule's solubility contributes largely to the overall permeation process. This study presents a method to calculate solubility coefficients of gases such as O2, H2O (vapor), N2, and CO2 in polymeric matrices from simulation methods (Molecular Dynamics and Monte Carlo) using first principle predictions. The generation and equilibration (annealing) of five polymer models (polypropylene, polyvinyl alcohol, polyvinyl dichloride, polyvinyl chloride-trifluoroethylene, and polyethylene terephtalate) are extensively described. For each polymer, the average density and Hansen solubilities over a set of ten samples compare well with experimental data. For polyethylene terephtalate, the average properties between a small (n = 10) and a large (n = 100) set are compared. Boltzmann averages and probability density distributions of binding and strain energies indicate that the smaller set is biased in sampling configurations with higher energies. However, the sample with the lowest cohesive energy density from the smaller set is representative of the average of the larger set. Density-wise, low molecular weight polymers tend to have on average lower densities. Infinite molecular weight samples do however provide a very good representation of the experimental density. Solubility constants calculated with two ensembles (grand canonical and Henry's constant) are equivalent within 20%. For each polymer sample, the solubility constant is then calculated using the faster (10x) Henry's constant ensemble (HCE) from 150 ps of NPT dynamics of the polymer matrix. The influence of various factors (bad contact fraction, number of iterations) on the accuracy of Henry's constant is discussed. To validate the calculations against experimental results, the solubilities of nitrogen and carbon dioxide in polypropylene are examined over a range of temperatures between 250 and 650 K. The magnitudes of the calculated solubilities agree well with experimental results, and the trends with temperature are predicted correctly. The HCE method is used to predict the solubility constants at 298 K of water vapor and oxygen. The water vapor solubilities follow more closely the experimental trend of permeabilities, both ranging over 4 orders of magnitude. For oxygen, the calculated values do not follow entirely the experimental trend of permeabilities, most probably because at this temperature some of the polymers are in the glassy regime and thus are diffusion dominated. Our study also concludes large confidence limits are associated with the calculated Henry's constants. By investigating several factors (terminal ends of the polymer chains, void distribution, etc.), we conclude that the large confidence limits are intimately related to the polymer's conformational changes caused by thermal fluctuations and have to be regarded--at least at microscale--as a characteristic of each polymer and the nature of its interaction with the solute. Reducing the mobility of the polymer matrix as well as controlling the distribution of the free (occupiable) volume would act as mechanisms toward lowering both the gas solubility and the diffusion coefficients.

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

Shyam, Amit; Lara-Curzio, Edgar

This paper reports on the langatate (LGT) elastic constants measured from room temperature (25 C) to 1100 C using resonant ultrasound spectroscopy (RUS). The constants were extracted by fitting the resonant peaks with those calculated by Lagrangian mechanics at each temperature where the RUS measurements were taken. In addition, the RUS technique was used to extract the piezoelectric constants in the 25 C to 120 C temperature range. This work also publishes a set of temperature coefficients for the elastic constants up to 1100 C. For the measurements, six parallelepiped LGT samples were aligned, cut, ground, and polished at themore » University of Maine. The samples were aligned to two different crystal orientations, to increase the reliability of the constant fitting. The extraction of LGT elastic constants up to 1100 C presented in this paper represents a critical step towards the design and fabrication of LGT acoustic wave devices for high temperature and harsh environment applications.« less

Modelling of plasma-wall interaction and impurity transport in fusion devices and prompt deposition of tungsten as application

NASA Astrophysics Data System (ADS)

Kirschner, A.; Tskhakaya, D.; Brezinsek, S.; Borodin, D.; Romazanov, J.; Ding, R.; Eksaeva, A.; Linsmeier, Ch

2018-01-01

Main processes of plasma-wall interaction and impurity transport in fusion devices and their impact on the availability of the devices are presented and modelling tools, in particular the three-dimensional Monte-Carlo code ERO, are introduced. The capability of ERO is demonstrated on the example of tungsten erosion and deposition modelling. The dependence of tungsten deposition on plasma temperature and density is studied by simulations with a simplified geometry assuming (almost) constant plasma parameters. The amount of deposition increases with increasing electron temperature and density. Up to 100% of eroded tungsten can be promptly deposited near to the location of erosion at very high densities (˜1 × 1014 cm-3 expected e.g. in the divertor of ITER). The effect of the sheath characteristics on tungsten prompt deposition is investigated by using particle-in-cell (PIC) simulations to spatially resolve the plasma parameters inside the sheath. Applying PIC data instead of non-resolved sheath leads in general to smaller tungsten deposition, which is mainly due to a density and temperature decrease towards the surface within the sheath. Two-dimensional tungsten erosion/deposition simulations, assuming symmetry in toroidal direction but poloidally spatially varying plasma parameter profiles, have been carried out for the JET divertor. The simulations reveal, similar to experimental findings, that tungsten gross erosion is dominated in H-mode plasmas by the intra-ELM phases. However, due to deposition, the net tungsten erosion can be similar within intra- and inter-ELM phases if the inter-ELM electron temperature is high enough. Also, the simulated deposition fraction of about 84% in between ELMs is in line with spectroscopic observations from which a lower limit of 50% has been estimated.

Irreversible Brownian Heat Engine

NASA Astrophysics Data System (ADS)

Taye, Mesfin Asfaw

2017-10-01

We model a Brownian heat engine as a Brownian particle that hops in a periodic ratchet potential where the ratchet potential is coupled with a linearly decreasing background temperature. We show that the efficiency of such Brownian heat engine approaches the efficiency of endoreversible engine η =1-√{{Tc/Th}} [23]. On the other hand, the maximum power efficiency of the engine approaches η ^{MAX}=1-({Tc/Th})^{1\\over 4}. It is shown that the optimized efficiency always lies between the efficiency at quasistatic limit and the efficiency at maximum power while the efficiency at maximum power is always less than the optimized efficiency since the fast motion of the particle comes at the expense of the energy cost. If the heat exchange at the boundary of the heat baths is included, we show that such a Brownian heat engine has a higher performance when acting as a refrigerator than when operating as a device subjected to a piecewise constant temperature. The role of time on the performance of the motor is also explored via numerical simulations. Our numerical results depict that the time t and the external load dictate the direction of the particle velocity. Moreover, the performance of the heat engine improves with time. At large t (steady state), the velocity, the efficiency and the coefficient of performance of the refrigerator attain their maximum value. Furthermore, we study the effect of temperature by considering a viscous friction that decreases exponentially as the background temperature increases. Our result depicts that the Brownian particle exhibits a fast unidirectional motion when the viscous friction is temperature dependent than that of constant viscous friction. Moreover, the efficiency of this motor is considerably enhanced when the viscous friction is temperature dependent. On the hand, the motor exhibits a higher performance of the refrigerator when the viscous friction is taken to be constant.

The effects of increased constant incubation temperature and cumulative acute heat shock exposures on morphology and survival of Lake Whitefish (Coregonus clupeaformis) embryos.

PubMed

Lee, Abigail H; Eme, John; Mueller, Casey A; Manzon, Richard G; Somers, Christopher M; Boreham, Douglas R; Wilson, Joanna Y

2016-04-01

Increasing incubation temperatures, caused by global climate change or thermal effluent from industrial processes, may influence embryonic development of fish. This study investigates the cumulative effects of increased incubation temperature and repeated heat shocks on developing Lake Whitefish (Coregonus clupeaformis) embryos. We studied the effects of three constant incubation temperatures (2°C, 5°C or 8°C water) and weekly, 1-h heat shocks (+3°C) on hatching time, survival and morphology of embryos, as these endpoints may be particularly susceptible to temperature changes. The constant temperatures represent the predicted magnitude of elevated water temperatures from climate change and industrial thermal plumes. Time to the pre-hatch stage decreased as constant incubation temperature increased (148d at 2°C, 92d at 5°C, 50d at 8°C), but weekly heat shocks did not affect time to hatch. Mean survival rates and embryo morphometrics were compared at specific developmental time-points (blastopore, eyed, fin flutter and pre-hatch) across all treatments. Constant incubation temperatures or +3°C heat-shock exposures did not significantly alter cumulative survival percentage (~50% cumulative survival to pre-hatch stage). Constant warm incubation temperatures did result in differences in morphology in pre-hatch stage embryos. 8°C and 5°C embryos were significantly smaller and had larger yolks than 2°C embryos, but heat-shocked embryos did not differ from their respective constant temperature treatment groups. Elevated incubation temperatures may adversely alter Lake Whitefish embryo size at hatch, but weekly 1-h heat shocks did not affect size or survival at hatch. These results suggest that intermittent bouts of warm water effluent (e.g., variable industrial emissions) are less likely to negatively affect Lake Whitefish embryonic development than warmer constant incubation temperatures that may occur due to climate change. Copyright © 2016 Elsevier Ltd. All rights reserved.

Acoustic waves in the solar atmosphere. VII - Non-grey, non-LTE H(-) models

NASA Technical Reports Server (NTRS)

Schmitz, F.; Ulmschneider, P.; Kalkofen, W.

1985-01-01

The propagation and shock formation of radiatively damped acoustic waves in the solar chromosphere are studied under the assumption that H(-) is the only absorber; the opacity is non-grey. Deviations from local thermodynamic equilibrium (LTE) are permitted. The results of numerical simulations show the depth dependence of the heating by the acoustic waves to be insensitive to the mean state of the atmosphere. After the waves have developed into shocks, their energy flux decays exponentially with a constant damping length of about 1.4 times the pressure scale height, independent of initial flux and wave period. Departures from LTE have a strong influence on the mean temperature structure in dynamical chromosphere models; this is even more pronounced in models with reduced particle density - simulating conditions in magnetic flux tubes - which show significantly increased temperatures in response to mechanical heating. When the energy dissipation of the waves is sufficiently large to dissociate most of the H(-) ions, a strong temperature rise is found that is reminiscent of the temperature structure in the transition zone between chromosphere and corona; the energy flux remaining in the waves then drives mass motions.

Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method.

PubMed

Neto, A F G; Lopes, F S; Carvalho, E V; Huda, M N; Neto, A M J C; Machado, N T

2015-10-01

This paper presents a theoretical study using density functional theory to calculate thermodynamics properties of major molecules compounds at gas phase of fuels like gasoline, ethanol, and gasoline-ethanol mixture in thermal equilibrium on temperature range up to 1500 K. We simulated a composition of gasoline mixture with ethanol for a thorough study of thermal energy, enthalpy, Gibbs free energy, entropy, heat capacity at constant pressure with respect to temperature in order to study the influence caused by ethanol as an additive to gasoline. We used semi-empirical computational methods as well in order to know the efficiency of other methods to simulate fuels through this methodology. In addition, the ethanol influence through the changes in percentage fractions of chemical energy released in combustion reaction and the variations on thermal properties for autoignition temperatures of fuels was analyzed. We verified how ethanol reduces the chemical energy released by gasoline combustion and how at low temperatures the gas phase fuels in thermal equilibrium have similar thermodynamic behavior. Theoretical results were compared with experimental data, when available, and showed agreement. Graphical Abstract Thermodynamic analysis of fuels in gas phase.

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.

Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials.

PubMed

Gelb, Lev D; Chakraborty, Somendra Nath

2011-12-14

The normal boiling points are obtained for a series of metals as described by the "quantum-corrected Sutton Chen" (qSC) potentials [S.-N. Luo, T. J. Ahrens, T. Çağın, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003)]. Instead of conventional Monte Carlo simulations in an isothermal or expanded ensemble, simulations were done in the constant-NPH adabatic variant of the Gibbs ensemble technique as proposed by Kristóf and Liszi [Chem. Phys. Lett. 261, 620 (1996)]. This simulation technique is shown to be a precise tool for direct calculation of boiling temperatures in high-boiling fluids, with results that are almost completely insensitive to system size or other arbitrary parameters as long as the potential truncation is handled correctly. Results obtained were validated using conventional NVT-Gibbs ensemble Monte Carlo simulations. The qSC predictions for boiling temperatures are found to be reasonably accurate, but substantially underestimate the enthalpies of vaporization in all cases. This appears to be largely due to the systematic overestimation of dimer binding energies by this family of potentials, which leads to an unsatisfactory description of the vapor phase. © 2011 American Institute of Physics

Molecular dynamics simulations of stratum corneum lipid models: fatty acids and cholesterol.

PubMed

Höltje, M; Förster, T; Brandt, B; Engels, T; von Rybinski, W; Höltje, H D

2001-03-09

We report the results of an investigation on stratum corneum lipids, which present the main barrier of the skin. Molecular dynamics simulations, thermal analysis and FTIR measurements were applied. The primary objective of this work was to study the effect of cholesterol on skin structure and dynamics. Two molecular models were constructed, a free fatty acid bilayer (stearic acid, palmitic acid) and a fatty acid/cholesterol mixture at a 1:1 molar ratio. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. The resulting model structures were characterized by calculating surface areas per headgroup, conformational properties, atom densities and order parameters of the fatty acids. Analysis of the simulations indicates that the free fatty acid fraction of stratum corneum lipids stays in a highly ordered crystalline state at skin temperatures. The phase behavior is strongly influenced when cholesterol is added. Cholesterol smoothes the rigid phases of the fatty acids: the order of the hydrocarbon tails (mainly of the last eight bonds) is reduced, the area per molecule becomes larger, the fraction of trans dihedrals is lower and the hydrophobic thickness is reduced. The simulation results are in good agreement with our experimental data from FTIR analysis and NIR-FT Raman spectroscopy.

Spin-up simulation behaviors in a climate model to build a basement of long-time simulation

NASA Astrophysics Data System (ADS)

Lee, J.; Xue, Y.; De Sales, F.

2015-12-01

It is essential to develop start-up information when conducting long-time climate simulation. In case that the initial condition is already available from the previous simulation of same type model this does not necessary; however, if not, model needs spin-up simulation to have adjusted and balanced initial condition with the model climatology. Otherwise, a severe spin may take several years. Some of model variables such as deep soil temperature fields and temperature in ocean deep layers in initial fields would affect model's further long-time simulation due to their long residual memories. To investigate the important factor for spin-up simulation in producing an atmospheric initial condition, we had conducted two different spin-up simulations when no atmospheric condition is available from exist datasets. One simulation employed atmospheric global circulation model (AGCM), namely Global Forecast System (GFS) of National Center for Environmental Prediction (NCEP), while the other employed atmosphere-ocean coupled global circulation model (CGCM), namely Climate Forecast System (CFS) of NCEP. Both models share the atmospheric modeling part and only difference is in applying of ocean model coupling, which is conducted by Modular Ocean Model version 4 (MOM4) of Geophysical Fluid Dynamics Laboratory (GFDL) in CFS. During a decade of spin-up simulation, prescribed sea-surface temperature (SST) fields of target year is forced to the GFS daily basis, while CFS digested only first time step ocean condition and freely iterated for the rest of the period. Both models were forced by CO2 condition and solar constant given from the target year. Our analyses of spin-up simulation results indicate that freely conducted interaction between the ocean and the atmosphere is more helpful to produce the initial condition for the target year rather than produced by fixed SST forcing. Since the GFS used prescribed forcing exactly given from the target year, this result is unexpected. The detail analysis will be discussed in this presentation.

A model of heat transfer in immersed man

NASA Technical Reports Server (NTRS)

Montgomery, L. D.

1974-01-01

An equation representing man's thermal balance under water is considered. The equation states that the body thermal loading from metabolic heat production and artificial heat input must be offset by respiratory and environmental heat exchange to maintain a constant body temperature. Critical body regions are affected by cold-water thermal stress. A model of the thermoregulatory system may be divided into the physical-controlled system and the dynamic controlling system. The thermal model is simulated by computer programs.

Parallel transmission RF pulse design with strict temperature constraints.

PubMed

Deniz, Cem M; Carluccio, Giuseppe; Collins, Christopher

2017-05-01

RF safety in parallel transmission (pTx) is generally ensured by imposing specific absorption rate (SAR) limits during pTx RF pulse design. There is increasing interest in using temperature to ensure safety in MRI. In this work, we present a local temperature correlation matrix formalism and apply it to impose strict constraints on maximum absolute temperature in pTx RF pulse design for head and hip regions. Electromagnetic field simulations were performed on the head and hip of virtual body models. Temperature correlation matrices were calculated for four different exposure durations ranging between 6 and 24 min using simulated fields and body-specific constants. Parallel transmission RF pulses were designed using either SAR or temperature constraints, and compared with each other and unconstrained RF pulse design in terms of excitation fidelity and safety. The use of temperature correlation matrices resulted in better excitation fidelity compared with the use of SAR in parallel transmission RF pulse design (for the 6 min exposure period, 8.8% versus 21.0% for the head and 28.0% versus 32.2% for the hip region). As RF exposure duration increases (from 6 min to 24 min), the benefit of using temperature correlation matrices on RF pulse design diminishes. However, the safety of the subject is always guaranteed (the maximum temperature was equal to 39°C). This trend was observed in both head and hip regions, where the perfusion rates are very different. Copyright © 2017 John Wiley & Sons, Ltd.

Prediction of glass transition temperature of freeze-dried formulations by molecular dynamics simulation.

PubMed

Yoshioka, Sumie; Aso, Yukio; Kojima, Shigeo

2003-06-01

To examine whether the glass transition temperature (Tg) of freeze-dried formulations containing polymer excipients can be accurately predicted by molecular dynamics simulation using software currently available on the market. Molecular dynamics simulations were carried out for isomaltodecaose, a fragment of dextran, and alpha-glucose, the repeated unit of dextran. in the presence or absence of water molecules. Estimated values of Tg were compared with experimental values obtained by differential scanning calorimetry (DSC). Isothermal-isobaric molecular dynamics simulations (NPTMD) and isothermal molecular dynamics simulations at a constant volume (NVTMD) were carried out using the software package DISCOVER (Material Studio) with the Polymer Consortium Force Field. Mean-squared displacement and radial distribution function were calculated. NVTMD using the values of density obtained by NPTMD provided the diffusivity of glucose-ring oxygen and water oxygen in amorphous alpha-glucose and isomaltodecaose, which exhibited a discontinuity in temperature dependence due to glass transition. Tg was estimated to be approximately 400K and 500K for pure amorphous a-glucose and isomaltodecaose, respectively, and in the presence of one water molecule per glucose unit, Tg was 340K and 360K, respectively. Estimated Tg values were higher than experimentally determined values because of the very fast cooling rates in the simulations. However, decreases in Tg on hydration and increases in Tg associated with larger fragment size could be demonstrated. The results indicate that molecular dynamics simulation is a useful method for investigating the effects of hydration and molecular weight on the Tg of lyophilized formulations containing polymer excipients. although the relationship between cooling rates and Tg must first be elucidated to predict Tg vales observed by DSC measurement. January 16.

The Safety Analysis of Shipborne Ammunition in Fire Environment

NASA Astrophysics Data System (ADS)

Ren, Junpeng; Wang, Xudong; Yue, Pengfei

2017-12-01

The safety of Ammunition has always been the focus of national military science and technology issues. And fire is one of the major safety threats to the ship’s ammunition storage environment, In this paper, Mk-82 shipborne aviation bomb has been taken as the study object, simulated the whole process of fire by using the FDS (Fire Detection System) software. According to the simulation results of FDS, ANSYS software was used to simulate the temperature field of Mk-82 carrier-based aviation bomb under fire environment, and the safety of aviation bomb in fire environment was analyzed. The result shows that the aviation bombs under the fire environment can occur the combustion or explosion after 70s constant cook-off, and it was a huge threat to the ship security.

Effects of Simulated Weightlessness on Mammalian Development. Part 2: Meiotic Maturation of Mouse Oocytes During Clinostat Rotation

NASA Technical Reports Server (NTRS)

Wolgemuth, D. J.; Grills, G. S.

1985-01-01

In order to understand the role of gravity in basic cellular processes that are important during development, the effects of a simulated microgravity environment on mammalian gametes and early embryos cultured in vitro are examined. A microgravity environment is simulated by use of a clinostat, which essentially reorients cells relative to the gravity vector. Initial studies have focused on assessing the effects of clinostat rotation on the meiotic progression of mouse oocytes. Modifications centered on providing the unique in vitro culture of the clinostat requirements of mammalian oocytes and embryos: 37 C temperature, constant humidity, and a 5% CO2 in air environment. The oocytes are observed under the dissecting microscope for polar body formation and gross morphological appearance. They are then processed for cytogenetic analysis.

The method of constant stimuli is inefficient

NASA Technical Reports Server (NTRS)

Watson, Andrew B.; Fitzhugh, Andrew

1990-01-01

Simpson (1988) has argued that the method of constant stimuli is as efficient as adaptive methods of threshold estimation and has supported this claim with simulations. It is shown that Simpson's simulations are not a reasonable model of the experimental process and that more plausible simulations confirm that adaptive methods are much more efficient that the method of constant stimuli.

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

DOE PAGES

Keromnes, Alan; Metcalfe, Wayne K.; Heufer, Karl A.; ...

2013-03-12

The oxidation of syngas mixtures was investigated experimentally and simulated with an updated chemical kinetic model. Ignition delay times for H 2/CO/O 2/N 2/Ar mixtures have been measured using two rapid compression machines and shock tubes at pressures from 1 to 70 bar, over a temperature range of 914–2220 K and at equivalence ratios from 0.1 to 4.0. Results show a strong dependence of ignition times on temperature and pressure at the end of the compression; ignition delays decrease with increasing temperature, pressure, and equivalence ratio. The reactivity of the syngas mixtures was found to be governed by hydrogen chemistrymore » for CO concentrations lower than 50% in the fuel mixture. For higher CO concentrations, an inhibiting effect of CO was observed. Flame speeds were measured in helium for syngas mixtures with a high CO content and at elevated pressures of 5 and 10 atm using the spherically expanding flame method. A detailed chemical kinetic mechanism for hydrogen and H 2/CO (syngas) mixtures has been updated, rate constants have been adjusted to reflect new experimental information obtained at high pressures and new rate constant values recently published in the literature. Experimental results for ignition delay times and flame speeds have been compared with predictions using our newly revised chemical kinetic mechanism, and good agreement was observed. In the mechanism validation, particular emphasis is placed on predicting experimental data at high pressures (up to 70 bar) and intermediate- to high-temperature conditions, particularly important for applications in internal combustion engines and gas turbines. The reaction sequence H 2 + HO˙ 2 ↔ H˙+H 2O 2 followed by H 2O 2(+M) ↔ O˙H+O˙H(+M) was found to play a key role in hydrogen ignition under high-pressure and intermediate-temperature conditions. The rate constant for H 2+HO˙ 2 showed strong sensitivity to high-pressure ignition times and has considerable uncertainty, based on literature values. As a result, a rate constant for this reaction is recommended based on available literature values and on our mechanism validation.« less

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.

Distinct findings from the steady-state analysis of a microbial model with time-invariant or seasonal driving forces

NASA Astrophysics Data System (ADS)

Wang, G.; Mayes, M. A.

2017-12-01

Microbially-explicit soil organic matter (SOM) decomposition models are thought to be more biologically realistic than conventional models. Current testing or evaluation of microbial models majorly uses steady-state analysis with time-invariant forces (i.e., soil temperature, moisture and litter input). The findings from such simplified analyses are assumed to be capable of representing the model responses in field soil conditions with seasonal driving forces. Here we show that the steady-state modeling results with seasonal forces may result in distinct findings from the simulations with time-invariant forcing data. We evaluate the response of soil organic C (SOC) to litter addition (L+) in a subtropical pine forest using the calibrated Microbial-ENzyme Decomposition (MEND) model. We implemented two sets of modeling analyses, with each set including two scenarios, i.e., control (CR) vs. litter-addition (L+). The first set (Set1) uses fixed soil temperature and moisture, and constant litter input under Scenario CR vs. increased constant litter input under Scenario L+. The second set (Set2) employs hourly soil temperature and moisture and monthly litter input under Scenario CR. Under Scenario L+ of Set2, A logistic function with an upper plateau represents the increasing trend of litter input to SOM. We conduct long-term simulations to ensure that the models reach steady-states for Set1 or dynamic equilibrium for Set2. Litter addition of Set2 causes an increase of SOC by 29%. However, the steady-state SOC pool sizes of Set1 would not respond to L+ as long as the chemical composition of litter remained the same. Our results indicate the necessity to implement dynamic model simulations with seasonal forcing data, which could lead to modeling results qualitatively different from the steady-state analysis with time-invariant forcing data.

SST Patterns, Atmospheric Variability, and Inferred Sensitivities in the CMIP5 Model Archive

NASA Astrophysics Data System (ADS)

Marvel, K.; Pincus, R.; Schmidt, G. A.

2017-12-01

An emerging consensus suggests that global mean feedbacks to increasing temperature are not constant in time. If feedbacks become more positive in the future, the equilibrium climate sensitivity (ECS) inferred from recent observed global energy budget constraints is likely to be biased low. Time-varying feedbacks are largely tied to evolving sea-surface temperature patterns. In particular, recent anomalously cool conditions in the tropical Pacific may have triggered feedbacks that are not reproduced in equilibrium simulations where the tropical Pacific and Southern Ocean have had time to warm. Here, we use AMIP and CMIP5 historical simulations to explore the ECS that may be inferred over the recent historical period. We find that in all but one CMIP5 model, the feedbacks triggered by observed SST patterns are significantly less positive than those arising from historical simulations in which SST patterns are allowed to evolve unconstrained. However, there are substantial variations in feedbacks even when the SST pattern is held fixed, suggesting that atmospheric and land variability contribute to uncertainty in the estimates of ECS obtained from recent observations of the global energy budget.

Molecular dynamics simulations of aqueous solutions of ethanolamines.

PubMed

López-Rendón, Roberto; Mora, Marco A; Alejandre, José; Tuckerman, Mark E

2006-08-03

We report on molecular dynamics simulations performed at constant temperature and pressure to study ethanolamines as pure components and in aqueous solutions. A new geometric integration algorithm that preserves the correct phase space volume is employed to study molecules having up to three ethanol chains. The most stable geometry, rotational barriers, and atomic charges were obtained by ab initio calculations in the gas phase. The calculated dipole moments agree well with available experimental data. The most stable conformation, due to intramolecular hydrogen bonding interactions, has a ringlike structure in one of the ethanol chains, leading to high molecular stability. All molecular dynamics simulations were performed in the liquid phase. The interaction parameters are the same for the atoms in the ethanol chains, reducing the number of variables in the potential model. Intermolecular hydrogen bonding is also analyzed, and it is shown that water associates at low water mole fractions. The force field reproduced (within 1%) the experimental liquid densities at different temperatures of pure components and aqueous solutions at 313 K. The excess and partial molar volumes are analyzed as a function of ethanolamine concentration.

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

NASA Astrophysics Data System (ADS)

Lippert, Ross A.; Predescu, Cristian; Ierardi, Douglas J.; Mackenzie, Kenneth M.; Eastwood, Michael P.; Dror, Ron O.; Shaw, David E.

2013-10-01

In molecular dynamics simulations, control over temperature and pressure is typically achieved by augmenting the original system with additional dynamical variables to create a thermostat and a barostat, respectively. These variables generally evolve on timescales much longer than those of particle motion, but typical integrator implementations update the additional variables along with the particle positions and momenta at each time step. We present a framework that replaces the traditional integration procedure with separate barostat, thermostat, and Newtonian particle motion updates, allowing thermostat and barostat updates to be applied infrequently. Such infrequent updates provide a particularly substantial performance advantage for simulations parallelized across many computer processors, because thermostat and barostat updates typically require communication among all processors. Infrequent updates can also improve accuracy by alleviating certain sources of error associated with limited-precision arithmetic. In addition, separating the barostat, thermostat, and particle motion update steps reduces certain truncation errors, bringing the time-average pressure closer to its target value. Finally, this framework, which we have implemented on both general-purpose and special-purpose hardware, reduces software complexity and improves software modularity.

Origin of the colossal dielectric response of Pr0.6 Ca0.4 Mn O3

NASA Astrophysics Data System (ADS)

Biškup, N.; de Andrés, A.; Martinez, J. L.; Perca, C.

2005-07-01

We report the detailed study of dielectric response of Pr0.6Ca0.4MnO3 (PCMO), a member of the manganite family showing colossal magnetoresistance. Measurements have been performed on four polycrystalline samples and four single crystals, allowing us to compare and extract the essence of dielectric response in the material. High-frequency dielectric function is found to be ɛHF=30 , as expected for the perovskite material. Dielectric relaxation is found in the frequency window of 20Hzto1MHz at temperatures of 50-200K that yields to colossal low-frequency dielectric function, i.e., the static dielectric constant. The static dielectric constant is always colossal, but varies considerably in different samples from ɛ(0)=103to105 . The measured data can be simulated very well by blocking (surface barrier) capacitance in series with sample resistance. This indicates that the large dielectric constant in PCMO arises from the Schottky barriers at electrical contacts. Measurements in magnetic field and with dc bias support this interpretation. Colossal magnetocapacitance observed in the title compound is thus attributed to extrinsic effects. Weak anomaly at the charge ordering temperature can also be attributed to interplay of sample and contact resistance. We comment on our results in the framework of related studies by other groups.

Performance Analysis of Thermoelectric Modules Consisting of Square Truncated Pyramid Elements Under Constant Heat Flux

NASA Astrophysics Data System (ADS)

Oki, Sae; Natsui, Shungo; Suzuki, Ryosuke O.

2018-01-01

System design of a thermoelectric (TE) power generation module is pursued in order to improve the TE performance. Square truncated pyramid shaped P-N pairs of TE elements are connected electronically in series in the open space between two flat insulator boards. The performance of the TE module consisting of 2-paired elements is numerically simulated using commercial software and original TE programs. Assuming that the heat radiating into the hot surface is regulated, i.e., the amount of heat from the hot surface to the cold one is steadily constant, as it happens for solar radiation heating, the performance is significantly improved by changing the shape and the alignment pattern of the elements. When the angle θ between the edge and the base is smaller than 72°, and when the cold surface is kept at a constant temperature, two patterns in particular, amongst the 17 studied, show the largest TE power and efficiency. In comparison to other geometries, the smarter square truncated pyramid shape can provide higher performance using a large cold bath and constant heat transfer by heat radiation.

Performance Analysis of Thermoelectric Modules Consisting of Square Truncated Pyramid Elements Under Constant Heat Flux

NASA Astrophysics Data System (ADS)

Oki, Sae; Natsui, Shungo; Suzuki, Ryosuke O.

2018-06-01

System design of a thermoelectric (TE) power generation module is pursued in order to improve the TE performance. Square truncated pyramid shaped P-N pairs of TE elements are connected electronically in series in the open space between two flat insulator boards. The performance of the TE module consisting of 2-paired elements is numerically simulated using commercial software and original TE programs. Assuming that the heat radiating into the hot surface is regulated, i.e., the amount of heat from the hot surface to the cold one is steadily constant, as it happens for solar radiation heating, the performance is significantly improved by changing the shape and the alignment pattern of the elements. When the angle θ between the edge and the base is smaller than 72°, and when the cold surface is kept at a constant temperature, two patterns in particular, amongst the 17 studied, show the largest TE power and efficiency. In comparison to other geometries, the smarter square truncated pyramid shape can provide higher performance using a large cold bath and constant heat transfer by heat radiation.

Mechanism of Kinetically Controlled Capillary Condensation in Nanopores: A Combined Experimental and Monte Carlo Approach.

PubMed

Hiratsuka, Tatsumasa; Tanaka, Hideki; Miyahara, Minoru T

2017-01-24

We find the rule of capillary condensation from the metastable state in nanoscale pores based on the transition state theory. The conventional thermodynamic theories cannot achieve it because the metastable capillary condensation inherently includes an activated process. We thus compute argon adsorption isotherms on cylindrical pore models and atomistic silica pore models mimicking the MCM-41 materials by the grand canonical Monte Carlo and the gauge cell Monte Carlo methods and evaluate the rate constant for the capillary condensation by the transition state theory. The results reveal that the rate drastically increases with a small increase in the chemical potential of the system, and the metastable capillary condensation occurs for any mesopores when the rate constant reaches a universal critical value. Furthermore, a careful comparison between experimental adsorption isotherms and the simulated ones on the atomistic silica pore models reveals that the rate constant of the real system also has a universal value. With this finding, we can successfully estimate the experimental capillary condensation pressure over a wide range of temperatures and pore sizes by simply applying the critical rate constant.

Investigation of the effect of sealed surfaces on local climate in urban areas

NASA Astrophysics Data System (ADS)

Weihs, Philipp; Hasel, Stefan; Mursch-Radlgruber, Erich; Gützer, Christian; Krispel, Stefan; Peyerl, Martin; Trimmel, Heidi

2015-04-01

Local climate is driven by the interaction between energy balance and energy transported by advected air. Short-wave and long-wave radiation are major components in this interaction. Some few studies (e.g. Santamouris et al.) showed that adjusting the grade of reflection of surfaces is an efficient way to influence temperature. The present study investigates the influence of high albedo concrete surfaces on local climate. The first step of the study consisted of experimental investigations: routine measurements of the short and longwave radiation balance, of the ground and of the air temperature and humidity at different heights above 6 different types of sealed surfaces were performed. During this measurement campaign the above mentioned components were measured over a duration of 4 months above two conventional asphalt surfaces, one conventional concrete and three newly developed concrete surfaces with increased reflectances. Measured albedo values amounted to 0.12±0.02 for the asphalt surfaces and to maximum values of 0.56 for high albedo concrete. The maximum difference in surface temperature between the asphalt surfaces and the high albedo concrete surfaces amounted to 15°C. In addition the emission constants of the different sealed surfaces were also determined and were compared to values from literature.. In a second step the urban energy balance model Envi_Met was used to simulate the surface temperature of the six surfaces. The simulated surface temperatures were compared to the measured surface temperatures and statements as to uncertainties of the model simulations were made In a third step, Envi_Met was used to simulate the local climate of an urban district in Vienna. The surface and air temperature and the SW, LW fluxes were calculated for different types of sealed surfaces. By performing calculations of thermal stress indices (UTCI, PMV), statements as to the influence of the type of sealed surface on thermal stress on humans was made.

Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation.

PubMed

Tanaka, Shigenori

2016-12-07

Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ=0, the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant r s ≤100), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ≈1), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of r s and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable agreements with earlier results including the PIMC-based fitting over the whole fluid region at finite degeneracies in the paramagnetic state. In contrast, a systematic difference between the HNC and PIMC results is observed in the ferromagnetic state, which suggests a necessity of further studies on the exchange-correlation free energies from both aspects of analytical theory and simulation.

Assessment of Various Flow Solvers Used to Predict the Thermal Environment inside Space Shuttle Solid Rocket Motor Joints

NASA Technical Reports Server (NTRS)

Wang, Qun-Zhen; Cash, Steve (Technical Monitor)

2002-01-01

It is very important to accurately predict the gas pressure, gas and solid temperature, as well as the amount of O-ring erosion inside the space shuttle Reusable Solid Rocket Motor (RSRM) joints in the event of a leak path. The scenarios considered are typically hot combustion gas rapid pressurization events of small volumes through narrow and restricted flow paths. The ideal method for this prediction is a transient three-dimensional computational fluid dynamics (CFD) simulation with a computational domain including both combustion gas and surrounding solid regions. However, this has not yet been demonstrated to be economical for this application due to the enormous amount of CPU time and memory resulting from the relatively long fill time as well as the large pressure and temperature rising rate. Consequently, all CFD applications in RSRM joints so far are steady-state simulations with solid regions being excluded from the computational domain by assuming either a constant wall temperature or no heat transfer between the hot combustion gas and cool solid walls.

Calcite Phase Conversion Prediction Model for CaO-Al2O3-SiO2 Slag: An Aqueous Carbonation Process at Ambient Pressure

NASA Astrophysics Data System (ADS)

Zhang, Huining; Dong, Jianhong; Li, Hui; Xiong, Huihui; Xu, Anjun

2018-06-01

To evaluate the effect of the mineralogical phase on carbonation efficiency for CaO-Al2O3-SiO2 slag, a calcite phase conversion prediction model is proposed. This model combines carbon dioxide solubility with carbonation reaction kinetic analysis to improve the prediction capability. The effect of temperature and carbonation time on the carbonation degree is studied in detail. Results show that the reaction rate constant ranges from 0.0135 h-1 to 0.0458 h-1 and that the mineralogical phase contribution sequence for the carbonation degree is C2S, CaO, C3A and CS. The model accurately predicts the effect of temperature and carbonation time on the simulated calcite conversion, and the results agree with the experimental data. The optimal carbonation temperature and reaction time are 333 K and 90 min, respectively. The maximum carbonation efficiency is about 184.3 g/kg slag, and the simulation result of the calcite phase content in carbonated slag is about 20%.

Effects of anthropogenic groundwater exploitation on land surface processes: A case study of the Haihe River Basin, northern China

NASA Astrophysics Data System (ADS)

Zou, Jing; Xie, Zhenghui; Zhan, Chesheng; Qin, Peihua; Sun, Qin; Jia, Binghao; Xia, Jun

2015-05-01

In this study, we incorporated a groundwater exploitation scheme into the land surface model CLM3.5 to investigate the effects of the anthropogenic exploitation of groundwater on land surface processes in a river basin. Simulations of the Haihe River Basin in northern China were conducted for the years 1965-2000 using the model. A control simulation without exploitation and three exploitation simulations with different water demands derived from socioeconomic data related to the Basin were conducted. The results showed that groundwater exploitation for human activities resulted in increased wetting and cooling effects at the land surface and reduced groundwater storage. A lowering of the groundwater table, increased upper soil moisture, reduced 2 m air temperature, and enhanced latent heat flux were detected by the end of the simulated period, and the changes at the land surface were related linearly to the water demands. To determine the possible responses of the land surface processes in extreme cases (i.e., in which the exploitation process either continued or ceased), additional hypothetical simulations for the coming 200 years with constant climate forcing were conducted, regardless of changes in climate. The simulations revealed that the local groundwater storage on the plains could not contend with high-intensity exploitation for long if the exploitation process continues at the current rate. Changes attributable to groundwater exploitation reached extreme values and then weakened within decades with the depletion of groundwater resources and the exploitation process will therefore cease. However, if exploitation is stopped completely to allow groundwater to recover, drying and warming effects, such as increased temperature, reduced soil moisture, and reduced total runoff, would occur in the Basin within the early decades of the simulation period. The effects of exploitation will then gradually disappear, and the variables will approach the natural state and stabilize at different rates. Simulations were also conducted for cases in which exploitation either continues or ceases using future climate scenario outputs from a general circulation model. The resulting trends were almost the same as those of the simulations with constant climate forcing, despite differences in the climate data input. Therefore, a balance between slow groundwater restoration and rapid human development of the land must be achieved to maintain a sustainable water resource.

Growth rate and trapping efficacy of nematode-trapping fungi under constant and fluctuating temperatures.

PubMed

Fernández, A S; Larsen, M; Wolstrup, J; Grønvold, J; Nansen, P; Bjørn, H

1999-08-01

The effect of temperature on radial growth and predatory activity of different isolates of nematode-trapping fungi was assessed. Four isolates of Duddingtonia flagrans and one isolate of Arthrobotrys oligospora were inoculated on petri dishes containing either cornmeal agar (CMA) or faecal agar and then incubated for 14 days under three different constant and fluctuating temperature regimes. The radial growth was similar on the two substrates at each temperature regime. All fungal isolates showed a higher growth rate at a constant 20 degrees C. At 10 degrees and 15 degrees C, all D. flagrans isolates showed very similar patterns of radial growth at both constant and fluctuating temperatures. At 20 degrees C, they grew significantly faster at constant than at fluctuating temperatures. A. oligospora grew significantly faster than all D. flagrans isolates except when incubated at a fluctuating 20 degrees C. Spores of each fungal isolate were added to faecal cultures containing eggs of Cooperia oncophora at a concentration of 6250 spores/g faeces. The cultures were incubated for 14 days at the same temperature regimes described above. Control faeces (without fungal material) were also cultured. More larvae were recovered from the fungus-treated cultures incubated at a constant 10 degrees or 15 degrees C than from those incubated at the respective fluctuating temperatures, except for one D. flagrans isolate. Incubation at 20 degrees C showed the opposite effect. The general reduction observed in the number of nematode larvae due to fungal trapping was 18-25% and 48-80% for a constant and fluctuating 10 degrees C, 70-96% and 93-95% for a constant and fluctuating 15 degrees C, and 63-98% and 0-25% for a constant and fluctuating 20 degrees C, respectively.

Determination of the thermal and physical properties of black tattoo ink using compound analysis.

PubMed

Humphries, Alexander; Lister, Tom S; Wright, Philip A; Hughes, Michael P

2013-07-01

Despite the widespread use of laser therapy in the removal of tattoos, comparatively little is known about its mechanism of action. There is a need for an improved understanding of the composition and thermal properties of the tattoo ink in order that simulations of laser therapy may be better informed and treatment parameters optimised. Scanning electron microscopy and time-of-flight secondary ion mass spectrometry identified that the relative proportions of the constituent compounds of the ink likely to exist in vivo are the following: carbon black pigment (89 %), carvacrol (5 %), eugenol (2 %), hexenol (3 %) and propylene glycol (1 %). Chemical compound property tables identify that changes in phase of these compounds lead to a considerable reduction in the density and thermal conductivity of the ink and an increase in its specific heat as temperature increases. These temperature-dependent values of density, thermal conductivity and specific heat are substantially different to the constant values, derived from water or graphite at a fixed temperature, which have been applied in the simulations of laser therapy as previously described in the literature. Accordingly, the thermal properties of black tattoo ink described in this study provide valuable information that may be used to improve simulations of tattoo laser therapy.

Numerical and Experimental Investigation on a Thermo-Photovoltaic Module for Higher Efficiency Energy Generation

NASA Astrophysics Data System (ADS)

Karami-Lakeh, Hossein; Hosseini-Abardeh, Reza; Kaatuzian, Hassan

2017-05-01

One major problem of solar cells is the decrease in efficiency due to an increase in temperature when operating under constant irradiation of solar energy. The combination of solar cell and a thermoelectric generator is one of the methods proposed to solve this problem. In this paper, the performance of thermo-photovoltaic system is studied experimentally as well as through numerical simulation. In the experimental part, design, manufacture and test of a novel thermo-photovoltaic system assembly are presented. Results of the assembled system showed that with reduction of one degree (Centigrade) in the temperature of solar cell under investigation, and about 0.2 % increase in the efficiency will be obtained in comparison with given efficiency at that specified temperature. The solar cell in a hybrid-assembled system under two cooling conditions (air cooling and water cooling) obtained an efficiency of 8 % and 9.5 %, respectively, while the efficiency of a single cell under the same radiation condition was 6 %. In numerical simulation part, photo-thermoelectric performance of system was analyzed. Two methods for evaluation of thermoelectric performance were used: average properties and finite element method. Results of simulation also demonstrate an increase in solar cell efficiency in the combined system in comparison with that of the single cell configuration.

Determination of Henry’s Law Constants Using Internal Standards with Benchmark Values

EPA Science Inventory

It is shown that Henry’s law constants can be experimentally determined by comparing headspace content of compounds with known constants to interpolate the constants of other compounds. Studies were conducted over a range of water temperatures to identify temperature dependence....

Impact of geoengineered aerosols on the troposphere and stratosphere

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

Tilmes, S.; Garcia, Rolando R.; Kinnison, Douglas E.

2009-06-27

A coupled chemistry climate model, the Whole Atmosphere Community Climate Model was used to perform a transient climate simulation to quantify the impact of geoengineered aerosols on atmospheric processes. In contrast to previous model studies, the impact on stratospheric chemistry, including heterogeneous chemistry in the polar regions, is considered in this simulation. In the geoengineering simulation, a constant stratospheric distribution of volcanic-sized, liquid sulfate aerosols is imposed in the period 2020–2050, corresponding to an injection of 2 Tg S/a. The aerosol cools the troposphere compared to a baseline simulation. Assuming an Intergovernmental Panel on Climate Change A1B emission scenario, globalmore » warming is delayed by about 40 years in the troposphere with respect to the baseline scenario. Large local changes of precipitation and temperatures may occur as a result of geoengineering. Comparison with simulations carried out with the Community Atmosphere Model indicates the importance of stratospheric processes for estimating the impact of stratospheric aerosols on the Earth’s climate. Changes in stratospheric dynamics and chemistry, especially faster heterogeneous reactions, reduce the recovery of the ozone layer in middle and high latitudes for the Southern Hemisphere. In the geoengineering case, the recovery of the Antarctic ozone hole is delayed by about 30 years on the basis of this model simulation. For the Northern Hemisphere, a onefold to twofold increase of the chemical ozone depletion occurs owing to a simulated stronger polar vortex and colder temperatures compared to the baseline simulation, in agreement with observational estimates.« less

Germination parameterization and development of an after-ripening thermal-time model for primary dormancy release of Lithospermum arvense seeds.

PubMed

Chantre, Guillermo R; Batlla, Diego; Sabbatini, Mario R; Orioli, Gustavo

2009-06-01

Models based on thermal-time approaches have been a useful tool for characterizing and predicting seed germination and dormancy release in relation to time and temperature. The aims of the present work were to evaluate the relative accuracy of different thermal-time approaches for the description of germination in Lithospermum arvense and to develop an after-ripening thermal-time model for predicting seed dormancy release. Seeds were dry-stored at constant temperatures of 5, 15 or 24 degrees C for up to 210 d. After different storage periods, batches of 50 seeds were incubated at eight constant temperature regimes of 5, 8, 10, 13, 15, 17, 20 or 25 degrees C. Experimentally obtained cumulative-germination curves were analysed using a non-linear regression procedure to obtain optimal population thermal parameters for L. arvense. Changes in these parameters were described as a function of after-ripening thermal-time and storage temperature. The most accurate approach for simulating the thermal-germination response of L. arvense was achieved by assuming a normal distribution of both base and maximum germination temperatures. The results contradict the widely accepted assumption of a single T(b) value for the entire seed population. The after-ripening process was characterized by a progressive increase in the mean maximum germination temperature and a reduction in the thermal-time requirements for germination at sub-optimal temperatures. The after-ripening thermal-time model developed here gave an acceptable description of the observed field emergence patterns, thus indicating its usefulness as a predictive tool to enhance weed management tactics.

Dielectric studies on PEG-LTMS based polymer composites

NASA Astrophysics Data System (ADS)

Patil, Ravikumar V.; Praveen, D.; Damle, R.

2018-02-01

PEG LTMS based polymer composites were prepared and studied for dielectric constant variation with frequency and temperature as a potential candidate with better dielectric properties. Solution cast technique is used for the preparation of polymer composite with five different compositions. Samples show variation in dielectric constant with frequency and temperature. Dielectric constant is large at low frequencies and higher temperatures. Samples with larger space charges have shown larger dielectric constant. The highest dielectric constant observed was about 29244 for PEG25LTMS sample at 100Hz and 312 K.

The temperature dependence of the rate constant for the reaction of hydroxyl radicals with nitric acid

NASA Technical Reports Server (NTRS)

Kurylo, M. J.; Cornett, K. D.; Murphy, J. L.

1982-01-01

The rate constant for the reaction of hydroxyl radicals with nitric acid in the 225-443 K temperature range has been measured by means of the flash photolysis resonance fluorescence technique. Above 300 K, the rate constant levels off in a way that can only be explained by the occurrence of two reaction channels, of which one, operative at low temperatures, proceeds through the formation of an adduct intermediate. The implications of these rate constant values for stratospheric reaction constants is discussed.

Temperature measurement in a gas turbine engine combustor

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

DeSilva, Upul

A method and system for determining a temperature of a working gas passing through a passage to a turbine section of a gas turbine engine. The method includes identifying an acoustic frequency at a first location in the engine upstream from the turbine section, and using the acoustic frequency for determining a first temperature value at the first location that is directly proportional to the acoustic frequency and a calculated constant value. A second temperature of the working gas is determined at a second location in the engine and, using the second temperature, a back calculation is performed to determinemore » a temperature value for the working gas at the first location. The first temperature value is compared to the back calculated temperature value to change the calculated constant value to a recalculated constant value. Subsequent first temperature values at the first location may be determined based on the recalculated constant value.« less

Incorporation of surface albedo-temperature feedback in a one-dimensional radiative-connective climate model

NASA Technical Reports Server (NTRS)

Wang, W. C.; Stone, P. H.

1979-01-01

The feedback between ice snow albedo and temperature is included in a one dimensional radiative convective climate model. The effect of this feedback on sensitivity to changes in solar constant is studied for the current values of the solar constant and cloud characteristics. The ice snow albedo feedback amplifies global climate sensitivity by 33% and 50%, respectively, for assumptions of constant cloud altitude and constant cloud temperature.

Primary radiation damage characterization of α-iron under irradiation temperature for various PKA energies

NASA Astrophysics Data System (ADS)

Sahi, Qurat-ul-ain; Kim, Yong-Soo

2018-04-01

The understanding of radiation-induced microstructural defects in body-centered cubic (BCC) iron is of major interest to those using advanced steel under extreme conditions in nuclear reactors. In this study, molecular dynamics (MD) simulations were implemented to examine the primary radiation damage in BCC iron with displacement cascades of energy 1, 5, 10, 20, and 30 keV at temperatures ranging from 100 to 1000 K. Statistical analysis of eight MD simulations of collision cascades were carried out along each [110], [112], [111] and a high index [135] direction and the temperature dependence of the surviving number of point defects and the in-cascade clustering of vacancies and interstitials were studied. The peak time and the corresponding number of defects increase with increasing irradiation temperature and primary knock-on atom (PKA) energy. However, the final number of surviving point defects decreases with increasing lattice temperature. This is associated with the increase of thermal spike at high PKA energy and its long timespan at higher temperatures. Defect production efficiency (i.e., surviving MD defects, per Norgett-Robinson-Torrens displacements) also showed a continuous decrease with the increasing irradiation temperature and PKA energy. The number of interstitial clusters increases with both irradiation temperature and PKA energy. However, the increase in the number of vacancy clusters with PKA energy is minimal-to-constant and decreases as the irradiation temperature increases. Similarly, the probability and cluster size distribution for larger interstitials increase with temperature, whereas only smaller size vacancy clusters were observed at higher temperatures.

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.

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.

Prediction of Turbulent Temperature Fluctuations in Hot Jets

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2017-01-01

Large-eddy simulations (LES) were used to investigate turbulent temperature fluctuations and turbulent heat flux in hot jets. A high-resolution finite-difference Navier-Stokes solver was used to compute the flow from a 2-inch round nozzle. Three different flow conditions of varying jet Mach numbers and temperature ratios were examined. The LES results showed that the temperature field behaves similar to the velocity field, but with a more rapidly spreading mixing layer. Predictions of mean, mu-bar(sub i), and fluctuating, mu'(sub i), velocities were compared to particle image velocimetry data. Predictions of mean, T-bar, and fluctuating, T', temperature were compared to data obtained using Rayleigh scattering and Raman spectroscopy. Very good agreement with experimental data was demonstrated for the mean and fluctuating velocities. The LES correctly predicts the behavior of the turbulent temperature field, but over-predicts the levels of the fluctuations. The turbulent heat flux was examined and compared to Reynolds-averaged Navier-Stokes (RANS) results. The LES and RANS simulations produced very similar results for the radial heat flux. However, the axial heat flux obtained from the LES differed significantly from the RANS result in both structure and magnitude, indicating that the gradient diffusion type model in RANS is inadequate. Finally, the LES data was used to compute the turbulent Prandtl number and verify that a constant value of 0.7 used in the RANS models is a reasonable assumption.

Finite temperature m=0 upper-hybrid modes in a non-neutral plasma, theory and simulation.

NASA Astrophysics Data System (ADS)

Hart, Grant W.; Takeshi Nakata, M.; Spencer, Ross L.

2007-11-01

Axisymmetric upper-hybrid oscillations have been known to exist in non-neutral plasmas and FTICR/MS devices for a number of years^1,2. However, because they are electrostatic in nature and axisymmetric, they are self-shielding and therefore difficult to detect in long systems. Previous theoretical studies have assumed a zero temperature plasma. In the zero temperature limit these oscillations are not properly represented as a mode, because the frequency at a given radius depends only on the local density and is not coupled to neighboring radii, much like the zero temperature plasma oscillation. Finite temperature provides the coupling which links the oscillation into a coherent mode. We have analyzed the finite-temperature theory of these modes and find that they form an infinite set of modes with frequencies above 2̂c- 2̂p. For a constant density plasma the eigenmodes are Bessel functions. For a more general plasma the eigenmodes must be numerically calculated. We have simulated these modes in our r-θ particle-in-cell code that includes a full Lorentz-force mover^3 and find that the eigenmodes correspond well with the theory.^1 J.J. Bollinger, et al., Phys. Rev. A 48, 525 (1993).^2 S.E. Barlow, et al., Int. J. Mass Spectrom. Ion Processes 74, 97 (1986).^3 M. Takeshi Nakata, et al., Bull. Am. Phys. Soc. 51, 245 (2006).

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

An Analytical Solution for Transient Thermal Response of an Insulated Structure

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An analytical solution was derived for the transient response of an insulated aerospace vehicle structure subjected to a simplified heat pulse. This simplified problem approximates the thermal response of a thermal protection system of an atmospheric entry vehicle. The exact analytical solution is solely a function of two non-dimensional parameters. A simpler function of these two parameters was developed to approximate the maximum structural temperature over a wide range of parameter values. Techniques were developed to choose constant, effective properties to represent the relevant temperature and pressure-dependent properties for the insulator and structure. A technique was also developed to map a time-varying surface temperature history to an equivalent square heat pulse. Using these techniques, the maximum structural temperature rise was calculated using the analytical solutions and shown to typically agree with finite element simulations within 10 to 20 percent over the relevant range of parameters studied.

Simulation of Thermo-viscoplastic Behaviors for AISI 4140 Steel

NASA Astrophysics Data System (ADS)

Li, Hong-Bin; Feng, Yun-Li

2016-04-01

The thermo-viscoplastic behaviors of AISI 4140 steel are investigated over wide ranges of strain rate and deformation temperature by isothermal compression tests. Based on the experimental results, a unified viscoplastic constitutive model is proposed to describe the hot compressive deformation behaviors of the studied steel. In order to reasonably evaluate the work hardening behaviors, a strain hardening material constant (h0) is expressed as a function of deformation temperature and strain rate in the proposed constitutive model. Also, the sensitivity of initial value of internal variable s to the deformation temperature is discussed. Furthermore, it is found that the initial value of internal variable s can be expressed as a linear function of deformation temperature. Comparisons between the measured and predicted results confirm that the proposed constitutive model can give an accurate and precise estimate of the inelastic stress-strain relationships for the studied high-strength steel.

Liquid cooled plate heat exchanger for battery cooling of an electric vehicle (EV)

NASA Astrophysics Data System (ADS)

Rahman, M. M.; Rahman, H. Y.; Mahlia, T. M. I.; Sheng, J. L. Y.

2016-03-01

A liquid cooled plate heat exchanger was designed to improve the battery life of an electric vehicle which suffers from premature aging or degradation due to the heat generation during discharging and charging period. Computational fluid dynamics (CFD) was used as a tool to analyse the temperature distribution when a constant surface heat flux was set at the bottom surface of the battery. Several initial and boundary conditions were set based on the past studies on the plate heat exchanger in the simulation software. The design of the plate heat exchanger was based on the Nissan Leaf battery pack to analyse the temperature patterns. Water at different mass flow rates was used as heat transfer fluid. The analysis revealed the designed plate heat exchanger could maintain the surface temperature within the range of 20 to 40°C which is within the safe operating temperature of the battery.

Molecular Modeling for Calculation of Mechanical Properties of Epoxies with Moisture Ingress

NASA Technical Reports Server (NTRS)

Clancy, Thomas C.; Frankland, Sarah J.; Hinkley, J. A.; Gates, T. S.

2009-01-01

Atomistic models of epoxy structures were built in order to assess the effect of crosslink degree, moisture content and temperature on the calculated properties of a typical representative generic epoxy. Each atomistic model had approximately 7000 atoms and was contained within a periodic boundary condition cell with edge lengths of about 4 nm. Four atomistic models were built with a range of crosslink degree and moisture content. Each of these structures was simulated at three temperatures: 300 K, 350 K, and 400 K. Elastic constants were calculated for these structures by monitoring the stress tensor as a function of applied strain deformations to the periodic boundary conditions. The mechanical properties showed reasonably consistent behavior with respect to these parameters. The moduli decreased with decreasing crosslink degree with increasing temperature. The moduli generally decreased with increasing moisture content, although this effect was not as consistent as that seen for temperature and crosslink degree.

Mean-field kinetic theory approach to evaporation of a binary liquid into vacuum

NASA Astrophysics Data System (ADS)

Frezzotti, A.; Gibelli, L.; Lockerby, D. A.; Sprittles, J. E.

2018-05-01

Evaporation of a binary liquid into near-vacuum conditions has been studied using numerical solutions of a system of two coupled Enskog-Vlasov equations. Liquid-vapor coexistence curves have been mapped out for different liquid compositions. The evaporation process has been investigated at a range of liquid temperatures sufficiently lower than the critical one for the vapor not to significantly deviate from the ideal behavior. It is found that the shape of the distribution functions of evaporating atoms is well approximated by an anisotropic Maxwellian distribution with different characteristic temperatures for velocity components normal and parallel to the liquid-vapor interface. The anisotropy reduces as the evaporation temperature decreases. Evaporation coefficients are computed based on the separation temperature and the maximum concentration of the less volatile component close to the liquid-vapor interface. This choice leads to values which are almost constant in the simulation conditions.

Microcomputer-Based Programs for Pharmacokinetic Simulations.

ERIC Educational Resources Information Center

Li, Ronald C.; And Others

1995-01-01

Microcomputer software that simulates drug-concentration time profiles based on user-assigned pharmacokinetic parameters such as central volume of distribution, elimination rate constant, absorption rate constant, dosing regimens, and compartmental transfer rate constants is described. The software is recommended for use in undergraduate…

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

Shyam, Amit; Lara-Curzio, Edgar

This paper reports on the langatate (LGT) elastic constants and their temperature coefficients measured from room temperature (25degC) to 1100degC using resonant ultrasound spectroscopy (RUS). The constants were extracted by iteratively fitting the resonant peaks with those calculated by Lagrangian mechanics at each temperature where the RUS measurements were taken. In addition, the RUS technique was used to extract the elastic and piezoelectric constants in the 25degC to 120degC temperature range. The extraction of LGT elastic constants up to 1100degC presented in this paper represents a critical step towards the design and fabrication of LGT acoustic wave devices for highmore » temperature and harsh environment applications.« less

A continuous dry 300 mK cooler for THz sensing applications

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

Klemencic, G. M., E-mail: Georgina.Klemencic@astro.cf.ac.uk; Ade, P. A. R.; Sudiwala, R.

We describe and demonstrate the automated operation of a novel cryostat design that is capable of maintaining an unloaded base temperature of less than 300 mK continuously, without the need to recycle the gases within the final cold head, as is the case for conventional single shot sorption pumped {sup 3}He cooling systems. This closed dry system uses only 5 l of {sup 3}He gas, making this an economical alternative to traditional systems where a long hold time is required. During testing, a temperature of 365 mK was maintained with a constant 20 μW load, simulating the cooling requirement ofmore » a far infrared camera.« less

Spatially resolved measurements of two-dimensional turbulent structures in DIII-D plasmas

DOE PAGES

Zemedkun, Samuel E.; Che, S.; Chen, Y.; ...

2015-12-21

Here, two-dimensional observations of spatially-coherent electron temperature fluctuations at drift wave scales (k ~1 cm -1) have been made using the electron cyclotron emission imaging (ECEI) diagnostic on the DIII-D tokamak. These measurements enable the extraction of spectral properties, including poloidal dispersion relations. Temperature fluctuation levels are found to be ˜ T e/< T e > = 1.2%, and the phase velocity of the fluctuations is found to be constant across frequencies, consistent with modes having real frequencies low compared to the rotation-induced Doppler shifts. Comparisons with radially global linear gyrokinetic simulations suggest that the observed modes may be trappedmore » electron modes (TEM).« less

Computational Modeling and Simulation of Film-Condensation

DTIC Science & Technology

2013-01-18

different cases considered in the present work. Table 2: Four different cases corresponding to various thermal boundary conditions ( CWT : constant wall...temperature; UHF: uniform heat flux; and CHT: convection heat transfer) on the channel walls. Cases (a) (b) (c) (d) Top wall BC CWT : Tw2>Tsat UHF: qw...CHT: h & T∞ >Tsat CHT Bottom Wall BC CWT : Tw1<Tsat CWT : Tw1<Tsat CWT : Tw1<Tsat UHF: qw   Page 12 of 18   In the above table, T y

Built-in-polarization field effect on lattice thermal conductivity of AlxGa1-xN/GaN heterostructure

NASA Astrophysics Data System (ADS)

Pansari, Anju; Gedam, Vikas; Kumar Sahoo, Bijaya

2015-12-01

The built-in-polarization field at the interface of AlxGa1-xN/GaN heterostructure enhances elastic constant, phonon velocity, Debye temperature and their bowing constants of barrier material AlxGa1-xN. The combined phonon relaxation time of acoustics phonons has been computed for with and without built-in-polarization field at room temperature for different aluminum (Al) content (x). Our result shows that the built-in-polarization field suppresses the scattering mechanisms and enhances the combined relaxation time. The thermal conductivity of AlxGa1-xN has been estimated as a function of temperature for x=0, 0.1, 0.5 and 1 for with and without polarization field. Minimum thermal conductivity has been observed for x=0.1 and 0.5. Analysis shows that up to a certain temperature (different for different x) the polarization field acts as negative effect and reduces the thermal conductivity and after this temperature thermal conductivity is significantly contributed by polarization field. This signifies pyroelectric character of AlxGa1-xN. The pyroelectric transition temperature of AlxGa1-xN alloy has been predicted for different x. Our study reports that room temperature thermal conductivity of AlxGa1-xN/GaN heterostructure is enhanced by built-in-polarization field. The temperature dependence of thermal conductivity for x=0.1 and 0.5 are in line with prior experimental studies. The method we have developed can be used for the simulation of heat transport in nitride devices to minimize the self heating processes and in polarization engineering strategies to optimize the thermoelectric performance of AlxGa1-xN/GaN heterostructures.

On the Importance of High Frequency Gravity Waves for Ice Nucleation in the Tropical Tropopause Layer

NASA Technical Reports Server (NTRS)

Jensen, Eric J.

2016-01-01

Recent investigations of the influence of atmospheric waves on ice nucleation in cirrus have identified a number of key processes and sensitivities: (1) ice concentrations produced by homogeneous freezing are strongly dependent on cooling rates, with gravity waves dominating upper tropospheric cooling rates; (2) rapid cooling driven by high-frequency waves are likely responsible for the rare occurrences of very high ice concentrations in cirrus; (3) sedimentation and entrainment tend to decrease ice concentrations as cirrus age; and (4) in some situations, changes in temperature tendency driven by high-frequency waves can quench ice nucleation events and limit ice concentrations. Here we use parcel-model simulations of ice nucleation driven by long-duration, constant-pressure balloon temperature time series, along with an extensive dataset of cold cirrus microphysical properties from the recent ATTREX high-altitude aircraft campaign, to statistically examine the importance of high-frequency waves as well as the consistency between our theoretical understanding of ice nucleation and observed ice concentrations. The parcel-model simulations indicate common occurrence of peak ice concentrations exceeding several hundred per liter. Sedimentation and entrainment would reduce ice concentrations as clouds age, but 1-D simulations using a wave parameterization (which underestimates rapid cooling events) still produce ice concentrations higher than indicated by observations. We find that quenching of nucleation events by high-frequency waves occurs infrequently and does not prevent occurrences of large ice concentrations in parcel simulations of homogeneous freezing. In fact, the high-frequency variability in the balloon temperature data is entirely responsible for production of these high ice concentrations in the simulations.

Volumetrically Derived Thermodynamic Profile of Interactions of Urea with a Native Protein.

PubMed

Son, Ikbae; Chalikian, Tigran V

2016-11-29

We report the first experimental characterization of the full thermodynamic profile for binding of urea to a native protein. We measured the volumetric parameters of lysozyme at pH 7.0 as a function of urea within a temperature range of 18-45 °C. At neutral pH, lysozyme retains its native conformation between 0 and 8 M urea over the entire range of temperatures studied. Consequently, our measured volumetric properties reflect solely the interactions of urea with the native protein and do not involve contributions from urea-induced conformational transitions. We analyzed our data within the framework of a statistical thermodynamic analytical model in which urea-protein interactions are viewed as solvent exchange in the vicinity of the protein. The analysis produced the equilibrium constant, k, for an elementary reaction of urea-protein binding with a change in standard state free energy (ΔG° = -RT ln k) at each experimental temperature. We used the van't Hoff equation to compute from the temperature dependence of the equilibrium constant, k, changes in enthalpy, ΔH°, and entropy, ΔS°, accompanying binding. The thermodynamic profile of urea-protein interactions, in conjunction with published molecular dynamics simulation results, is consistent with the picture in which urea molecules, being underhydrated in the bulk, form strong, enthalpically favorable interactions with the surface protein groups while paying a high entropic price. We discuss ramifications of our results for providing insights into the combined effects of urea, temperature, and pressure on the conformational preferences of proteins.

CFD simulation and experimental validation of a GM type double inlet pulse tube refrigerator

NASA Astrophysics Data System (ADS)

Banjare, Y. P.; Sahoo, R. K.; Sarangi, S. K.

2010-04-01

Pulse tube refrigerator has the advantages of long life and low vibration over the conventional cryocoolers, such as GM and stirling coolers because of the absence of moving parts in low temperature. This paper performs a three-dimensional computational fluid dynamic (CFD) simulation of a GM type double inlet pulse tube refrigerator (DIPTR) vertically aligned, operating under a variety of thermal boundary conditions. A commercial computational fluid dynamics (CFD) software package, Fluent 6.1 is used to model the oscillating flow inside a pulse tube refrigerator. The simulation represents fully coupled systems operating in steady-periodic mode. The externally imposed boundary conditions are sinusoidal pressure inlet by user defined function at one end of the tube and constant temperature or heat flux boundaries at the external walls of the cold-end heat exchangers. The experimental method to evaluate the optimum parameters of DIPTR is difficult. On the other hand, developing a computer code for CFD analysis is equally complex. The objectives of the present investigations are to ascertain the suitability of CFD based commercial package, Fluent for study of energy and fluid flow in DIPTR and to validate the CFD simulation results with available experimental data. The general results, such as the cool down behaviours of the system, phase relation between mass flow rate and pressure at cold end, the temperature profile along the wall of the cooler and refrigeration load are presented for different boundary conditions of the system. The results confirm that CFD based Fluent simulations are capable of elucidating complex periodic processes in DIPTR. The results also show that there is an excellent agreement between CFD simulation results and experimental results.

Possible extinction of Berezinskii-Kosterlitz-Thouless transition by diagonal interactions in the checkerboard lattice

NASA Astrophysics Data System (ADS)

Lopes, R. J. C.; Moura, A. R.

2018-06-01

We study the thermodynamics of the classical anisotropic antiferromagnetic Heisenberg model in a checkerboard lattice. The checkerboard lattice is distinguished from the antiferromagnetic square lattice (with coupling constant J) by the presence of a diagonal crossing (coupling constant J‧) in half of the sites. This lattice model is the direct analog of the three-dimensional pyrochlore lattice on a two-dimensional surface. Besides, we considered a single-ion anisotropy D that breaks the O (3) symmetry and contributes to planar spin fields. Since the model is two-dimensional endowed with an O (2) symmetry, a Berezinskii-Kosterlitz-Thouless (BKT) transition is expected to take place. We also investigated the BKT temperature as a function of the coupling constants J‧ and D. The problem is developed through a continuous representation given by the O (3) Nonlinear Sigma Model (NLSM). Computer simulations were also carried out, and the results were in accordance with the analytical model.

Numerical calculations of temperature dependence of dielectric constant for an ordered assembly of BaTiO3 nanocubes with small tilt angles

NASA Astrophysics Data System (ADS)

Yasui, Kyuichi; Mimura, Ken-ichi; Izu, Noriya; Kato, Kazumi

2018-03-01

The dielectric constant of an ordered assembly of BaTiO3 nanocubes is numerically calculated as a function of temperature assuming a distribution of tilt angles of attached nanocubes. As the phase transition temperature from the tetragonal crystal structure to the cubic crystal structure of a BaTiO3 nanocube decreases as the tilt angle increases, the temperature at the peak of the dielectric constant of an ordered assembly is considerably lower than the Curie temperature of a free-standing BaTiO3 crystal. The peak of the dielectric constant as a function of temperature for an ordered assembly becomes considerably broader than that for a single crystal owing to the contribution of nanocubes with various tilt angles.

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

Dang, Liem X.; Vo, Quynh N.; Nilsson, Mikael

We report one of the first simulations using a classical rate theory approach to predict the mechanism of the exchange process between water and aqueous uranyl ions. Using our water and ion-water polarizable force fields and molecular dynamics techniques, we computed the potentials of mean force for the uranyl ion-water pair as the function of pressures at ambient temperature. Subsequently, these simulated potentials of mean force were used to calculate rate constants using the transition rate theory; the time dependent transmission coefficients were also examined using the reactive flux method and Grote-Hynes treatments of the dynamic response of the solvent.more » The computed activation volumes using transition rate theory and the corrected rate constants are positive, thus the mechanism of this particular water-exchange is a dissociative process. We discuss our rate theory results and compare them with previously studies in which non-polarizable force fields were used. This work was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.« less

Study of Variable Turbulent Prandtl Number Model for Heat Transfer to Supercritical Fluids in Vertical Tubes

NASA Astrophysics Data System (ADS)

Tian, Ran; Dai, Xiaoye; Wang, Dabiao; Shi, Lin

2018-06-01

In order to improve the prediction performance of the numerical simulations for heat transfer of supercritical pressure fluids, a variable turbulent Prandtl number (Prt) model for vertical upward flow at supercritical pressures was developed in this study. The effects of Prt on the numerical simulation were analyzed, especially for the heat transfer deterioration conditions. Based on the analyses, the turbulent Prandtl number was modeled as a function of the turbulent viscosity ratio and molecular Prandtl number. The model was evaluated using experimental heat transfer data of CO2, water and Freon. The wall temperatures, including the heat transfer deterioration cases, were more accurately predicted by this model than by traditional numerical calculations with a constant Prt. By analyzing the predicted results with and without the variable Prt model, it was found that the predicted velocity distribution and turbulent mixing characteristics with the variable Prt model are quite different from that predicted by a constant Prt. When heat transfer deterioration occurs, the radial velocity profile deviates from the log-law profile and the restrained turbulent mixing then leads to the deteriorated heat transfer.

Mechanistic modeling of modular co-rotating twin-screw extruders.

PubMed

Eitzlmayr, Andreas; Koscher, Gerold; Reynolds, Gavin; Huang, Zhenyu; Booth, Jonathan; Shering, Philip; Khinast, Johannes

2014-10-20

In this study, we present a one-dimensional (1D) model of the metering zone of a modular, co-rotating twin-screw extruder for pharmaceutical hot melt extrusion (HME). The model accounts for filling ratio, pressure, melt temperature in screw channels and gaps, driving power, torque and the residence time distribution (RTD). It requires two empirical parameters for each screw element to be determined experimentally or numerically using computational fluid dynamics (CFD). The required Nusselt correlation for the heat transfer to the barrel was determined from experimental data. We present results for a fluid with a constant viscosity in comparison to literature data obtained from CFD simulations. Moreover, we show how to incorporate the rheology of a typical, non-Newtonian polymer melt, and present results in comparison to measurements. For both cases, we achieved excellent agreement. Furthermore, we present results for the RTD, based on experimental data from the literature, and found good agreement with simulations, in which the entire HME process was approximated with the metering model, assuming a constant viscosity for the polymer melt. Copyright © 2014. Published by Elsevier B.V.

ANSYS-Based Simulation and Optimization on Temperature Field of Amorphous Ingot Made by Water Quenching

NASA Astrophysics Data System (ADS)

Zhao, W.; Sun, Z.; Tang, Z.; Liaw, P. K.; Li, J.; Liu, R. P.; Li, Gong

2014-05-01

2D finite element analysis was conducted on the temperature field to create an amorphous ingot by vacuum water quenching. An optimized analysis document was then written by ANSYS parametric design language, and the optimal design modules of ANSYS were used to study the inside diameter and wall thickness of the quartz tube, as well as the water temperature. The microstructure and the phase structure of the amorphous ingot were evaluated by scanning electron microscopy and X-ray diffraction, respectively. Results show that during the cooling process, the thinner wall thickness, smaller diameter of the ingot, or lower temperature of the water environment can result in higher cooling rate at a given temperature. Besides, the gap between the different cooling rates induced by wall thickness or diameter of the ingot narrows down as the temperature decreases, and the gap between the different cooling rates induced by temperature of the water environment remains constant. The process parameters in creating an amorphous ingot, which is optimized by the finite element analysis on the temperature field, are reliable.

Molecular dynamics simulations to study the solvent influence on protein structure

NASA Astrophysics Data System (ADS)

Dominguez, Hector

2016-05-01

Molecular simulations were carried out to study the influence of different water models in two protein systems. Most of the solvents used in protein simulations, e.g., SPC/E or TIP3P, fail to reproduce the bulk water static dielectric constant. Recently a new water model, TIP4P/ɛ, which reproduces the experimental dielectric constant was reported. Therefore, simulations for two different proteins, Lysozyme and Ubiquitin with SPC/E, TIP3P and TIP4P/ɛ solvents were carried out. Dielectric constants and structural properties were calculated and comparisons were conducted. The structural properties between the three models are very similar, however, the dielectric constants are different in each case.

Galaxy Formation Efficiency and the Multiverse Explanation of the Cosmological Constant with EAGLE Simulations

NASA Astrophysics Data System (ADS)

Barnes, Luke A.; Elahi, Pascal J.; Salcido, Jaime; Bower, Richard G.; Lewis, Geraint F.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

2018-04-01

Models of the very early universe, including inflationary models, are argued to produce varying universe domains with different values of fundamental constants and cosmic parameters. Using the cosmological hydrodynamical simulation code from the EAGLE collaboration, we investigate the effect of the cosmological constant on the formation of galaxies and stars. We simulate universes with values of the cosmological constant ranging from Λ = 0 to Λ0 × 300, where Λ0 is the value of the cosmological constant in our Universe. Because the global star formation rate in our Universe peaks at t = 3.5 Gyr, before the onset of accelerating expansion, increases in Λ of even an order of magnitude have only a small effect on the star formation history and efficiency of the universe. We use our simulations to predict the observed value of the cosmological constant, given a measure of the multiverse. Whether the cosmological constant is successfully predicted depends crucially on the measure. The impact of the cosmological constant on the formation of structure in the universe does not seem to be a sharp enough function of Λ to explain its observed value alone.

Galaxy formation efficiency and the multiverse explanation of the cosmological constant with EAGLE simulations

NASA Astrophysics Data System (ADS)

Barnes, Luke A.; Elahi, Pascal J.; Salcido, Jaime; Bower, Richard G.; Lewis, Geraint F.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

2018-07-01

Models of the very early Universe, including inflationary models, are argued to produce varying universe domains with different values of fundamental constants and cosmic parameters. Using the cosmological hydrodynamical simulation code from the EAGLE collaboration, we investigate the effect of the cosmological constant on the formation of galaxies and stars. We simulate universes with values of the cosmological constant ranging from Λ = 0 to Λ0 × 300, where Λ0 is the value of the cosmological constant in our Universe. Because the global star formation rate in our Universe peaks at t = 3.5 Gyr, before the onset of accelerating expansion, increases in Λ of even an order of magnitude have only a small effect on the star formation history and efficiency of the universe. We use our simulations to predict the observed value of the cosmological constant, given a measure of the multiverse. Whether the cosmological constant is successfully predicted depends crucially on the measure. The impact of the cosmological constant on the formation of structure in the universe does not seem to be a sharp enough function of Λ to explain its observed value alone.

21 CFR 1250.85 - Drinking fountains and coolers; ice; constant temperature bottles.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Drinking fountains and coolers; ice; constant... Drinking fountains and coolers; ice; constant temperature bottles. (a) Drinking fountains and coolers shall... prevent backflow. (b) Ice shall not be permitted to come in contact with water in coolers or constant...

21 CFR 1250.85 - Drinking fountains and coolers; ice; constant temperature bottles.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Drinking fountains and coolers; ice; constant... Drinking fountains and coolers; ice; constant temperature bottles. (a) Drinking fountains and coolers shall... prevent backflow. (b) Ice shall not be permitted to come in contact with water in coolers or constant...

21 CFR 1250.85 - Drinking fountains and coolers; ice; constant temperature bottles.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Drinking fountains and coolers; ice; constant... Drinking fountains and coolers; ice; constant temperature bottles. (a) Drinking fountains and coolers shall... prevent backflow. (b) Ice shall not be permitted to come in contact with water in coolers or constant...

21 CFR 1250.85 - Drinking fountains and coolers; ice; constant temperature bottles.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Drinking fountains and coolers; ice; constant... Drinking fountains and coolers; ice; constant temperature bottles. (a) Drinking fountains and coolers shall... prevent backflow. (b) Ice shall not be permitted to come in contact with water in coolers or constant...

21 CFR 1250.85 - Drinking fountains and coolers; ice; constant temperature bottles.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Drinking fountains and coolers; ice; constant... Drinking fountains and coolers; ice; constant temperature bottles. (a) Drinking fountains and coolers shall... prevent backflow. (b) Ice shall not be permitted to come in contact with water in coolers or constant...

RELAP5 Model of the First Wall/Blanket Primary Heat Transfer System

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

Popov, Emilian L; Yoder Jr, Graydon L; Kim, Seokho H

2010-06-01

ITER inductive power operation is modeled and simulated using a system level computer code to evaluate the behavior of the Primary Heat Transfer System (PHTS) and predict parameter operational ranges. The control algorithm strategy and derivation are summarized in this report as well. A major feature of ITER is pulsed operation. The plasma does not burn continuously, but the power is pulsed with large periods of zero power between pulses. This feature requires active temperature control to maintain a constant blanket inlet temperature and requires accommodation of coolant thermal expansion during the pulse. In view of the transient nature ofmore » the power (plasma) operation state a transient system thermal-hydraulics code was selected: RELAP5. The code has a well-documented history for nuclear reactor transient analyses, it has been benchmarked against numerous experiments, and a large user database of commonly accepted modeling practices exists. The process of heat deposition and transfer in the blanket modules is multi-dimensional and cannot be accurately captured by a one-dimensional code such as RELAP5. To resolve this, a separate CFD calculation of blanket thermal power evolution was performed using the 3-D SC/Tetra thermofluid code. A 1D-3D co-simulation more realistically models FW/blanket internal time-dependent thermal inertia while eliminating uncertainties in the time constant assumed in a 1-D system code. Blanket water outlet temperature and heat release histories for any given ITER pulse operation scenario are calculated. These results provide the basis for developing time dependent power forcing functions which are used as input in the RELAP5 calculations.« less

Interaction of ice sheets and climate during the past 800 000 years

NASA Astrophysics Data System (ADS)

Stap, L. B.; van de Wal, R. S. W.; de Boer, B.; Bintanja, R.; Lourens, L. J.

2014-12-01

During the Cenozoic, land ice and climate interacted on many different timescales. On long timescales, the effect of land ice on global climate and sea level is mainly set by large ice sheets in North America, Eurasia, Greenland and Antarctica. The climatic forcing of these ice sheets is largely determined by the meridional temperature profile resulting from radiation and greenhouse gas (GHG) forcing. As a response, the ice sheets cause an increase in albedo and surface elevation, which operates as a feedback in the climate system. To quantify the importance of these climate-land ice processes, a zonally averaged energy balance climate model is coupled to five one-dimensional ice sheet models, representing the major ice sheets. In this study, we focus on the transient simulation of the past 800 000 years, where a high-confidence CO2 record from ice core samples is used as input in combination with Milankovitch radiation changes. We obtain simulations of atmospheric temperature, ice volume and sea level that are in good agreement with recent proxy-data reconstructions. We examine long-term climate-ice-sheet interactions by a comparison of simulations with uncoupled and coupled ice sheets. We show that these interactions amplify global temperature anomalies by up to a factor of 2.6, and that they increase polar amplification by 94%. We demonstrate that, on these long timescales, the ice-albedo feedback has a larger and more global influence on the meridional atmospheric temperature profile than the surface-height-temperature feedback. Furthermore, we assess the influence of CO2 and insolation by performing runs with one or both of these variables held constant. We find that atmospheric temperature is controlled by a complex interaction of CO2 and insolation, and both variables serve as thresholds for northern hemispheric glaciation.

Reactive simulation of the chemistry behind the condensed-phase ignition of RDX from hot spots.

PubMed

Joshi, Kaushik L; Chaudhuri, Santanu

2015-07-28

Chemical events that lead to thermal initiation and spontaneous ignition of the high-pressure phase of RDX are presented using reactive molecular dynamics simulations. In order to initiate the chemistry behind thermal ignition, approximately 5% of RDX crystal is subjected to a constant temperature thermal pulse for various time durations to create a hot spot. After application of the thermal pulse, the ensuing chemical evolution of the system is monitored using reactive molecular dynamics under adiabatic conditions. Thermal pulses lasting longer than certain time durations lead to the spontaneous ignition of RDX after an incubation period. For cases where the ignition is observed, the incubation period is dominated by intermolecular and intramolecular hydrogen transfer reactions. Contrary to the widely accepted unimolecular models of initiation chemistry, N-N bond dissociations that produce NO2 species are suppressed in the condensed phase. The gradual temperature and pressure increase in the incubation period is accompanied by the accumulation of short-lived, heavier polyradicals. The polyradicals contain intact triazine rings from the RDX molecules. At certain temperatures and pressures, the polyradicals undergo ring-opening reactions, which fuel a series of rapid exothermic chemical reactions leading to a thermal runaway regime with stable gas-products such as N2, H2O and CO2. The evolution of the RDX crystal throughout the thermal initiation, incubation and thermal runaway phases observed in the reactive simulations contains a rich diversity of condensed-phase chemistry of nitramines under high-temperature/pressure conditions.

DSMC simulations of leading edge flat-plate boundary layer flows at high Mach number

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev, , Dr.

2017-04-01

The flow over a 2D leading-edge flat plate is studied at Mach number Ma =(Uinf / \\setmn √{kBTinf / m}) in the range

DSMC simulations of leading edge flat-plate boundary layer flows at high Mach number

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev, , Dr.

2016-11-01

The flow over a 2D leading-edge flat plate is studied at Mach number Ma = (Uinf /√{kBTinf / m }) in the range

DSMC simulations of leading edge flat-plate boundary layer flows at high Mach number

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev, , Dr.

2017-01-01

The flow over a 2D leading-edge flat plate is studied at Mach number Ma = (Uinf /√{kBTinf / m }) in the range

DSMC simulations of leading edge flat-plate boundary layer flows at high Mach number

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev

2016-10-01

The flow over a 2D leading-edge flat plate is studied at Mach number Ma = (Uinf / {kBTinf /m}) in the range

DSMC simulations of leading edge flat-plate boundary layer flows at high Mach number

NASA Astrophysics Data System (ADS)

Pradhan, Sahadev, , Dr.

The flow over a 2D leading-edge flat plate is studied at Mach number Ma = (Uinf / ∖ sqrt{kBTinf / m})in the range

PSO-Assisted Development of New Transferable Coarse-Grained Water Models.

PubMed

Bejagam, Karteek K; Singh, Samrendra; An, Yaxin; Berry, Carter; Deshmukh, Sanket A

2018-02-15

We have employed two-to-one mapping scheme to develop three coarse-grained (CG) water models, namely, 1-, 2-, and 3-site CG models. Here, for the first time, particle swarm optimization (PSO) and gradient descent methods were coupled to optimize the force-field parameters of the CG models to reproduce the density, self-diffusion coefficient, and dielectric constant of real water at 300 K. The CG MD simulations of these new models conducted with various timesteps, for different system sizes, and at a range of different temperatures are able to predict the density, self-diffusion coefficient, dielectric constant, surface tension, heat of vaporization, hydration free energy, and isothermal compressibility of real water with excellent accuracy. The 1-site model is ∼3 and ∼4.5 times computationally more efficient than 2- and 3-site models, respectively. To utilize the speed of 1-site model and electrostatic interactions offered by 2- and 3-site models, CG MD simulations of 1:1 combination of 1- and 2-/3-site models were performed at 300 K. These mixture simulations could also predict the properties of real water with good accuracy. Two new CG models of benzene, consisting of beads with and without partial charges, were developed. All three water models showed good capacity to solvate these benzene models.

Inflow velocities of cold flows streaming into massive galaxies at high redshifts

NASA Astrophysics Data System (ADS)

Goerdt, Tobias; Ceverino, Daniel

2015-07-01

We study the velocities of the accretion along streams from the cosmic web into massive galaxies at high redshift with the help of three different suites of AMR hydrodynamical cosmological simulations. The results are compared to free-fall velocities and to the sound speeds of the hot ambient medium. The sound speed of the hot ambient medium is calculated using two different methods to determine the medium's temperature. We find that the simulated cold stream velocities are in violent disagreement with the corresponding free-fall profiles. The sound speed is a better albeit not always correct description of the cold flows' velocity. Using these calculations as a first order approximation for the gas inflow velocities vinflow = 0.9 vvir is given. We conclude from the hydrodynamical simulations as our main result that the velocity profiles for the cold streams are constant with radius. These constant inflow velocities seem to have a `parabola-like' dependency on the host halo mass in units of the virial velocity that peaks at Mvir = 1012 M⊙ and we also propose that the best-fitting functional form for the dependency of the inflow velocity on the redshift is a square root power-law relation: v_inflow ∝ √{z + 1} v_vir.

Correlation and transport properties for mixtures at constant pressure and temperature

NASA Astrophysics Data System (ADS)

White, Alexander J.; Collins, Lee A.; Kress, Joel D.; Ticknor, Christopher; Clérouin, Jean; Arnault, Philippe; Desbiens, Nicolas

2017-06-01

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. We present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2 g/cm 3 , namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity for various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. The concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.

Correlation and transport properties for mixtures at constant pressure and temperature

DOE PAGES

White, Alexander J.; Collins, Lee A.; Kress, Joel D.; ...

2017-06-02

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. In this paper, we present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2g/cm 3, namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity formore » various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. Finally, the concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.« less

Correlation and transport properties for mixtures at constant pressure and temperature

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

White, Alexander J.; Collins, Lee A.; Kress, Joel D.

Transport properties of mixtures of elements in the dense plasma regime play an important role in natural astrophysical and experimental systems, e.g., inertial confinement fusion. In this paper, we present a series of orbital-free molecular dynamics simulations on dense plasma mixtures with comparison to a global pseudo ion in jellium model. Hydrogen is mixed with elements of increasingly high atomic number (lithium, carbon, aluminum, copper, and silver) at a fixed temperature of 100 eV and constant pressure set by pure hydrogen at 2g/cm 3, namely, 370 Mbars. We compute ionic transport coefficients, such as self-diffusion, mutual diffusion, and viscosity formore » various concentrations. Small concentrations of the heavy atoms significantly change the density of the plasma and decrease the transport coefficients. The structure of the mixture evidences a strong Coulomb coupling between heavy ions and the appearance of a broad correlation peak at short distances between hydrogen atoms. Finally, the concept of an effective one component plasma is used to quantify the overcorrelation of the light element induced by the admixture of a heavy element.« less

Investigation of head group behaviour of lamellar liquid crystals

NASA Astrophysics Data System (ADS)

Delikatny, E. J.; Burnell, E. E.

A mean field equilibrium statistical mechanical model, based on the Samulski inertial frame model, was developed to simulate experimental dipolar and quadrupolar nmr couplings of isotopically substituted potassium palmitates. An isolated four spin system was synthesized (2,2,3,3,-H4-palmitic acid-d27) and in conjunction with data presented in a previous paper on perdeuterated and carbon 13 labelled soaps, the head group behaviour of the molecule was investigated. Two interactions were considered in the modelling procedure: a mean field steric interaction characterized by a constraining cylinder, and a head group interaction characterized by a mass on the end of a rod of variable length. The rod lies along the first C-C bond direction and accounts for the interaction between polar head group and water via its effect on the moment of inertia of the molecule. In potassium palmitate mean field steric repulsive forces remain constant over the entire temperature range studied. In contrast, electrostatic interactions between polar head group and water, approximately constant at higher temperatures, increase dramatically as the phase transition is approached. This evidence supports a previously proposed model of lipidwater interaction.

Critical and compensation behavior of a mixed spin-3/2 and spin-5/2 Ising ferrimagnetic system in a graphene layer

NASA Astrophysics Data System (ADS)

Alzate-Cardona, J. D.; Sabogal-Suárez, D.; Restrepo-Parra, E.

2017-05-01

We have studied the magnetic properties of the mixed spin σ = ± 3/2, ± 1/2 and spin S = ± 5/2, ± 3/2, ± 1/2 Ising ferrimagnetic system in a graphene layer by means of Monte Carlo simulations. The effects of next-nearest neighbors exchange interactions and crystal field anisotropy on the critical and compensation behavior of the system have been investigated. The results show that, for a system with given values of the crystal field anisotropy and exchange interaction constants, a compensation point only exists if the values of the spins in the ground state are such that | S | > | σ | and Jσ is higher than a certain value Jσmin . It was shown that the relationship between Jσmin and JS is linear for a given value of the crystal field constant. The compensation and the critical temperature are very sensitive to the change of JS and Jσ, respectively, while the crystal field anisotropy affects both temperatures to a large extent.

Modelling of intermittent microwave convective drying: parameter sensitivity

NASA Astrophysics Data System (ADS)

Zhang, Zhijun; Qin, Wenchao; Shi, Bin; Gao, Jingxin; Zhang, Shiwei

2017-06-01

The reliability of the predictions of a mathematical model is a prerequisite to its utilization. A multiphase porous media model of intermittent microwave convective drying is developed based on the literature. The model considers the liquid water, gas and solid matrix inside of food. The model is simulated by COMSOL software. Its sensitivity parameter is analysed by changing the parameter values by ±20%, with the exception of several parameters. The sensitivity analysis of the process of the microwave power level shows that each parameter: ambient temperature, effective gas diffusivity, and evaporation rate constant, has significant effects on the process. However, the surface mass, heat transfer coefficient, relative and intrinsic permeability of the gas, and capillary diffusivity of water do not have a considerable effect. The evaporation rate constant has minimal parameter sensitivity with a ±20% value change, until it is changed 10-fold. In all results, the temperature and vapour pressure curves show the same trends as the moisture content curve. However, the water saturation at the medium surface and in the centre show different results. Vapour transfer is the major mass transfer phenomenon that affects the drying process.

Molecular dynamics studies of a DNA-binding protein: 2. An evaluation of implicit and explicit solvent models for the molecular dynamics simulation of the Escherichia coli trp repressor.

PubMed Central

Guenot, J.; Kollman, P. A.

1992-01-01

Although aqueous simulations with periodic boundary conditions more accurately describe protein dynamics than in vacuo simulations, these are computationally intensive for most proteins. Trp repressor dynamic simulations with a small water shell surrounding the starting model yield protein trajectories that are markedly improved over gas phase, yet computationally efficient. Explicit water in molecular dynamics simulations maintains surface exposure of protein hydrophilic atoms and burial of hydrophobic atoms by opposing the otherwise asymmetric protein-protein forces. This properly orients protein surface side chains, reduces protein fluctuations, and lowers the overall root mean square deviation from the crystal structure. For simulations with crystallographic waters only, a linear or sigmoidal distance-dependent dielectric yields a much better trajectory than does a constant dielectric model. As more water is added to the starting model, the differences between using distance-dependent and constant dielectric models becomes smaller, although the linear distance-dependent dielectric yields an average structure closer to the crystal structure than does a constant dielectric model. Multiplicative constants greater than one, for the linear distance-dependent dielectric simulations, produced trajectories that are progressively worse in describing trp repressor dynamics. Simulations of bovine pancreatic trypsin were used to ensure that the trp repressor results were not protein dependent and to explore the effect of the nonbonded cutoff on the distance-dependent and constant dielectric simulation models. The nonbonded cutoff markedly affected the constant but not distance-dependent dielectric bovine pancreatic trypsin inhibitor simulations. As with trp repressor, the distance-dependent dielectric model with a shell of water surrounding the protein produced a trajectory in better agreement with the crystal structure than a constant dielectric model, and the physical properties of the trajectory average structure, both with and without a nonbonded cutoff, were comparable. PMID:1304396

Influence of environmental factors on activity patterns of Incisitermes minor (Isoptera: Kalotermitidae) in naturally infested logs.

PubMed

Lewis, Vernard R; Leighton, Shawn; Tabuchi, Robin; Baldwin, James A; Haverty, Michael I

2013-02-01

Acoustic emission (AE) activity patterns were measured from seven loquat [Eriobotrya japonica (Thunb.) Lindl.] logs, five containing live western drywood termite [Incisitermes minor (Hagen)] infestations, and two without an active drywood termite infestation. AE activity, as well as temperature, were monitored every 3 min under unrestricted ambient conditions in a small wooden building, under unrestricted ambient conditions but in constant darkness, or in a temperature-controlled cabined under constant darkness. Logs with active drywood termite infestations displayed similar diurnal cycles of AE activity that closely followed temperature with a peak of AE activity late in the afternoon (1700-1800 hours). When light was excluded from the building, a circadian pattern continued and apparently was driven by temperature. When the seven logs were kept at a relatively constant temperature (approximately 23 +/- 0.9 degrees C) and constant darkness, the pattern of activity was closely correlated with temperature, even with minimal changes in temperature. Temperature is the primary driver of activity of these drywood termites, but the effects are different when temperature is increasing or decreasing. At constant temperature, AE activity was highly correlated with the number of termites in the logs. The possible implications of these findings on our understanding of drywood termite biology and how this information may affect inspections and posttreatment evaluations are discussed.

Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.

PubMed

Song, Lei; Kästner, Johannes

2016-10-26

Investigating how formamide forms in the interstellar medium is a hot topic in astrochemistry, which can contribute to our understanding of the origin of life on Earth. We have constructed a QM/MM model to simulate the hydrogenation of isocyanic acid on amorphous solid water surfaces to form formamide. The binding energy of HNCO on the ASW surface varies significantly between different binding sites, we found values between ∼0 and 100 kJ mol -1 . The barrier for the hydrogenation reaction is almost independent of the binding energy, though. We calculated tunneling rate constants of H + HNCO → NH 2 CO at temperatures down to 103 K combining QM/MM with instanton theory. Tunneling dominates the reaction at such low temperatures. The tunneling reaction is hardly accelerated by the amorphous solid water surface compared to the gas phase for this system, even though the activation energy of the surface reaction is lower than the one of the gas-phase reaction. Both the height and width of the barrier affect the tunneling rate in practice. Strong kinetic isotope effects were observed by comparing to rate constants of D + HNCO → NHDCO. At 103 K we found a KIE of 231 on the surface and 146 in the gas phase. Furthermore, we investigated the gas-phase reaction NH 2 + H 2 CO → NH 2 CHO + H and found it unlikely to occur at cryogenic temperatures. The data of our tunneling rate constants are expected to significantly influence astrochemical models.

Forest productivity varies with soil moisture more than temperature in a small montane watershed

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

Wei, Liang; Zhou, Hang; Link, Timothy E

Mountainous terrain creates variability in microclimate, including nocturnal cold air drainage and resultant temperature inversions. Driven by the elevational temperature gradient, vapor pressure deficit (VPD) also varies with elevation. Soil depth and moisture availability often increase from ridgetop to valley bottom. These variations complicate predictions of forest productivity and other biological responses. We analyzed spatiotemporal air temperature (T) and VPD variations in a forested, 27-km 2 catchment that varied from 1000 to 1650 m in elevation. Temperature inversions occurred on 76% of mornings in the growing season. The inversion had a clear upper boundary at midslope (~1370 m a.s.l.). Vapormore » pressure was relatively constant across elevations, therefore VPD was mainly controlled by T in the watershed. Here, we assessed the impact of microclimate and soil moisture on tree height, forest productivity, and carbon stable isotopes (δ 13C) using a physiological forest growth model (3-PG). Simulated productivity and tree height were tested against observations derived from lidar data. The effects on photosynthetic gas-exchange of dramatic elevational variations in T and VPD largely cancelled as higher temperature (increasing productivity) accompanies higher VPD (reducing productivity). Although it was not measured, the simulations suggested that realistic elevational variations in soil moisture predicted the observed decline in productivity with elevation. Therefore, in this watershed, the model parameterization should have emphasized soil moisture rather than precise descriptions of temperature inversions.« less

Effect of stochastic grain heating on cold dense clouds chemistry

NASA Astrophysics Data System (ADS)

Chen, Long-Fei; Chang, Qiang; Xi, Hong-Wei

2018-06-01

The temperatures of dust grains play important roles in the chemical evolution of molecular clouds. Unlike large grains, the temperature fluctuations of small grains induced by photons may be significant. Therefore, if the grain size distribution is included in astrochemical models, the temperatures of small dust grains may not be assumed to be constant. We simulate a full gas-grain reaction network with a set of dust grain radii using the classical MRN grain size distribution and include the temperature fluctuations of small dust grains. Monte Carlo method is used to simulate the real-time dust grain's temperature fluctuations which is caused by the external low energy photons and the internal cosmic ray induced secondary photons. The increase of dust grains radii as ice mantles accumulate on grain surfaces is also included in our models. We found that surface CO2 abundances in models with grain size distribution and temperature fluctuations are more than one order of magnitude larger than those with single grain size. Small amounts of terrestrial complex organic molecules (COMs) can also be formed on small grains due to the temperature spikes induced by external low energy photons. However, cosmic ray induced secondary photons overheat small grains so that surface CO sublime and less radicals are formed on grains surfaces, thus the production of surface CO2 and COMs decreases by about one order of magnitude. The overheating of small grains can be offset by grain growth so that the formation of surface CO2 and COMs becomes more efficient.

Estimating Travel Time in Bank Filtration Systems from a Numerical Model Based on DTS Measurements.

PubMed

des Tombe, Bas F; Bakker, Mark; Schaars, Frans; van der Made, Kees-Jan

2018-03-01

An approach is presented to determine the seasonal variations in travel time in a bank filtration system using a passive heat tracer test. The temperature in the aquifer varies seasonally because of temperature variations of the infiltrating surface water and at the soil surface. Temperature was measured with distributed temperature sensing along fiber optic cables that were inserted vertically into the aquifer with direct push equipment. The approach was applied to a bank filtration system consisting of a sequence of alternating, elongated recharge basins and rows of recovery wells. A SEAWAT model was developed to simulate coupled flow and heat transport. The model of a two-dimensional vertical cross section is able to simulate the temperature of the water at the well and the measured vertical temperature profiles reasonably well. MODPATH was used to compute flowpaths and the travel time distribution. At the study site, temporal variation of the pumping discharge was the dominant factor influencing the travel time distribution. For an equivalent system with a constant pumping rate, variations in the travel time distribution are caused by variations in the temperature-dependent viscosity. As a result, travel times increase in the winter, when a larger fraction of the water travels through the warmer, lower part of the aquifer, and decrease in the summer, when the upper part of the aquifer is warmer. © 2017 The Authors. Groundwater published by Wiley Periodicals, Inc. on behalf of National Ground Water Association.

Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics

PubMed Central

Stadler, A. M.; Garvey, C. J.; Bocahut, A.; Sacquin-Mora, S.; Digel, I.; Schneider, G. J.; Natali, F.; Artmann, G. M.; Zaccai, G.

2012-01-01

Thermodynamic stability, configurational motions and internal forces of haemoglobin (Hb) of three endotherms (platypus, Ornithorhynchus anatinus; domestic chicken, Gallus gallus domesticus and human, Homo sapiens) and an ectotherm (salt water crocodile, Crocodylus porosus) were investigated using circular dichroism, incoherent elastic neutron scattering and coarse-grained Brownian dynamics simulations. The experimental results from Hb solutions revealed a direct correlation between protein resilience, melting temperature and average body temperature of the different species on the 0.1 ns time scale. Molecular forces appeared to be adapted to permit conformational fluctuations with a root mean square displacement close to 1.2 Å at the corresponding average body temperature of the endotherms. Strong forces within crocodile Hb maintain the amplitudes of motion within a narrow limit over the entire temperature range in which the animal lives. In fully hydrated powder samples of human and chicken, Hb mean square displacements and effective force constants on the 1 ns time scale showed no differences over the whole temperature range from 10 to 300 K, in contrast to the solution case. A complementary result of the study, therefore, is that one hydration layer is not sufficient to activate all conformational fluctuations of Hb in the pico- to nanosecond time scale which might be relevant for biological function. Coarse-grained Brownian dynamics simulations permitted to explore residue-specific effects. They indicated that temperature sensing of human and chicken Hb occurs mainly at residues lining internal cavities in the β-subunits. PMID:22696485

Forest productivity varies with soil moisture more than temperature in a small montane watershed

DOE PAGES

Wei, Liang; Zhou, Hang; Link, Timothy E; ...

2018-05-16

Mountainous terrain creates variability in microclimate, including nocturnal cold air drainage and resultant temperature inversions. Driven by the elevational temperature gradient, vapor pressure deficit (VPD) also varies with elevation. Soil depth and moisture availability often increase from ridgetop to valley bottom. These variations complicate predictions of forest productivity and other biological responses. We analyzed spatiotemporal air temperature (T) and VPD variations in a forested, 27-km 2 catchment that varied from 1000 to 1650 m in elevation. Temperature inversions occurred on 76% of mornings in the growing season. The inversion had a clear upper boundary at midslope (~1370 m a.s.l.). Vapormore » pressure was relatively constant across elevations, therefore VPD was mainly controlled by T in the watershed. Here, we assessed the impact of microclimate and soil moisture on tree height, forest productivity, and carbon stable isotopes (δ 13C) using a physiological forest growth model (3-PG). Simulated productivity and tree height were tested against observations derived from lidar data. The effects on photosynthetic gas-exchange of dramatic elevational variations in T and VPD largely cancelled as higher temperature (increasing productivity) accompanies higher VPD (reducing productivity). Although it was not measured, the simulations suggested that realistic elevational variations in soil moisture predicted the observed decline in productivity with elevation. Therefore, in this watershed, the model parameterization should have emphasized soil moisture rather than precise descriptions of temperature inversions.« less

Thermal fluctuations of haemoglobin from different species: adaptation to temperature via conformational dynamics.

PubMed

Stadler, A M; Garvey, C J; Bocahut, A; Sacquin-Mora, S; Digel, I; Schneider, G J; Natali, F; Artmann, G M; Zaccai, G

2012-11-07

Thermodynamic stability, configurational motions and internal forces of haemoglobin (Hb) of three endotherms (platypus, Ornithorhynchus anatinus; domestic chicken, Gallus gallus domesticus and human, Homo sapiens) and an ectotherm (salt water crocodile, Crocodylus porosus) were investigated using circular dichroism, incoherent elastic neutron scattering and coarse-grained Brownian dynamics simulations. The experimental results from Hb solutions revealed a direct correlation between protein resilience, melting temperature and average body temperature of the different species on the 0.1 ns time scale. Molecular forces appeared to be adapted to permit conformational fluctuations with a root mean square displacement close to 1.2 Å at the corresponding average body temperature of the endotherms. Strong forces within crocodile Hb maintain the amplitudes of motion within a narrow limit over the entire temperature range in which the animal lives. In fully hydrated powder samples of human and chicken, Hb mean square displacements and effective force constants on the 1 ns time scale showed no differences over the whole temperature range from 10 to 300 K, in contrast to the solution case. A complementary result of the study, therefore, is that one hydration layer is not sufficient to activate all conformational fluctuations of Hb in the pico- to nanosecond time scale which might be relevant for biological function. Coarse-grained Brownian dynamics simulations permitted to explore residue-specific effects. They indicated that temperature sensing of human and chicken Hb occurs mainly at residues lining internal cavities in the β-subunits.

Temperature and pressure dependence of the absolute rate constant for the reactions of NH2 radicals with acetylene and ethylene

NASA Technical Reports Server (NTRS)

Bosco, S. R.; Nava, D. F.; Brobst, W. D.; Stief, L. J.

1984-01-01

The absolute rate constants for the reaction between the NH2 free radical and acetylene and ethylene is measured experimentally using a flash photolysis technique. The constant is considered to be a function of temperature and pressure. At each temperature level of the experiment, the observed pseudo-first-order rate constants were assumed to be independent of flash intensity. The results of the experiment indicate that the bimolecular rate constant for the NH2 + C2H2 reaction increases with pressure at 373 K and 459 K but not at lower temperatures. Results near the pressure limit conform to an Arrhenius expression of 1.11 (+ or -) 0.36 x 10 to the -13th over the temperature range from 241 to 459 K. For the reaction NH2 + C2H4, a smaller rate of increase in the bimolecular rate constant was observed over the temperature range 250-465 K. The implications of these results for current theoretical models of NH2 + C2H2 (or H4) reactions in the atmospheres of Jupiter and Saturn are discussed.

The Sensitivity of Simulated Storm Structure and Intensity to the Temperature at the Lifted Condensation Level

NASA Technical Reports Server (NTRS)

McCaul, Eugene W., Jr.; Cohen, Charles; Kirkpatrick, Cody

2004-01-01

Prior parameter space studies of simulated deep convection are extended to embrace variations in the ambient temperature at the Lifted Condensation Level (LCL). Within the context of the parameter space study design, changes in LCL temperature are roughly equivalent to changes in the ambient precipitable water. Two series of simulations are conducted, one with a warm LCL that is associated with approximately 60 mm of precipitable water, and another with LCL temperatures 8 C cooler, so that PW is reduced to roughly 30 mm. The sets of simulations include tests of the impact of changes in the buoyancy and shear profile shapes and of changes in mixed and moist layer depths, all of which have been shown to be important in prior work. Simulations discussed here feature values of bulk convective available potential energy (CAPE) of 800, 2000, or 3200 Joules per kilogram, and a single semicircular hodograph having radius of 12 meters per second, but with variable vertical shear. The simulations reveal a consistent trend toward stronger peak updraft speeds for the cooler LCL temperature (reduced PW) cases, if all other environmental parameters are held constant. Roughly comparable increases in updraft speeds are noted for all combinations of LCL and level of free convection heights. These increases in updraft strength are evidently the result of both the reduction of condensate loading aloft and the lower altitudes at which the latent heat release by freezing and deposition commences in the cooler, low-PW environments. Because the latent heat of fusion adds relatively more energy to the updrafts at low CAPE, those storms show more strengthening at low PW than do the larger CAPE storms. As expected, maximum storm precipitation rates tend to diminish as PW is decreased, but only slightly, and by amounts not proportionate to the decrease in PW. The low-PW cases thus actually feature larger environment-relative precipitation efficiency than do the high-PW cases. In addition, more hail reaches the surface in the low-PW cases because of reduced melting in the cooler environments.

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

Thermal effects of an ICL-based mid-infrared CH 4 sensor within a wide atmospheric temperature range

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

Ye, Weilin; Zheng, Chuantao; Sanchez, Nancy P.

Here, thermal effects of an interband cascade laser (ICL) based mid-infrared methane (CH 4) sensor that uses long-path absorption spectroscopy were studied. The sensor performance in the laboratory at a constant temperature of ~ 25°C was measured for 5 hours and its Allan deviation was ~ 2 ppbv with a 1 s averaging time. A LabVIEW-based simulation program was developed to study thermal effects on infrared absorption and a temperature compensation technique was developed to control such effects. An environmental test chamber was employed to investigate thermal effects that occur in the sensor system with variation of the test chambermore » temperature between 10 and 30°C. The thermal response of the sensor in a laboratory setting was observed using a 2.1 ppm CH 4 standard gas sample. indoor/outdoor CH 4 measurements were conducted to evaluate the sensor performance within a wide atmospheric temperature range.« less

Thermal effects of an ICL-based mid-infrared CH4 sensor within a wide atmospheric temperature range

NASA Astrophysics Data System (ADS)

Ye, Weilin; Zheng, Chuantao; Sanchez, Nancy P.; Girija, Aswathy V.; He, Qixin; Zheng, Huadan; Griffin, Robert J.; Tittel, Frank K.

2018-03-01

The thermal effects of an interband cascade laser (ICL) based mid-infrared methane (CH4) sensor that uses long-path absorption spectroscopy were studied. The sensor performance in the laboratory at a constant temperature of ∼25 °C was measured for 5 h and its Allan deviation was ∼2 ppbv with a 1 s averaging time. A LabVIEW-based simulation program was developed to study thermal effects on infrared absorption and a temperature compensation technique was developed to minimize these effects. An environmental test chamber was employed to investigate the thermal effects that occur in the sensor system with variation of the test chamber temperature between 10 and 30 °C. The thermal response of the sensor in a laboratory setting was observed using a 2.1 ppm CH4 standard gas sample. Indoor/outdoor CH4 measurements were conducted to evaluate the sensor performance within a wide atmospheric temperature range.

Thermal effects of an ICL-based mid-infrared CH 4 sensor within a wide atmospheric temperature range

DOE PAGES

Ye, Weilin; Zheng, Chuantao; Sanchez, Nancy P.; ...

2018-01-31

Here, thermal effects of an interband cascade laser (ICL) based mid-infrared methane (CH 4) sensor that uses long-path absorption spectroscopy were studied. The sensor performance in the laboratory at a constant temperature of ~ 25°C was measured for 5 hours and its Allan deviation was ~ 2 ppbv with a 1 s averaging time. A LabVIEW-based simulation program was developed to study thermal effects on infrared absorption and a temperature compensation technique was developed to control such effects. An environmental test chamber was employed to investigate thermal effects that occur in the sensor system with variation of the test chambermore » temperature between 10 and 30°C. The thermal response of the sensor in a laboratory setting was observed using a 2.1 ppm CH 4 standard gas sample. indoor/outdoor CH 4 measurements were conducted to evaluate the sensor performance within a wide atmospheric temperature range.« less

Poloidal asymmetries in edge transport barriersa)

NASA Astrophysics Data System (ADS)

Churchill, R. M.; Theiler, C.; Lipschultz, B.; Hutchinson, I. H.; Reinke, M. L.; Whyte, D.; Hughes, J. W.; Catto, P.; Landreman, M.; Ernst, D.; Chang, C. S.; Hager, R.; Hubbard, A.; Ennever, P.; Walk, J. R.

2015-05-01

Measurements of impurities in Alcator C-Mod indicate that in the pedestal region, significant poloidal asymmetries can exist in the impurity density, ion temperature, and main ion density. In light of the observation that ion temperature and electrostatic potential are not constant on a flux surface [Theiler et al., Nucl. Fusion 54, 083017 (2014)], a technique based on total pressure conservation to align profiles measured at separate poloidal locations is presented and applied. Gyrokinetic neoclassical simulations with XGCa support the observed large poloidal variations in ion temperature and density, and that the total pressure is approximately constant on a flux surface. With the updated alignment technique, the observed in-out asymmetry in impurity density is reduced from previous publishing [Churchill et al., Nucl. Fusion 53, 122002 (2013)], but remains substantial ( n z , H / n z , L ˜ 6 ). Candidate asymmetry drivers are explored, showing that neither non-uniform impurity sources nor localized fluctuation-driven transport are able to explain satisfactorily the impurity density asymmetry. Since impurity density asymmetries are only present in plasmas with strong electron density gradients, and radial transport timescales become comparable to parallel transport timescales in the pedestal region, it is suggested that global transport effects relating to the strong electron density gradients in the pedestal are the main driver for the pedestal in-out impurity density asymmetry.

Validation of DRAGON4/DONJON4 simulation methodology for a typical MNSR by calculating reactivity feedback coefficient and neutron flux

NASA Astrophysics Data System (ADS)

Al Zain, Jamal; El Hajjaji, O.; El Bardouni, T.; Boukhal, H.; Jaï, Otman

2018-06-01

The MNSR is a pool type research reactor, which is difficult to model because of the importance of neutron leakage. The aim of this study is to evaluate a 2-D transport model for the reactor compatible with the latest release of the DRAGON code and 3-D diffusion of the DONJON code. DRAGON code is then used to generate the group macroscopic cross sections needed for full core diffusion calculations. The diffusion DONJON code, is then used to compute the effective multiplication factor (keff), the feedback reactivity coefficients and neutron flux which account for variation in fuel and moderator temperatures as well as the void coefficient have been calculated using the DRAGON and DONJON codes for the MNSR research reactor. The cross sections of all the reactor components at different temperatures were generated using the DRAGON code. These group constants were used then in the DONJON code to calculate the multiplication factor and the neutron spectrum at different water and fuel temperatures using 69 energy groups. Only one parameter was changed where all other parameters were kept constant. Finally, Good agreements between the calculated and measured have been obtained for every of the feedback reactivity coefficients and neutron flux.

Preparation and Electrical Properties of La0.9Sr0.1TiO3+δ

PubMed Central

Li, Wenzhi; Ma, Zhuang; Gao, Lihong; Wang, Fuchi

2015-01-01

La1−xSrxTiO3+δ (LST) has been studied in many fields, especially in the field of microelectronics due to its excellent electrical performance. Our previous theoretical simulated work has suggested that LST has good dielectric properties, but there are rare reports about this, especially experimental reports. In this paper, LST was prepared using a solid-state reaction method. The X-rays diffraction (XRD), scanning electron microscope (SEM), broadband dielectric spectroscopy, impedance spectroscopy and photoconductive measurement were used to characterize the sample. The results show that the values of dielectric parameters (the relative dielectric constant εr and dielectric loss tanδ), dependent on temperature, are stable under 350 °C and the value of the relative dielectric constant and dielectric loss are about 52–88 and 6.5 × 10−3, respectively. Its value of conductivity increases with rise in temperature, which suggests its negative temperature coefficient of the resistance. In addition, the band gap of LST is about 3.39 eV, so it belongs to a kind of wide-band-gap semiconductor materials. All these indicate that LST has anti-interference ability and good dielectric properties. It could have potential applications as an electronic material. PMID:28787995

Simulated oil release from oil-contaminated marine sediment in the Bohai Sea, China.

PubMed

Yuan, Lingling; Han, Longxi; Bo, Wenjie; Chen, Hua; Gao, Wenshen; Chen, Bo

2017-05-15

There is a high degree of heavy oil partitioning into marine sediments when an oil spill occurs. Contaminated sediment, as an endogenous pollution source, can re-pollute overlying water slowly. In this study, a static oil release process and its effects in marine sediment was investigated through a series of experiments with reproductive heavy oil-contaminated marine sediment. The oil release process was accurately simulated with a Lagergren first-order equation and reached equilibration after 48h. The fitted curve for equilibrium concentration (C 0 ) and first-order rate constant (k 1 ) for sediment pollution levels exhibited a first-order log relationship. The instantaneous release rate (dC t dt) was also calculated. The C 0 increased with increases in temperature and dissolved organic matter (DOM), and decreasing salinity. The k 1 increased with temperature, but was not affected by DOM and salinity. These results can be used to better understand the fate of heavy oil in contaminated sediments of the Bohai Sea. Copyright © 2017. Published by Elsevier Ltd.

A variable capacitance based modeling and power capability predicting method for ultracapacitor

NASA Astrophysics Data System (ADS)

Liu, Chang; Wang, Yujie; Chen, Zonghai; Ling, Qiang

2018-01-01

Methods of accurate modeling and power capability predicting for ultracapacitors are of great significance in management and application of lithium-ion battery/ultracapacitor hybrid energy storage system. To overcome the simulation error coming from constant capacitance model, an improved ultracapacitor model based on variable capacitance is proposed, where the main capacitance varies with voltage according to a piecewise linear function. A novel state-of-charge calculation approach is developed accordingly. After that, a multi-constraint power capability prediction is developed for ultracapacitor, in which a Kalman-filter-based state observer is designed for tracking ultracapacitor's real-time behavior. Finally, experimental results verify the proposed methods. The accuracy of the proposed model is verified by terminal voltage simulating results under different temperatures, and the effectiveness of the designed observer is proved by various test conditions. Additionally, the power capability prediction results of different time scales and temperatures are compared, to study their effects on ultracapacitor's power capability.

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids

NASA Astrophysics Data System (ADS)

Cheng, Bingqing; Ceriotti, Michele

2018-02-01

The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial, so the potential energy of a system is often used as a proxy. In this paper, we use a combination of thermodynamic integration methods to accurately evaluate the Gibbs free energies associated with defects in crystals, including the vacancy formation energy in bcc iron, and the stacking fault energy in fcc nickel, iron, and cobalt. We quantify the importance of entropic and anharmonic effects in determining the free energies of defects at high temperatures, and show that the potential energy approximation as well as the harmonic approximation may produce inaccurate or even qualitatively wrong results. Our calculations manifest the necessity to employ accurate free energy methods such as thermodynamic integration to estimate the stability of crystallographic defects at high temperatures.

Phase diagram of Ag-Pd bimetallic nanoclusters by molecular dynamics simulations: solid-to-liquid transition and size-dependent behavior.

PubMed

Kim, Da Hye; Kim, Hyun You; Ryu, Ji Hoon; Lee, Hyuck Mo

2009-07-07

This report on the solid-to-liquid transition region of an Ag-Pd bimetallic nanocluster is based on a constant energy microcanonical ensemble molecular dynamics simulation combined with a collision method. By varying the size and composition of an Ag-Pd bimetallic cluster, we obtained a complete solid-solution type of binary phase diagram of the Ag-Pd system. Irrespective of the size and composition of the cluster, the melting temperature of Ag-Pd bimetallic clusters is lower than that of the bulk state and rises as the cluster size and the Pd composition increase. Additionally, the slope of the phase boundaries (even though not exactly linear) is lowered when the cluster size is reduced on account of the complex relations of the surface tension, the bulk melting temperature, and the heat of fusion. The melting of the cluster initially starts at the surface layer. The initiation and propagation of a five-fold icosahedron symmetry is related to the sequential melting of the cluster.

Effect of simulated transport stress on the rat small intestine: A morphological and gene expression study.

PubMed

Wan, Changrong; Yin, Peng; Xu, Xiaolong; Liu, Mingjiang; He, Shasha; Song, Shixiu; Liu, Fenghua; Xu, Jianqin

2014-04-01

The present study investigated the effects of simulated transport stress on morphology and gene expression in the small intestine of laboratory rats. Sprague Dawley rats were subjected to 35°C and 0.1×g on a constant temperature shaker for physiological, biochemical, morphological and microarray analysis before and after treatment. The treatment induced obvious stress responses with significant decreases in body weight (P<0.01), increases in rectal temperature, serum corticosterone (CORT), serum glucose (GLU), creatine kinase (CK) and lactate dehydrogenase (LDH) levels (P<0.01), as well as expression of Hsp27/70/90 mRNA (P<0.05; P<0.01). The rat jejunum was severely damaged and apoptotic after mimicking transport stress, which may mainly be related to cell death, oxidation reduction and hormone imbalance determined by microarray analysis. The bioinformatics analysis from the present study would provide insight into the potential mechanisms underlying transport stress-induced injury in the rat small intestine. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

Novascone, Stephen Rhead; Peterson, John William

Abstract This report documents the progress of simulating pore migration in ceramic (UO 2 and mixed oxide or MOX) fuel using BISON. The porosity field is treated as a function of space and time whose evolution is governed by a custom convection-diffusion-reaction equation (described here) which is coupled to the heat transfer equation via the temperature field. The porosity is initialized to a constant value at every point in the domain, and as the temperature (and its gradient) are increased by application of a heat source, the pores move up the thermal gradient and accumulate at the center of themore » fuel in a time-frame that is consistent with observations from experiments. There is an inverse dependence of the fuel’s thermal conductivity on porosity (increasing porosity decreases thermal conductivity, and vice-versa) which is also accounted for, allowing the porosity equation to couple back into the heat transfer equation. Results from an example simulation are shown to demonstrate the new capability.« less

Electron and lattice dynamics of transition metal thin films observed by ultrafast electron diffraction and transient optical measurements.

PubMed

Nakamura, A; Shimojima, T; Nakano, M; Iwasa, Y; Ishizaka, K

2016-11-01

We report the ultrafast dynamics of electrons and lattice in transition metal thin films (Au, Cu, and Mo) investigated by a combination of ultrafast electron diffraction (UED) and pump-probe optical methods. For a single-crystalline Au thin film, we observe the suppression of the diffraction intensity occuring in 10 ps, which direcly reflects the lattice thermalization via the electron-phonon interaction. By using the two-temperature model, the electron-phonon coupling constant ( g ) and the electron and lattice temperatures ( T e , T l ) are evaluated from UED, with which we simulate the transient optical transmittance. The simulation well agrees with the experimentally obtained transmittance data, except for the slight deviations at the initial photoexcitation and the relaxed quasi-equilibrium state. We also present the results similarly obtained for polycrystalline Au, Cu, and Mo thin films and demonstrate the electron and lattice dynamics occurring in metals with different electron-phonon coupling strengths.

Prediction of Material Properties of Nanostructured Polymer Composites Using Atomistic Simulations

NASA Technical Reports Server (NTRS)

Hinkley, J.A.; Clancy, T.C.; Frankland, S.J.V.

2009-01-01

Atomistic models of epoxy polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. Atomistic models of both bulk polymer and carbon nanotube polymer composites were built. For the bulk models, the effect of moisture content and temperature on the resulting elastic constants was calculated. A relatively consistent decrease in modulus was seen with increasing temperature. The dependence of modulus on moisture content was less consistent. This behavior was seen for two different epoxy systems, one containing a difunctional epoxy molecule and the other a tetrafunctional epoxy molecule. Both epoxy structures were crosslinked with diamine curing agents. Multifunctional properties were calculated with the nanocomposite models. Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between the carbon nanotube and the surrounding epoxy matrix. These estimated values were used in a multiscale model in order to predict the thermal conductivity of a nanocomposite as a function of the nanometer scaled molecular structure.

Cooling Atomic Gases With Disorder

DOE PAGES

Paiva, Thereza; Khatami, Ehsan; Yang, Shuxiang; ...

2015-12-10

Cold atomic gases have proven capable of emulating a number of fundamental condensed matter phenomena including Bose-Einstein condensation, the Mott transition, Fulde-Ferrell-Larkin-Ovchinnikov pairing, and the quantum Hall effect. Cooling to a low enough temperature to explore magnetism and exotic superconductivity in lattices of fermionic atoms remains a challenge. Here in this paper, we propose a method to produce a low temperature gas by preparing it in a disordered potential and following a constant entropy trajectory to deliver the gas into a nondisordered state which exhibits these incompletely understood phases. We show, using quantum Monte Carlo simulations, that we can approachmore » the Néel temperature of the three-dimensional Hubbard model for experimentally achievable parameters. Recent experimental estimates suggest the randomness required lies in a regime where atom transport and equilibration are still robust.« less

Numerical simulation of nanofluids based on power-law fluids with flow and heat transfer

NASA Astrophysics Data System (ADS)

Li, Lin; Jiang, Yongyue; Chen, Aixin

2017-04-01

In this paper, we investigate the heat transfer of nanofluids based on power-law fluids and movement of nanoparticles with the effect of thermophoresis in a rotating circular groove. The velocity of circular groove rotating is a constant and the temperature on the wall is kept to be zero all the time which is different from the temperature of nanofluids in the initial time. The effects of thermophoresis and Brownian diffusion are considered in temperature and concentration equations, and it is assumed that the thermal conductivity of nanofluids is a function of concentration of nanoparticles. Based on numerical results, it can be found that nanofluids improve the process of heat transfer than base fluids in a rotating circular groove. The enhancement of heat transfer increases as the power law index of base fluids decreases.

Rotary engine performance computer program (RCEMAP and RCEMAPPC): User's guide

NASA Technical Reports Server (NTRS)

Bartrand, Timothy A.; Willis, Edward A.

1993-01-01

This report is a user's guide for a computer code that simulates the performance of several rotary combustion engine configurations. It is intended to assist prospective users in getting started with RCEMAP and/or RCEMAPPC. RCEMAP (Rotary Combustion Engine performance MAP generating code) is the mainframe version, while RCEMAPPC is a simplified subset designed for the personal computer, or PC, environment. Both versions are based on an open, zero-dimensional combustion system model for the prediction of instantaneous pressures, temperature, chemical composition and other in-chamber thermodynamic properties. Both versions predict overall engine performance and thermal characteristics, including bmep, bsfc, exhaust gas temperature, average material temperatures, and turbocharger operating conditions. Required inputs include engine geometry, materials, constants for use in the combustion heat release model, and turbomachinery maps. Illustrative examples and sample input files for both versions are included.

Oxygen Diffusion and Reaction Kinetics in Continuous Fiber Ceramic Matrix Composites

NASA Technical Reports Server (NTRS)

Halbig, Michael C.; Eckel, Andrew J.; Cawley, James D.

1999-01-01

Previous stressed oxidation tests of C/SiC composites at elevated temperatures (350 C to 1500 C) and sustained stresses (69 MPa and 172 MPa) have led to the development of a finite difference cracked matrix model. The times to failure in the samples suggest oxidation occurred in two kinetic regimes defined by the rate controlling mechanisms (i.e. diffusion controlled and reaction controlled kinetics). Microstructural analysis revealed preferential oxidation along as-fabricated, matrix microcracks and also suggested two regimes of oxidation kinetics dependent on the oxidation temperature. Based on experimental results, observation, and theory, a finite difference model was developed. The model simulates the diffusion of oxygen into a matrix crack bridged by carbon fibers. The model facilitates the study of the relative importance of temperature, the reaction rate constant, and the diffusion coefficient on the overall oxidation kinetics.

Face-centred cubic to body-centred cubic phase transformation under [1 0 0] tensile loading

NASA Astrophysics Data System (ADS)

Xie, Hongxian; Yu, Jiayun; Yu, Tao; Yin, Fuxing

2018-06-01

Molecular dynamics simulation was used to verify a speculation of the existence of a certain face-centred cubic (FCC) to body-centred cubic (BCC) phase transformation pathway. Four FCC metals, Ni, Cu, Au and Ag, were stretched along the [1 0 0] direction at various strain rates and temperatures. Under high strain rate and low temperature, and beyond the elastic limit, the bifurcation of the FCC phase occurred with sudden contraction along one lateral direction and expansion along the other lateral direction. When the lattice constant along the expansion direction converged with that of the stretched direction, the FCC phase transformed into an unstressed BCC phase. By reducing the strain rate or increasing the temperature, dislocation or 'momentum-induced melting' mechanisms began to control the plastic deformation of the FCC metals, respectively.

Modeling and simulation of the deposition/relaxation processes of polycrystalline diatomic structures of metallic nitride films

NASA Astrophysics Data System (ADS)

García, M. F.; Restrepo-Parra, E.; Riaño-Rojas, J. C.

2015-05-01

This work develops a model that mimics the growth of diatomic, polycrystalline thin films by artificially splitting the growth into deposition and relaxation processes including two stages: (1) a grain-based stochastic method (grains orientation randomly chosen) is considered and by means of the Kinetic Monte Carlo method employing a non-standard version, known as Constant Time Stepping, the deposition is simulated. The adsorption of adatoms is accepted or rejected depending on the neighborhood conditions; furthermore, the desorption process is not included in the simulation and (2) the Monte Carlo method combined with the metropolis algorithm is used to simulate the diffusion. The model was developed by accounting for parameters that determine the morphology of the film, such as the growth temperature, the interacting atomic species, the binding energy and the material crystal structure. The modeled samples exhibited an FCC structure with grain formation with orientations in the family planes of < 111 >, < 200 > and < 220 >. The grain size and film roughness were analyzed. By construction, the grain size decreased, and the roughness increased, as the growth temperature increased. Although, during the growth process of real materials, the deposition and relaxation occurs simultaneously, this method may perhaps be valid to build realistic polycrystalline samples.

Simulating and explaining passive air sampling rates for semi-volatile compounds on polyurethane foam passive samplers

PubMed Central

Petrich, Nicholas T.; Spak, Scott N.; Carmichael, Gregory R.; Hu, Dingfei; Martinez, Andres; Hornbuckle, Keri C.

2013-01-01

Passive air samplers (PAS) including polyurethane foam (PUF) are widely deployed as an inexpensive and practical way to sample semi-volatile pollutants. However, concentration estimates from PAS rely on constant empirical mass transfer rates, which add unquantified uncertainties to concentrations. Here we present a method for modeling hourly sampling rates for semi-volatile compounds from hourly meteorology using first-principle chemistry, physics, and fluid dynamics, calibrated from depuration experiments. This approach quantifies and explains observed effects of meteorology on variability in compound-specific sampling rates and analyte concentrations; simulates nonlinear PUF uptake; and recovers synthetic hourly concentrations at a reference temperature. Sampling rates are evaluated for polychlorinated biphenyl congeners at a network of Harner model samplers in Chicago, Illinois during 2008, finding simulated average sampling rates within analytical uncertainty of those determined from loss of depuration compounds, and confirming quasi-linear uptake. Results indicate hourly, daily and interannual variability in sampling rates, sensitivity to temporal resolution in meteorology, and predictable volatility-based relationships between congeners. We quantify importance of each simulated process to sampling rates and mass transfer and assess uncertainty contributed by advection, molecular diffusion, volatilization, and flow regime within the PAS, finding PAS chamber temperature contributes the greatest variability to total process uncertainty (7.3%). PMID:23837599

Equilibrium, kinetic, and reactive transport models for plutonium

NASA Astrophysics Data System (ADS)

Schwantes, Jon Michael

Equilibrium, kinetic, and reactive transport models for plutonium (Pu) have been developed to help meet environmental concerns posed by past war-related and present and future peacetime nuclear technologies. A thorough review of the literature identified several hurdles that needed to be overcome in order to develop capable predictive tools for Pu. These hurdles include: (1) missing or ill-defined chemical equilibrium and kinetic constants for environmentally important Pu species; (2) no adequate conceptual model describing the formation of Pu oxy/hydroxide colloids and solids; and (3) an inability of two-phase reactive transport models to adequately simulate Pu behavior in the presence of colloids. A computer program called INVRS K was developed that integrates the geochemical modeling software of PHREEQC with a nonlinear regression routine. This program provides a tool for estimating equilibrium and kinetic constants from experimental data. INVRS K was used to regress on binding constants for Pu sorbing onto various mineral and humic surfaces. These constants enhance the thermodynamic database for Pu and improve the capability of current predictive tools. Time and temperature studies of the Pu intrinsic colloid were also conducted and results of these studies were presented here. Formation constants for the fresh and aged Pu intrinsic colloid were regressed upon using INVRS K. From these results, it was possible to develop a cohesive diagenetic model that describes the formation of Pu oxy/hydroxide colloids and solids. This model provides for the first time a means of deciphering historically unexplained observations with respect to the Pu intrinsic colloid, as well as a basis for simulating the behavior within systems containing these solids. Discussion of the development and application of reactive transport models is also presented and includes: (1) the general application of a 1-D in flow, three-phase (i.e., dissolved, solid, and colloidal), reactive transport model; (2) a simulation of the effects of dissolution of PuO2 solid and radiolysis on the behavior of Pu diffusing out of a confined pore space; and (3) application of a steady-state three phase reactive transport model to groundwater at the Nevada Test Site.

Modeling hot spring chemistries with applications to martian silica formation

NASA Astrophysics Data System (ADS)

Marion, G. M.; Catling, D. C.; Crowley, J. K.; Kargel, J. S.

2011-04-01

Many recent studies have implicated hydrothermal systems as the origin of martian minerals across a wide range of martian sites. Particular support for hydrothermal systems include silica (SiO 2) deposits, in some cases >90% silica, in the Gusev Crater region, especially in the Columbia Hills and at Home Plate. We have developed a model called CHEMCHAU that can be used up to 100 °C to simulate hot springs associated with hydrothermal systems. The model was partially derived from FREZCHEM, which is a colder temperature model parameterized for broad ranges of temperature (<-70 to 25 °C), pressure (1-1000 bars), and chemical composition. We demonstrate the validity of Pitzer parameters, volumetric parameters, and equilibrium constants in the CHEMCHAU model for the Na-K-Mg-Ca-H-Cl-ClO 4-SO 4-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system up to 100 °C and apply the model to hot springs and silica deposits. A theoretical simulation of silica and calcite equilibrium shows how calcite is least soluble with high pH and high temperatures, while silica behaves oppositely. Such influences imply that differences in temperature and pH on Mars could lead to very distinct mineral assemblages. Using measured solution chemistries of Yellowstone hot springs and Icelandic hot springs, we simulate salts formed during the evaporation of two low pH cases (high and low temperatures) and a high temperature, alkaline (high pH) sodic water. Simulation of an acid-sulfate case leads to precipitation of Fe and Al minerals along with silica. Consistency with martian mineral assemblages suggests that hot, acidic sulfate solutions are plausibility progenitors of minerals in the past on Mars. In the alkaline pH (8.45) simulation, formation of silica at high temperatures (355 K) led to precipitation of anhydrous minerals (CaSO 4, Na 2SO 4) that was also the case for the high temperature (353 K) low pH case where anhydrous minerals (NaCl, CaSO 4) also precipitated. Thus we predict that secondary minerals associated with massive silica deposits are plausible indicators on Mars of precipitation environments and aqueous chemistry. Theoretical model calculations are in reasonable agreement with independent experimental silica concentrations, which strengthens the validity of the new CHEMCHAU model.