condensed phase ab: Topics by Science.gov

Sample records for condensed phase ab

Orthogonality Catastrophe as a prerequisite for the irreversible decay of the global relative phase of a two-component Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Birman, Joseph L.; Kuklov, A. B.

2001-05-01

The concept of the orthogonality catastrophe (OC), which has been introduced previously for one component condensate ( A.B. Kuklov, J.L. Birman, PRA 63), 013609 (2001), is applied to the two-component condensate. The evolution of the global relative phase, which is created by the rf-pulse, is studied under the condition of no exchange of bosons between the components after the pulse. It is shown that the normal component does not induce the OC. Instead, it produces a reversible thermal dephasing, which competes with the quantum phase diffusion (QPD) effect (E.M.Wright, et al, PRL 77), 2158(1996). The thermal dephasing results from the thermal ensemble averaging, and the corresponding dephasing rate is controlled by the two-body interaction and temperature as well as by the closeness to the intrinsic su(2) symmetry, so that no dephasing exists in the case of the exact symmetry (A.B. Kuklov, J.L. Birman, PRL 85), 5488 (2000). The reversible nature of the thermal dephasing as well as of the QPD can be revealed in the atomic echo effect. The role of external noise in erasing the phase memory is discussed as well.
Transferability of polarizable models for ion-water electrostatic interaction

NASA Astrophysics Data System (ADS)

Masia, Marco

2009-06-01

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li+- water and Cl--water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion-water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.
Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: Ab Initio Molecular Dynamics in the Isobaric-Isothermal Ensemble

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; Santra, Biswajit; Distasio, Robert A., Jr.; Wu, Xifan; Car, Roberto

Hybrid functionals are known to alleviate the self-interaction error in density functional theory (DFT) and provide a more accurate description of the electronic structure of molecules and materials. However, hybrid DFT in the condensed-phase has a prohibitively high associated computational cost which limits their applicability to large systems of interest. In this work, we present a general-purpose order(N) implementation of hybrid DFT in the condensed-phase using Maximally localized Wannier function; this implementation is optimized for massively parallel computing architectures. This algorithm is used to perform large-scale ab initio molecular dynamics simulations of liquid water, ice, and aqueous ionic solutions. We have performed simulations in the isothermal-isobaric ensemble to quantify the effects of exact exchange on the equilibrium density properties of water at different thermodynamic conditions. We find that the anomalous density difference between ice I h and liquid water at ambient conditions as well as the enthalpy differences between ice I h, II, and III phases at the experimental triple point (238 K and 20 Kbar) are significantly improved using hybrid DFT over previous estimates using the lower rungs of DFT This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.
Structures and vibrational spectra of pinacol.. 1. Infrared and matrix infrared spectra of monomeric pinacol. Ab initio calculations on conformers and vibrational frequencies

NASA Astrophysics Data System (ADS)

Dahlqvist, Martti; Hotokka, Matti; Räsänen, Markku

1998-04-01

The infrared spectra of monomeric pinacol molecules (2,3-dimethyl-2,3-butanediol; (CH 3) 2C(OH)C(OH)(CH 3) 2) have been recorded in the gas phase and dilute nonpolar solutions, and in an argon matrix. The vibrational data are consistent with the intramolecularly hydrogen-bonded G-type (gauche with respect to the central C-C bond) conformers and there is no evidence for the T-type (trans with respect to the central C-C bond) conformers, which have been observed in the condensed phases. This was confirmed by studying the infrared region 835-815 cm -1, which was found to be the most indicative to show spectral changes within the type of the conformers. In this region the band of the T-type conformers (assigned to the hybridized asymmetric vibration of the central CC and CO stretching modes) disappears when going from the condensed phases to phases, where pinacol molecules are monomeric. Ab initio HF/6-311G** (MP2/6-311G**) calculations support the experimental findings; the calculated relative energies for the tGg', gGg', g'Gg', tTt, and gTg' conformers are 0.0 (0.0), 3.4 (3.4), 5.1 (5.9), 7.9 (11.3), and 12.0 (14.0) kJ mol -1, respectively. Consequently, only the G-type conformers are sufficiently populated to give rise to observable spectral lines. Both experimental findings and theoretical calculations demonstrated that the bands in the argon matrix spectrum of pinacol are due to the most stable tGg' conformer. Although the ab initio calculations predict that also the gGg' and g'Gg' conformers are present in the gas phase and in dilute nonpolar solutions their existence could not be confirmed experimentally. Hence, we conclude that the conformation sensitive bands may coincide in the spectra. The HF/6-311G** ab initio calculations for vibrational frequencies of pinacol are consistent with this conclusion, suggesting only small differences between the wavenumbers of the G-type conformers. Pinacol does not show infrared-induced photorotamerization in the low-temperature argon matrix. This is due to the high energy barrier to internal rotation around the central C-C bond as demonstrated by ab initio calculations. Assignments of the vibrational bands were made with the aid of computer animations of the ab initio calculated harmonic vibrations, common group frequencies, and analogy conclusions from related compounds. The deuterium derivatives [(CD 3) 2C(OH)C(OH)(CD 3) 2 and (CH 3) 2C(OD)C(OD)(CH 3) 2] of pinacol were also utilized even though their spectra were recorded only in the condensed phases.
Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

John, Christopher; Spura, Thomas; Habershon, Scott; Kühne, Thomas D.

2016-04-01

We present a simple and accurate computational method which facilitates ab initio path-integral molecular dynamics simulations, where the quantum-mechanical nature of the nuclei is explicitly taken into account, at essentially no additional computational cost in comparison to the corresponding calculation using classical nuclei. The predictive power of the proposed quantum ring-polymer contraction method is demonstrated by computing various static and dynamic properties of liquid water at ambient conditions using density functional theory. This development will enable routine inclusion of nuclear quantum effects in ab initio molecular dynamics simulations of condensed-phase systems.
Multiscale Reactive Molecular Dynamics

DTIC Science & Technology

2012-08-15

biology cannot be described without considering electronic and nuclear-level dynamics and their coupling to slower, cooperative motions of the system ...coupling to slower, cooperative motions of the system . These inherently multiscale problems require computationally efficient and accurate methods to...condensed phase systems with computational efficiency orders of magnitudes greater than currently possible with ab initio simulation methods, thus
Quantum mechanical force fields for condensed phase molecular simulations

NASA Astrophysics Data System (ADS)

Giese, Timothy J.; York, Darrin M.

2017-09-01

Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.
Topological Quantum Phase Transitions in Two-Dimensional Hexagonal Lattice Bilayers

NASA Astrophysics Data System (ADS)

Zhai, Xuechao; Jin, Guojun

2013-09-01

Since the successful fabrication of graphene, two-dimensional hexagonal lattice structures have become a research hotspot in condensed matter physics. In this short review, we theoretically focus on discussing the possible realization of a topological insulator (TI) phase in systems of graphene bilayer (GBL) and boron nitride bilayer (BNBL), whose band structures can be experimentally modulated by an interlayer bias voltage. Under the bias, a band gap can be opened in AB-stacked GBL but is still closed in AA-stacked GBL and significantly reduced in AA- or AB-stacked BNBL. In the presence of spin-orbit couplings (SOCs), further demonstrations indicate whether the topological quantum phase transition can be realized strongly depends on the stacking orders and symmetries of structures. It is observed that a bulk band gap can be first closed and then reopened when the Rashba SOC increases for gated AB-stacked GBL or when the intrinsic SOC increases for gated AA-stacked BNBL. This gives a distinct signal for a topological quantum phase transition, which is further characterized by a jump of the ℤ2 topological invariant. At fixed SOCs, the TI phase can be well switched by the interlayer bias and the phase boundaries are precisely determined. For AA-stacked GBL and AB-stacked BNBL, no strong TI phase exists, regardless of the strength of the intrinsic or Rashba SOCs. At last, a brief overview is given on other two-dimensional hexagonal materials including silicene and molybdenum disulfide bilayers.
Ab initio quantum chemistry: methodology and applications.

PubMed

Friesner, Richard A

2005-05-10

This Perspective provides an overview of state-of-the-art ab initio quantum chemical methodology and applications. The methods that are discussed include coupled cluster theory, localized second-order Moller-Plesset perturbation theory, multireference perturbation approaches, and density functional theory. The accuracy of each approach for key chemical properties is summarized, and the computational performance is analyzed, emphasizing significant advances in algorithms and implementation over the past decade. Incorporation of a condensed-phase environment by means of mixed quantum mechanical/molecular mechanics or self-consistent reaction field techniques, is presented. A wide range of illustrative applications, focusing on materials science and biology, are discussed briefly.
Thermodynamic integration based on classical atomistic simulations to determine the Gibbs energy of condensed phases: Calculation of the aluminum-zirconium system

NASA Astrophysics Data System (ADS)

Harvey, J.-P.; Gheribi, A. E.; Chartrand, P.

2012-12-01

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive energies of the studied condensed phases of the Al-Zr system (the liquid phase, the fcc solid solution, and various orthorhombic stoichiometric compounds) are calculated using the modified embedded atom model (MEAM) in the second-nearest-neighbor formalism (2NN). The Al-Zr MEAM-2NN potential is parameterized in this work using ab initio and experimental data found in the literature for the AlZr3-L12 structure, while its predictive ability is confirmed for several other solid structures and for the liquid phase. The thermodynamic integration (TI) method is implemented in a general MC algorithm in order to evaluate the absolute Gibbs energy of the liquid and the fcc solutions. The entropy of mixing calculated from the TI method, combined to the enthalpy of mixing and the heat capacity data generated from MD/MC simulations performed in the isobaric-isothermal/canonical (NPT/NVT) ensembles are used to parameterize the Gibbs energy function of all the condensed phases in the Al-rich side of the Al-Zr system in a CALculation of PHAse Diagrams (CALPHAD) approach. The modified quasichemical model in the pair approximation (MQMPA) and the cluster variation method (CVM) in the tetrahedron approximation are used to define the Gibbs energy of the liquid and the fcc solid solution respectively for their entire range of composition. Thermodynamic and structural data generated from our MD/MC simulations are used as input data to parameterize these thermodynamic models. A detailed analysis of the validity and transferability of the Al-Zr MEAM-2NN potential is presented throughout our work by comparing the predicted properties obtained from this formalism with available ab initio and experimental data for both liquid and solid phases.
New Equation of State Models for Hydrodynamic Applications

NASA Astrophysics Data System (ADS)

Young, David A.; Barbee, Troy W., III; Rogers, Forrest J.

1997-07-01

Accurate models of the equation of state of matter at high pressures and temperatures are increasingly required for hydrodynamic simulations. We have developed two new approaches to accurate EOS modeling: 1) ab initio phonons from electron band structure theory for condensed matter and 2) the ACTEX dense plasma model for ultrahigh pressure shocks. We have studied the diamond and high pressure phases of carbon with the ab initio model and find good agreement between theory and experiment for shock Hugoniots, isotherms, and isobars. The theory also predicts a comprehensive phase diagram for carbon. For ultrahigh pressure shock states, we have studied the comparison of ACTEX theory with experiments for deuterium, beryllium, polystyrene, water, aluminum, and silicon dioxide. The agreement is good, showing that complex multispecies plasmas are treated adequately by the theory. These models will be useful in improving the numerical EOS tables used by hydrodynamic codes.
Can hexazine (N6) be stable?

NASA Astrophysics Data System (ADS)

Ha, Tae-Kyu; Cimiraglia, R.; Nguyen, Minh Tho

1981-10-01

Ab initio SCF and CI calculations are reported for n6 in D6h symmetry. The result confirms previous calculations that free N6 is not stable. The calculated (n → π*)1 transition energy at 391 nm is in agreement with λmax = 380 nm observed in absorption in the condensed phase. It is conjectured that N6 may be formed as a short-lived species in a matrix at low temperatures during photochemical reaction.
Synthesis of bifunctional molecules containing [12]aneN3 and coumarin moieties as effective DNA condensation agents and new non-viral gene vectors.

PubMed

Yue, Pan; Zhang, Ying; Guo, Zhi-Fo; Cao, Ao-Cheng; Lu, Zhong-Lin; Zhai, Yong-Gong

2015-04-21

A series of bifunctional molecules with different combinations of macrocyclic polyamine [12]aneN3 and coumarin moieties, 4a/b and 5a/b, were synthesized by a two-step copper(I)-mediated alkyne–azide click reactions between 1,3,5-tris(azidomethyl)benzene and Boc-protected N-propynyl-[12]aneN3/7-propynyloxycoumarins. Agarose gel electrophoresis experiments indicated that bifunctional molecules 4b and 5b effectively induced complete plasmid DNA condensation at concentrations up to 40 μM. It was found that the structural variation had a major impact on the condensation behavior of these compounds. The electrostatic interaction involving the [12]aneN3 moiety can be compensated by the binding contribution of the coumarin units during the DNA condensation process. These two types of interaction showed different effects on the reversibility of DNA condensation. Results from studies using dynamic laser scattering, atomic force microscopy, and EB replacement assay further supported the above conclusion. Cytotoxicity assays on bifunctional compounds 4a/b and 5a/b indicated their low cytotoxicity. Results from cellular uptake and cell transfection experiments proved that bifunctional compounds 4b and 5b successfully served as non-viral gene vectors. Furthermore, methyl substituents attached to the coumarin unit (4b and 5b) greatly enhanced their DNA condensation capability and gene transfection. These bifunctional molecules, with the advantages of lower cytotoxicity, good water solubility, and potential structural modification, will have great potential for the development of new non-viral gene delivery agents.
Characterization of ammonia borane for chemical propulsion applications

NASA Astrophysics Data System (ADS)

Weismiller, Michael

Ammonia borane (NH3BH3; AB), which has a hydrogen content of 19.6% by weight, has been studied recently as a potential means of hydrogen storage for use in fuel cell applications. Its gaseous decomposition products have a very low molecular weight, which makes AB attractive in a propulsion application, since specific impulse is inversely related to the molecular weight of the products. AB also contains boron, which is a fuel of interest for solid propellants because of its high energy density per unit volume. Although boron particles are difficult to ignite due to their passivation layer, the boron molecularly bound in AB may react more readily. The concept of fuel depots in low-earth orbit has been proposed for use in deep space exploration. These would require propellants that are easily storable for long periods of time. AB is a solid at standard temperature and pressure and would not suffer from mass loss due to boil-off like cryogenic hydrogen. The goal of this work is to evaluate AB as a viable fuel in chemical propulsion. Many studies have examined AB decomposition at slow heating rates, but in a propellant, AB will experience rapid heating. Since heating rate has been shown to affect the thermolysis pathways in energetic materials, AB thermolysis was studied at high heating rates using molecular dynamics simulations with a ReaxFF reactive force field and experimental studies with a confined rapid thermolysis set-up using time-of-flight mass spectrometry and FTIR absorption spectroscopy diagnostics. Experimental results showed the formation of NH3, H2NBH2, H2, and at later times, c-(N3B3H6) in the gas phase, while polymer formation was observed in the condensed phase. Molecular dynamics simulations provided an atomistic description of the reactions which likely form these compounds. Another subject which required investigation was the reaction of AB in oxidizing environments, as there were no previous studies in the literature. Oxygen bond descriptions were added to the ReaxFF force field and molecular dynamics simulations were performed to identify important species and reactions in the AB oxidation. Since the thermodynamic properties of many of these species were unknown, density functional theory (DFT) calculations were performed in the Jaguear 7.8 program using the B3LYP functional and 6-311G**++ basis set to calculate enthalpy and entropy of formation, as well as specific heat as a function of temperature. These results were used to create a gas-phase chemical kinetic mechanism for AB combustion. New elementary reactions (57) were combined with those found in the literature for ammonia and boron oxidation, to form a mechanism of 201 reversible reactions. Results from a simple homogenous, constant pressure and energy calculation are presented in this work. The results show that H2NBH2 can be dehydrogenated via radical attack when temperatures are too low to overcome the hydrogen elimination barrier and pressures are low enough to allow sufficient radicals to form. Molecular dynamics calculations require very high pressures to facilitate reactions over a short simulation time, and show the formation of heavy B/N/H/O molecules, such as HNBOH and H2NB(OH)2. On the other hand, the chemical kinetics calculations at 1 atm show that if the HNBO molecule is further oxidized, the products will likely fission with B-N bond cleavage. The final objective towards the research goal was to study how AB can be effectively integrated into a propulsion application. AB was added to a paraffin wax binder to form a heterogeneous solid fuel matrix. Opposed-flow burner experiments were performed where a flow of gaseous oxygen was impinged on the solid fuel surface and regression rates were measured. Regression rates were shown to increase with small additions of AB, but the condensed phase product build-up at higher AB concentrations limited the solid fuel regression. Solid fuel grains with various amounts of AB were manufactured and tested in a lab scale hybrid rocket engine, where performance parameters such as thrust, chamber pressure, specific impulse (Isp) and characteristic exhaust velocity (C*), were measured. AB addition was shown to increase I sp and C*, but large additions were shown to reduce the overall thrust due to the hindrance of the solid fuel regression.
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

PubMed

Isayev, Olexandr; Gorb, Leonid; Qasim, Mo; Leszczynski, Jerzy

2008-09-04

CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane or HNIW) is a high-energy nitramine explosive. To improve atomistic understanding of the thermal decomposition of CL-20 gas and solid phases, we performed a series of ab initio molecular dynamics simulations. We found that during unimolecular decomposition, unlike other nitramines (e.g., RDX, HMX), CL-20 has only one distinct initial reaction channelhomolysis of the N-NO2 bond. We did not observe any HONO elimination reaction during unimolecular decomposition, whereas the ring-breaking reaction was followed by NO 2 fission. Therefore, in spite of limited sampling, that provides a mostly qualitative picture, we proposed here a scheme of unimolecular decomposition of CL-20. The averaged product population over all trajectories was estimated at four HCN, two to four NO2, two to four NO, one CO, and one OH molecule per one CL-20 molecule. Our simulations provide a detailed description of the chemical processes in the initial stages of thermal decomposition of condensed CL-20, allowing elucidation of key features of such processes as composition of primary reaction products, reaction timing, and Arrhenius behavior of the system. The primary reactions leading to NO2, NO, N 2O, and N2 occur at very early stages. We also estimated potential activation barriers for the formation of NO2, which essentially determines overall decomposition kinetics and effective rate constants for NO2 and N2. The calculated solid-phase decomposition pathways correlate with available condensed-phase experimental data.
Two types of phase diagrams for two-species Bose-Einstein condensates and the combined effect of the parameters

NASA Astrophysics Data System (ADS)

Li, Z. B.; Liu, Y. M.; Yao, D. X.; Bao, C. G.

2017-07-01

Under the Thomas-Fermi approximation, an approach is proposed to solve the coupled Gross-Pitaevskii equations (CGP) for the two-species Bose-Einstein condensate analytically. The essence of this approach is to find out the building blocks to build the solution. By introducing the weighted strengths, relatively simpler analytical solutions have been obtained. A number of formulae have been deduced to relate the parameters when the system is experimentally tuned at various status. These formulae demonstrate the combined effect of the parameters, and are useful for the evaluation of their magnitudes. The whole parameter space is divided into zones, where each supports a specific phase. All the boundaries separating these zones have analytical expressions. Based on the division, the phase diagrams against any set of parameters can be plotted. In addition, by introducing a model for the asymmetric states, the total energies of the lowest symmetric and asymmetric states have been compared. Thereby, in which case the former will be replaced by the latter has been evaluated. The CGP can be written in a matrix form. For repulsive inter-species interaction V AB , when the parameters vary and cross over the singular point of the matrix, a specific state transition will happen and the total energy of the lowest symmetric state will increase remarkably. This provides an excellent opportunity for the lowest asymmetric state to emerge as the ground state. For attractive V AB , when the parameters tend to a singular point, the system will tend to collapse. The effects caused by the singular points have been particularly studied.
A "First Principles" Potential Energy Surface for Liquid Water from VRT Spectroscopy of Water Clusters

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

Goldman, N; Leforestier, C; Saykally, R J

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface. VRT(ASP-W)III is shown to not only be a model of high ''spectroscopic'' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared to those from ab initio Molecular Dynamics, other potentials of ''spectroscopic'' accuracy, and to experiment. The results herein represent the first time that a ''spectroscopic'' potential surface is able to correctly model condensed phase properties of water.
Exploring the free energy surface using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

2016-04-01

Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.
Efficacy of testicular sperm chromatin condensation assay using aniline blue-eosin staining in the IVF-ET cycle.

PubMed

Park, Yong-Seog; Kim, Myo Kyung; Lee, Sun-Hee; Cho, Jae Won; Song, In Ok; Seo, Ju Tae

2011-09-01

This study was performed to evaluate testicular sperm chromatin condensation using aniline blue-eosin (AB-E) staining and its effects on IVF-ET. Chromatin condensation was analyzed using AB-E staining in 27 cases of testicular sperm extraction. There were 19 cases of obstructive azoospermia (OA) and 8 cases of non-obstructive azoospermia (NOA) in IVF-ET. Mature sperm heads were stained red-pink whereas immature sperm heads were stained dark blue. The percentage of sperm chromatin condensation was calculated from the ratio of the number of red-pink sperm to the total number of sperm analyzed. The overall percentages of chromatin condensation in OA and NOA were 31.1±11.2% and 26.3±14.4%, respectively. The fertilization rate was significant higher in OA than NOA (p<0.05); however, the rates of good embryos and clinical pregnancy did not show statistical differences. In OA and NOA, statistical differences were not observed in the rate of chromatin condensation, fertilization, good embryos, and clinical pregnancy between the pregnant group and non-pregnant group. Chromatin condensation is less stable than OA and showed a low fertilization rate in NOA. While there were no significant differences in chromatin condensation results between NOA and OA, we propose that a pattern of decreased chromatin condensation in NOA is one of the factors of low fertilization results requiring further study.
Ab initio prediction of superdense tetragonal and monoclinic polymorphs of carbon

DOE PAGES

Li, Zhen -Zhen; Wang, Jian -Tao; Xu, Li -Fang; ...

2016-11-02

The design and synthesis of three-dimensional denser carbons are one of the hot issues in condensed matter physics because of their fascinating properties. Here we identify by ab initio calculations several tetragonal and monoclinic polymorphs of carbon that adopt the t32, t32*, m32, and m32* structures in P4¯2 1c, P4 32 12, P2 1/c, and C2 symmetry, respectively. These carbon polymorphs have large 32-atom unit cells in all-sp 3 bonding networks comprising five- and six-membered rings that are dynamically stable, as verified by a phonon mode analysis. Electronic band structure calculations show that they are insulators with band gaps inmore » the range of 5.19–5.41 eV, close to the calculated band gap of 5.34 eV for diamond. Remarkably, these carbon phases possess an extremely high atom number density exceeding that of diamond. Lastly, the present results establish different types of carbon phases and offer insights into their outstanding structural and electronic properties.« less

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

NASA Astrophysics Data System (ADS)

Powers, Anna; Scribano, Yohann; Lauvergnat, David; Mebe, Elsy; Benoit, David M.; Bačić, Zlatko

2018-04-01

We report a theoretical study of the frequency shift (redshift) of the stretching fundamental transition of an H2 molecule confined inside the small dodecahedral cage of the structure II clathrate hydrate and its dependence on the condensed-phase environment. In order to determine how much the hydrate water molecules beyond the confining small cage contribute to the vibrational frequency shift, quantum five-dimensional (5D) calculations of the coupled translation-rotation eigenstates are performed for H2 in the v =0 and v =1 vibrational states inside spherical clathrate hydrate domains of increasing radius and a growing number of water molecules, ranging from 20 for the isolated small cage to over 1900. In these calculations, both H2 and the water domains are treated as rigid. The 5D intermolecular potential energy surface (PES) of H2 inside a hydrate domain is assumed to be pairwise additive. The H2-H2O pair interaction, represented by the 5D (rigid monomer) PES that depends on the vibrational state of H2, v =0 or v =1 , is derived from the high-quality ab initio full-dimensional (9D) PES of the H2-H2O complex [P. Valiron et al., J. Chem. Phys. 129, 134306 (2008)]. The H2 vibrational frequency shift calculated for the largest clathrate domain considered, which mimics the condensed-phase environment, is about 10% larger in magnitude than that obtained by taking into account only the small cage. The calculated splittings of the translational fundamental of H2 change very little with the domain size, unlike the H2 j = 1 rotational splittings that decrease significantly as the domain size increases. The changes in both the vibrational frequency shift and the j = 1 rotational splitting due to the condensed-phase effects arise predominantly from the H2O molecules in the first three complete hydration shells around H2.
Instability of superfluid Fermi gases induced by a rotonlike density mode in optical lattices

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

Yunomae, Yoshihiro; Yamamoto, Daisuke; Danshita, Ippei

2009-12-15

We study the stability of superfluid Fermi gases in deep optical lattices in the BCS-Bose-Einstein condensation (BEC) crossover at zero temperature. Within the tight-binding attractive Hubbard model, we calculate the spectrum of the low-energy Anderson-Bogoliubov (AB) mode as well as the single-particle excitations in the presence of superfluid flow in order to determine the critical velocities. To obtain the spectrum of the AB mode, we calculate the density response function in the generalized random-phase approximation applying the Green's function formalism developed by Cote and Griffin to the Hubbard model. We find that the spectrum of the AB mode is separatedmore » from the particle-hole continuum having the characteristic rotonlike minimum at short wavelength due to the strong charge-density-wave fluctuations. The energy of the rotonlike minimum decreases with increasing the lattice velocity and it reaches zero at the critical velocity which is smaller than the pair-breaking velocity. This indicates that the superfluid state is energetically unstable due to the spontaneous emission of the short-wavelength rotonlike excitations of the AB mode instead due to pair breaking. We determine the critical velocities as functions of the interaction strength across the BCS-BEC crossover regime.« less
Ionic Vapor Composition in Critical and Supercritical States of Strongly Interacting Ionic Compounds.

PubMed

Chaban, Vitaly V; Prezhdo, Oleg V

2016-05-12

The critical point, CP (T, P), of the phase diagram quantifies the minimum amount of kinetic energy needed to prevent a substance from existing in a condensed phase. Therefore, the CP is closely related to the properties of the fluid far below the critical temperature. Approaches designed to predict thermophysical properties of a system necessarily aim to provide reliable estimates of the CP. Vice versa, CP estimation is impossible without knowledge of the vapor phase behavior. We report ab initio Born-Oppenheimer molecular dynamics (BOMD) simulations of sodium and potassium chlorides, NaCl and KCl, at and above their expected CPs. We advance the present knowledge regarding the existence of ionic species in the vapor phase by establishing significant percentages of atomic clusters: 29-30% in NaCl and 34-38% in KCl. A neutral pair of counterions is the most abundant cluster in the ionic vapors (ca. 35% of all vaporized ions exist in this form). Unexpectedly, an appreciable fraction of clusters is charged. The ionic vapor composition is determined by the vapor density, rather than the nature of the alkali ion. The previously suggested CPs of NaCl and KCl appear overestimated, based on the present simulations. The reported results offer essential insights into the ionic fluid properties and assist in development of thermodynamic theories. The ab initio BOMD method has been applied to investigate the vapor phase composition of an ionic fluid for the first time.
Charge Redistribution in the β-NAPHTHOL-WATER Complex as Measured by High Resolution Stark Spectroscopy in the Gas Phase.

NASA Astrophysics Data System (ADS)

Fleisher, Adam J.; Pratt, David W.; Cembran, Alessandro; Gao, Jiali

2010-06-01

The extensively studied photoacid β-naphthol exhibits a large decrease in pKa upon irradiation with ultraviolet light, in the condensed phase. β-naphthol is almost 10 million times more acidic in the excited electronic state, compared to the ground state. Motivated by this fact, we report here the measurement of the electronic dipole moments of the β-naphthol-water complex in both electronic states, from which estimates of the charge transfer from solute to solvent in both states will be made. Comparisons to ab initio and density functional theory calculations will also be reported. N. Mataga and T. Kubota, Molecular Interactions and Electronic Spectra (Marcel Dekker, New York, 1970). Y. Mo, J. Gao, S.D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000).
Lack of multiferroic behavior in BaCuSi 2O 6 is consistent with the frustrated magnetic scenario for this material

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

Zapf, Vivien; Jaime, Marcelo; Chikara, Shalinee

2017-03-01

BaCuSi 2O 6 is a well-known quantum magnet that exhibits a Bose-Einstein Condensation quantum phase transition in applied magnetic fields. It contains Cu dimers that form singlets in zero magnetic field, and in applied fields as the singlet-triplet gap is suppressed a quantum phase transition occurs to canted XY antiferromagnetism between critical fields H c1 = 23 T and H c2 = 59 T. In addition, as the temperature is lowered, a rare frustrationinduced dimensional reduction has been proposed from three to two dimensions. Recently, however, a controversy has arisen about the details of the magnetic ordering due to themore » discovery of a tetragonal to orthorhombic structural transition at 100 K with an incommensurate modulation along the b-axis. Multiple magnon modes were observed in neutron diffraction studies, while NMR found modulation of the spin structure along both the ab plane and the c-axis. In this scenario the material is still a Bose-Einstein condensate system but the frustration is not perfect, calling into question the dimension reduction scenario. A recent study of BaCuSi 2O 6 combining inelastic neutron diffraction and density functional theory suggest that the material isn’t even frustrated at all and that the spins are ordered ferromagnetically in the a-b plane and antiferromagnetically along the c-axis. After a detailed symmetry analysis we have concluded that the magnetic scenario postulated by this most recent unfrustrated theory6 will render BaCuSi 2O 6 a multiferroic between H c1 and H c2, with electric polarization in easy axis of the a-b plane for magnetic fields along the c-axis via an inverse Dzyaloshinskii-Moriya mechanism. Electric polarization is a sensitive symmetry probe of magnetic order, since magnetic systems that break spatial inversion symmetry can induce an overall ferroelectricity in the crystalline lattice. In pulsed magnetic fields we can detect electric polarizations with unique sensitivity to sub-pC/m 2, which is orders of magnitude more sensitive than what can be detected in DC magnetic field.« less
Nonlinear Optical Spectroscopy in the Time Domain: Studies of Ultrafast Molecular Processes in the Condensed Phase.

NASA Astrophysics Data System (ADS)

Joo, Taiha

Ultrafast molecular processes in the condensed phase at room temperature are studied in the time domain by four wave mixing spectroscopy. The structure/dynamics of various quantum states can be studied by varying the time ordering of the incident fields, their polarization, their colors, etc. In one, time-resolved coherent Stokes Raman spectroscopy of benzene is investigated at room temperature. The reorientational correlation time of benzene as well as the T_2 time of the nu _1 ring-breathing mode have been measured by using two different polarization geometries. Bohr frequency difference beats have also been resolved between the nu_1 modes of ^ {12}C_6H_6 and ^{12}C_5^{13 }CH_6.. The dephasing dynamics of the nu _1 ring-breathing mode of neat benzene is studied by time-resolved coherent anti-Stokes Raman scattering. Ultrafast time resolution reveals deviation from the conventional exponential decay. The correlation time, tau _{rm c}, and the rms magnitude, Delta, of the Bohr frequency modulation are determined for the process responsible for the vibrational dephasing by Kubo dephasing function analysis. The electronic dephasing of two oxazine dyes in ethylene glycol at room temperature is investigated by photon echo experiments. It was found that at least two stochastic processes are responsible for the observed electronic dephasing. Both fast (homogeneous) and slow (inhomogeneous) dynamics are recovered using Kubo line shape analysis. Moreover, the slow dynamics is found to spectrally diffuse over the inhomogeneous distribution on the time scale around a picosecond. Time-resolved degenerate four wave mixing signal of dyes in a population measurement geometry is reported. The vibrational coherences both in the ground and excited electronic states produced strong oscillations in the signal together with the usual population decay from the excited electronic state. Absolute frequencies and their dephasing times of the vibrational modes at ~590 cm^{-1} are obtained. Finally, a new inverse transform procedure is presented that calculates the absorption band (ABS) from an experimental Raman excitation profile (REP). An iterative solution is sought for an integral Hilbert transform relation. An exact ABS is recovered regardless of the starting ABS when sufficient iterations are performed.
Topological Superconductivity on the Surface of Fe-Based Superconductors.

PubMed

Xu, Gang; Lian, Biao; Tang, Peizhe; Qi, Xiao-Liang; Zhang, Shou-Cheng

2016-07-22

As one of the simplest systems for realizing Majorana fermions, the topological superconductor plays an important role in both condensed matter physics and quantum computations. Based on ab initio calculations and the analysis of an effective 8-band model with superconducting pairing, we demonstrate that the three-dimensional extended s-wave Fe-based superconductors such as Fe_{1+y}Se_{0.5}Te_{0.5} have a metallic topologically nontrivial band structure, and exhibit a normal-topological-normal superconductivity phase transition on the (001) surface by tuning the bulk carrier doping level. In the topological superconductivity (TSC) phase, a Majorana zero mode is trapped at the end of a magnetic vortex line. We further show that the surface TSC phase only exists up to a certain bulk pairing gap, and there is a normal-topological phase transition driven by the temperature, which has not been discussed before. These results pave an effective way to realize the TSC and Majorana fermions in a large class of superconductors.
Triply degenerate nodal points and topological phase transitions in NaCu3Te2

NASA Astrophysics Data System (ADS)

Xia, Yunyouyou; Li, Gang

2017-12-01

Quasiparticle excitations of free electrons in condensed-matter physics, characterized by the dimensionality of the band crossing, can find their elementary-particle analogs in high-energy physics, such as Majorana, Weyl, and Dirac fermions, while crystalline symmetry allows more quasiparticle excitations and exotic fermions to emerge. Using symmetry analysis and ab initio calculations, we propose that the three-dimensional honeycomb crystal NaCu3Te2 hosts triply degenerate nodal points (TDNPs) residing at the Fermi level. Furthermore, in this system we find a tunable phase transition between a trivial insulator, a TDNP phase, and a weak topological insulator (TI), triggered by a symmetry-allowed perturbation and the spin-orbital coupling (SOC). Such a topological nontrivial ternary compound not only serves as a perfect candidate for studying three-component fermions, but also provides an excellent playground for understanding the topological phase transitions between TDNPs, TIs, and trivial insulators, which distinguishes this system from other TDNP candidates.
Atomistic Simulations of Detonation Instabilities in Condensed Phase Systems

NASA Astrophysics Data System (ADS)

Kober, Edward; Heim, Andrew; Germann, Timothy; Jensen, Niels

2007-06-01

We report the results of simulations of condensed phase detonation phenomena using a model diatomic system: 2AB -> A2 + B2. The initial set of parameters for this system corresponded to the Model 0 set of C. White et al, which exhibits a steady, Chapman-Jouget (CJ) detonation structure with a reaction zone length of 30-100 å. This has a highly compressed CJ state (V/V0˜0.5) that does not consist of discrete molecular species. The potential form was modified so that a more molecular CJ state resulted, consistent with the models for conventional organic explosives. The new system has a less dense CJ state (V/V0˜0.8), and the reaction zone was substantially extended. The reaction rate fits Arrhenius-type kinetics with an activation energy of ˜2 eV, with a minor density dependence. In contrast, the original Model 0 system had a lower activation energy (˜1 eV) with a stronger density dependence. The new system exhibits quite marked two dimensional instability structures with well-defined wavelengths similar to what has been observed for gas-phase detonations and for nitromethane. Depending on the exothermicity and the width of the periodic simulations, these instabilities can result in either detonation failure or quasi-steady propagation. The observed propagation velocities are several per cent higher than CJ values derived from thermodynamic analyses.
Condensed phase conversion and growth of nanorods and other materials instead of from vapor

DOEpatents

Geohegan, David B.; Seals, Roland D.; Puretzky, Alex A.; Fan, Xudong

2010-10-19

Compositions, systems and methods are described for condensed phase conversion and growth of nanorods and other materials. A method includes providing a condensed phase matrix material; and activating the condensed phase matrix material to produce a plurality of nanorods by condensed phase conversion and growth from the condensed phase matrix material instead of from vapor. The compositions are very strong. The compositions and methods provide advantages because they allow (1) formation rates of nanostructures necessary for reasonable production rates, and (2) the near net shaped production of component structures.
A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters.

PubMed

Goldman, Nir; Leforestier, Claude; Saykally, R J

2005-02-15

We present results of gas phase cluster and liquid water simulations from the recently determined VRT(ASP-W)III water dimer potential energy surface (the third fitting of the Anisotropic Site Potential with Woermer dispersion to vibration-rotation-tunnelling data). VRT(ASP-W)III is shown to not only be a model of high 'spectroscopic' accuracy for the water dimer, but also makes accurate predictions of vibrational ground-state properties for clusters up through the hexamer. Results of ambient liquid water simulations from VRT(ASP-W)III are compared with those from ab initio molecular dynamics, other potentials of 'spectroscopic' accuracy and with experiment. The results herein represent the first time to the authors' knowledge that a 'spectroscopic' potential surface is able to correctly model condensed phase properties of water.
Perspective: Ab initio force field methods derived from quantum mechanics

NASA Astrophysics Data System (ADS)

Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

2018-03-01

It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.
Electron transport in biomolecular gaseous and liquid systems: theory, experiment and self-consistent cross-sections

NASA Astrophysics Data System (ADS)

White, R. D.; Cocks, D.; Boyle, G.; Casey, M.; Garland, N.; Konovalov, D.; Philippa, B.; Stokes, P.; de Urquijo, J.; González-Magaña, O.; McEachran, R. P.; Buckman, S. J.; Brunger, M. J.; Garcia, G.; Dujko, S.; Petrovic, Z. Lj

2018-05-01

Accurate modelling of electron transport in plasmas, plasma-liquid and plasma-tissue interactions requires (i) the existence of accurate and complete sets of cross-sections, and (ii) an accurate treatment of electron transport in these gaseous and soft-condensed phases. In this study we present progress towards the provision of self-consistent electron-biomolecule cross-section sets representative of tissue, including water and THF, by comparison of calculated transport coefficients with those measured using a pulsed-Townsend swarm experiment. Water–argon mixtures are used to assess the self-consistency of the electron-water vapour cross-section set proposed in de Urquijo et al (2014 J. Chem. Phys. 141 014308). Modelling of electron transport in liquids and soft-condensed matter is considered through appropriate generalisations of Boltzmann’s equation to account for spatial-temporal correlations and screening of the electron potential. The ab initio formalism is applied to electron transport in atomic liquids and compared with available experimental swarm data for these noble liquids. Issues on the applicability of the ab initio formalism for krypton are discussed and addressed through consideration of the background energy of the electron in liquid krypton. The presence of self-trapping (into bubble/cluster states/solvation) in some liquids requires a reformulation of the governing Boltzmann equation to account for the combined localised–delocalised nature of the resulting electron transport. A generalised Boltzmann equation is presented which is highlighted to produce dispersive transport observed in some liquid systems.
Role of Molecular Structure on X-ray Diffraction in Thermotropic Uniaxial and Biaxial Nematic Liquid Crystal Phases

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

Acharya, Bharat R.; Kang, Shin-Woong; Prasad, Veena

2009-08-27

X-ray diffraction is one of the most definitive methods to determine the structure of condensed matter phases, and it has been applied to unequivocally infer the structures of conventional calamitic and lyotropic liquid crystals. With the advent of bent-core and tetrapodic mesogens and the discovery of the biaxial nematic phase in them, the experimental results require more careful interpretation and analysis. Here, we present ab-initio calculations of X-ray diffraction patterns in the isotropic, uniaxial nematic, and biaxial nematic phases of bent-core mesogens. A simple Meier-Saupe-like molecular distribution function is employed to describe both aligned and unaligned mesophases. The distribution functionmore » is decomposed into two, polar and azimuthal, distribution functions to calculate the effect of the evolution of uniaxial and biaxial nematic orientational order. The calculations provide satisfactory semiquantitative interpretations of experimental results. The calculations presented here should provide a pathway to more refined and quantitative analysis of X-ray diffraction data from the biaxial nematic phase.« less
Role of Molecular Structure on X-ray Diffraction in Uniaxial and Biaxial Phases of Thermotropic Liquid Crystals

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

Acharya, Bharat R.; Kang, Shin-Woong; Prasad, Veena

2009-04-29

X-ray diffraction is one of the most definitive methods to determine the structure of condensed matter phases, and it has been applied to unequivocally infer the structures of conventional calamitic and lyotropic liquid crystals. With the advent of bent-core and tetrapodic mesogens and the discovery of the biaxial nematic phase in them, the experimental results require more careful interpretation and analysis. Here, we present ab-initio calculations of X-ray diffraction patterns in the isotropic, uniaxial nematic, and biaxial nematic phases of bent-core mesogens. A simple Meier-Saupe-like molecular distribution function is employed to describe both aligned and unaligned mesophases. The distribution functionmore » is decomposed into two, polar and azimuthal, distribution functions to calculate the effect of the evolution of uniaxial and biaxial nematic orientational order. The calculations provide satisfactory semiquantitative interpretations of experimental results. The calculations presented here should provide a pathway to more refined and quantitative analysis of X-ray diffraction data from the biaxial nematic phase.« less
Condensed phase conversion and growth of nanorods instead of from vapor

DOEpatents

Geohegan, David B.; Seals, Roland D.; Puretzky, Alex A.; Fan, Xudong

2005-08-02

Compositions, systems and methods are described for condensed phase conversion and growth of nanorods and other materials. A method includes providing a condensed phase matrix material; and activating the condensed phase matrix material to produce a plurality of nanorods by condensed phase conversion and growth from the condensed chase matrix material instead of from vacor. The compositions are very strong. The compositions and methods provide advantages because they allow (1) formation rates of nanostructures necessary for reasonable production rates, and (2) the near net shaped production of component structures.
The Momentum Distribution of Liquid ⁴He

DOE PAGES

Prisk, T. R.; Bryan, M. S.; Sokol, P. E.; ...

2017-07-24

We report a high-resolution neutron Compton scattering study of liquid ⁴He under milli-Kelvin temperature control. To interpret the scattering data, we performed Quantum Monte Carlo calculations of the atomic momentum distribution and final state effects for the conditions of temperature and density considered in the experiment. There is excellent agreement between the observed scattering and ab initio calculations of its lineshape at all temperatures. We also used model fit functions to obtain from the scattering data empirical estimates of the average atomic kinetic energy and Bose condensate fraction. These quantities are also in excellent agreement with ab initio calculations. Wemore » conclude that contemporary Quantum Monte Carlo methods can furnish accurate predictions for the properties of Bose liquids, including the condensate fraction, close to the superfluid transition temperature.« less
Synthesis of condensed phases containing polycyclic aromatic hydrocarbons fullerenes and nanotubes

DOEpatents

Reilly, Peter T. A.

2004-10-19

The invention relates to methods for producing polycyclic aromatic hydrocarbons, fullerenes, and nanotubes, comprising: a. heating at least one carbon-containing material to form a condensed phase comprising at least one polycyclic aromatic hydrocarbon; b. collecting at least some of the condensed phase; c. reacting the condensed phase to form fullerenes and/or nanotubes.
Understanding and revisiting the most complex perovskite system via atomistic simulations

NASA Astrophysics Data System (ADS)

Yang, Yali; Xu, Bin; Xu, Changsong; Ren, Wei; Bellaiche, Laurent

2018-05-01

A first-principles-based effective Hamiltonian is developed and used, along with direct ab initio techniques, to investigate finite-temperature properties of the system commonly coined the most complex perovskite, that is NaNbO3. Such simulations successfully reproduce the existence of seven different phases in its phase diagram. The decomposition of the total energy of this effective Hamiltonian into different terms, altogether with the values of the parameters associated with these terms, also allow us to shed some light into puzzling features of such a compound. Examples include revealing the microscopic reasons of why R 3 c is its ground state and why it solely adopts in-phase tiltings at high temperatures versus complex nanotwins for intermediate temperatures. The results of the computations also call for a revisiting of the so-called P ,R , and S states, in the sense that an unexpected and previously overlooked inhomogeneous electrical polarization is numerically found in the P state while complex tiltings associated with the simultaneous condensation of several k points are predicted for the controversial R and S phases.
[Wastewater from the condensation and drying section of ABS was pretreated by microelectrolysis].

PubMed

Lai, Bo; Qin, Hong-Ke; Zhou, Yue-Xi; Song, Yu-Dong; Cheng, Jia-Yun; Sun, Li-Dong

2011-04-01

Wastewater from the condensation and drying section of acrylonitrile-butadiene-styrene (ABS) resin plant was pretreated by the microelectrolysis, and the effect of the influent pH value on the pollution removal efficiency of the microelectrolysis was mainly studied. In order to study the electrochemical action of the microelectrolysis for the degradation of toxic refractory organic pollutants, two control experiments of activated carbon and iron were set up. The results showed that the TOC removal efficiencies were all fluctuated between 40% and 60% under the condition of different influent pH values. The microelectrolysis can decompose and transform the toxic refractory organic pollutants and increase the BOD5/COD ratio from 0.32 to 0.60, which increased the biodegradability of ABS resin wastewater significantly. When the pH value of influent was 4.0, the BOD5/COD ratio of effluent reached 0.71. The result of UV-vis spectra indicates that the removal efficiency of the organic nitrile was the highest with influent pH was 4.0. Therefore, the best influent pH value of microelectrolysis was 4.0.

Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

PubMed Central

2015-01-01

We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to compare the new mDC method with other semiempirical, molecular mechanical, ab initio, and combined semiempirical quantum mechanical/molecular mechanical methods. It is shown that the molecular mechanical force field significantly and consistently reproduces the benchmark results with greater accuracy than the semiempirical models and our mDC model produces errors twice as small as the molecular mechanical force field. The comparisons between the methods are extended to the docking of drug candidates to the Cyclin-Dependent Kinase 2 protein receptor. We correlate the protein–ligand binding energies to their experimental inhibition constants and find that the mDC produces the best correlation. Condensed phase simulation of mDC water is performed and shown to produce O–O radial distribution functions similar to TIP4P-EW. PMID:24803856
Prospective iterative trial of proteasome inhibitor-based desensitization.

PubMed

Woodle, E S; Shields, A R; Ejaz, N S; Sadaka, B; Girnita, A; Walsh, R C; Alloway, R R; Brailey, P; Cardi, M A; Abu Jawdeh, B G; Roy-Chaudhury, P; Govil, A; Mogilishetty, G

2015-01-01

A prospective iterative trial of proteasome inhibitor (PI)-based therapy for reducing HLA antibody (Ab) levels was conducted in five phases differing in bortezomib dosing density and plasmapheresis timing. Phases included 1 or 2 bortezomib cycles (1.3 mg/m(2) × 6-8 doses), one rituximab dose and plasmapheresis. HLA Abs were measured by solid phase and flow cytometry (FCM) assays. Immunodominant Ab (iAb) was defined as highest HLA Ab level. Forty-four patients received 52 desensitization courses (7 patients enrolled in multiple phases): Phase 1 (n = 20), Phase 2 (n = 12), Phase 3 (n = 10), Phase 4 (n = 5), Phase 5 (n = 5). iAb reductions were observed in 38 of 44 (86%) patients and persisted up to 10 months. In Phase 1, a 51.5% iAb reduction was observed at 28 days with bortezomib alone. iAb reductions increased with higher bortezomib dosing densities and included class I, II, and public antigens (HLA DRβ3, HLA DRβ4 and HLA DRβ5). FCM median channel shifts decreased in 11/11 (100%) patients by a mean of 103 ± 54 mean channel shifts (log scale). Nineteen out of 44 patients (43.2%) were transplanted with low acute rejection rates (18.8%) and de novo DSA formation (12.5%). In conclusion, PI-based desensitization consistently and durably reduces HLA Ab levels providing an alternative to intravenous immune globulin-based desensitization. © Copyright 2014 The American Society of Transplantation and the American Society of Transplant Surgeons.
Condensation heat transfer and flow friction in silicon microchannels

NASA Astrophysics Data System (ADS)

Wu, Huiying; Wu, Xinyu; Qu, Jian; Yu, Mengmeng

2008-11-01

An experimental investigation was performed on heat transfer and flow friction characteristics during steam condensation flow in silicon microchannels. Three sets of trapezoidal silicon microchannels, with hydraulic diameters of 77.5 µm, 93.0 µm and 128.5 µm respectively, were tested under different flow and cooling conditions. It was found that both the condensation heat transfer Nusselt number (Nu) and the condensation two-phase frictional multiplier (phi2Lo) were dependent on the steam Reynolds number (Rev), condensation number (Co) and dimensionless hydraulic diameter (Dh/L). With the increase in the steam Reynolds number, condensation number and dimensionless hydraulic diameter, the condensation Nusselt number increased. However, different variations were observed for the condensation two-phase frictional multiplier. With the increase in the steam Reynolds number and dimensionless hydraulic diameter, the condensation two-phase frictional multiplier decreased, while with the increase in the condensation number, the condensation two-phase frictional multiplier increased. Based on the experimental results, dimensionless correlations for condensation heat transfer and flow friction in silicon microchannels were proposed for the first time. These correlations can be used to determine the condensation heat transfer coefficient and pressure drop in silicon microchannels if the steam mass flow rate, cooling rate and geometric parameters are fixed. It was also found that the condensation heat transfer and flow friction have relations to the injection flow (a transition flow pattern from the annular flow to the slug/bubbly flow), and with injection flow moving toward the outlet, both the condensation heat transfer coefficient and the condensation two-phase frictional multiplier increased.
Disequilibrium condensation environments in space - A frontier in thermodynamics

NASA Technical Reports Server (NTRS)

De, B. R.

1979-01-01

The thermal-disequilibrium aspect of the problem of dust-particle formation from a gas phase in an open space environment is discussed in an effort to draw attention to the space condensation environment as an interesting arena for application and extension of the ideas and formalisms of nonequilibrium thermodynamics. It is shown that quasi-steady states with a disequilibrium between the gas-phase kinetic temperature and the condensed-phase internal temperature appear to be the norm of condensation environments in space. Consideration of the case of condensation onto a bulk condensed phase indicates that these quasi-steady states may constitute Prigogine dissipative structures. It is suggested that a proper study of the process of condensation in a space environment should include any effects arising from thermal disequilibrium.
Solid-state mAbs and ADCs subjected to heat-stress stability conditions can be covalently modified with buffer and excipient molecules.

PubMed

Valliere-Douglass, John F; Lewis, Patsy; Salas-Solano, Oscar; Jiang, Shan

2015-02-01

We report that a unique type of chemical modification occurs on lyophilized proteins. Freeze-dried mAbs and antibody-drug conjugates (ADCs) can be covalently modified with buffer and excipient molecules on the side chains of Glu, Asp, Thr, and Ser amino acids when subjected to temperature stress. The reaction occurs primarily via condensation of common buffers and excipients such as histidine, tris, trehalose and sucrose, with Glu and Asp carboxylates in the primary sequence of proteins. The reaction was also found to proceed through condensation of carboxylate containing buffers such as citrate, with Thr and Ser hydroxyls in the primary sequence of proteins. Based on the mass of the covalent adducts observed on mAbs and ADCs, it is apparent that the reaction produces water as a product and is thus favored in a low moisture environments such as a lyophilized protein cake. Herein, we present the evidence for the covalent modification of proteins drawn from case studies of in-depth characterization of heat-stressed mAbs and ADCs in the solid state. We also demonstrate how common charge variant assays such as imaged capillary isoelectric focusing and mass spectrometry can be used to monitor this specific class of protein modification. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.
Spin Order and Phase Transitions in Chains of Polariton Condensates.

PubMed

Ohadi, H; Ramsay, A J; Sigurdsson, H; Del Valle-Inclan Redondo, Y; Tsintzos, S I; Hatzopoulos, Z; Liew, T C H; Shelykh, I A; Rubo, Y G; Savvidis, P G; Baumberg, J J

2017-08-11

We demonstrate that multiply coupled spinor polariton condensates can be optically tuned through a sequence of spin-ordered phases by changing the coupling strength between nearest neighbors. For closed four-condensate chains these phases span from ferromagnetic (FM) to antiferromagnetic (AFM), separated by an unexpected crossover phase. This crossover phase is composed of alternating FM-AFM bonds. For larger eight-condensate chains, we show the critical role of spatial inhomogeneities and demonstrate a scheme to overcome them and prepare any desired spin state. Our observations thus demonstrate a fully controllable nonequilibrium spin lattice.
Phase collapse and revival of a 1-mode Bose-Einstein condensate induced by an off-resonant optical probe field and superselection rules

NASA Astrophysics Data System (ADS)

Arruda, L. G. E.; Prataviera, G. A.; de Oliveira, M. C.

2018-02-01

Phase collapse and revival for Bose-Einstein condensates are nonlinear phenomena appearing due to atomic collisions. While it has been observed in a general setting involving many modes, for one-mode condensates its occurrence is forbidden by the particle number superselection rule (SSR), which arises because there is no phase reference available. We consider a single mode atomic Bose-Einstein condensate interacting with an off-resonant optical probe field. We show that the condensate phase revival time is dependent on the atom-light interaction, allowing optical control on the atomic collapse and revival dynamics. Incoherent effects over the condensate phase are included by considering a continuous photo-detection over the probe field. We consider conditioned and unconditioned photo-counting events and verify that no extra control upon the condensate is achieved by the probe photo-detection, while further inference of the atomic system statistics is allowed leading to a useful test of the SSR on particle number and its imposition on the kind of physical condensate state.
Ultraviolet absorption spectrum of the half-filled bilayer graphene

NASA Astrophysics Data System (ADS)

Apinyan, V.; Kopeć, T. K.

2018-07-01

We consider the optical properties of the half-filled AB-stacked bilayer graphene with the excitonic pairing and condensation between the layers. Both intra and interlayer local Coulomb interaction effects have been taken into account and the role of the exact Fermi energy has been discussed in details. We have calculated the absorption coefficient, refractive index, dielectric response functions and the electron energy loss spectrum for different interlayer Coulomb interaction regimes and for different temperatures. Considering the full four-band model for the interacting AB bilayer graphene, a good agreement is achieved with other theoretical and experimental works on the subject, in particular, limiting cases of the theory. The calculations, presented here, permit to estimate accurately the effects of excitonic pairing and condensation on the optical properties of the bilayer graphene. The modifications of the plasmon excitation spectrum are discussed in details for a very large interval of the interlayer interaction parameter.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Yufeng; Zhou, Yonghui; Guo, Zhaopeng

Weyl semimetal defines a material with three-dimensional Dirac cones, which appear in pair due to the breaking of spatial inversion or time reversal symmetry. Superconductivity is the state of quantum condensation of paired electrons. Turning a Weyl semimetal into superconducting state is very important in having some unprecedented discoveries. In this work, by doing resistive measurements on a recently recognized Weyl semimetal TaP under pressures up to about 100 GPa, we show the concurrence of superconductivity and a structure transition at about 70 GPa. It is found that the superconductivity becomes more pronounced when decreasing pressure and retains when themore » pressure is completely released. High-pressure x-ray diffraction measurements also confirm the structure phase transition from I41md to P-6m2 at about 70 GPa. More importantly, ab-initial calculations reveal that the P-6m2 phase is a new Weyl semimetal phase and has only one set of Weyl points at the same energy level. Our discovery of superconductivity in TaP by high pressure will stimulate investigations on superconductivity and Majorana fermions in Weyl semimetals.« less
Modeling the Phase Composition of Gas Condensate in Pipelines

NASA Astrophysics Data System (ADS)

Dudin, S. M.; Zemenkov, Yu D.; Shabarov, A. B.

2016-10-01

Gas condensate fields demonstrate a number of thermodynamic characteristics to be considered when they are developed, as well as when gas condensate is transported and processed. A complicated phase behavior of the gas condensate system, as well as the dependence of the extracted raw materials on the phase state of the deposit other conditions being equal, is a key aspect. Therefore, when designing gas condensate lines the crucial task is to select the most appropriate methods of calculating thermophysical properties and phase equilibrium of the transported gas condensate. The paper describes a physical-mathematical model of a gas-liquid flow in the gas condensate line. It was developed based on balance equations of conservation of mass, impulse and energy of the transported medium within the framework of a quasi-1D approach. Constitutive relationships are given separately, and practical recommendations on how to apply the research results are provided as well.
Polymer amide as an early topology.

PubMed

McGeoch, Julie E M; McGeoch, Malcolm W

2014-01-01

Hydrophobic polymer amide (HPA) could have been one of the first normal density materials to accrete in space. We present ab initio calculations of the energetics of amino acid polymerization via gas phase collisions. The initial hydrogen-bonded di-peptide is sufficiently stable to proceed in many cases via a transition state into a di-peptide with an associated bound water molecule of condensation. The energetics of polymerization are only favorable when the water remains bound. Further polymerization leads to a hydrophobic surface that is phase-separated from, but hydrogen bonded to, a small bulk water complex. The kinetics of the collision and subsequent polymerization are discussed for the low-density conditions of a molecular cloud. This polymer in the gas phase has the properties to make a topology, viz. hydrophobicity allowing phase separation from bulk water, capability to withstand large temperature ranges, versatility of form and charge separation. Its flexible tetrahedral carbon atoms that alternate with more rigid amide groups allow it to deform and reform in hazardous conditions and its density of hydrogen bonds provides adhesion that would support accretion to it of silicon and metal elements to form a stellar dust material.
Uncovering the Connection Between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids

NASA Astrophysics Data System (ADS)

Ruggiero, Michael T.; Zhang, Wei; Bond, Andrew D.; Mittleman, Daniel M.; Zeitler, J. Axel

2018-05-01

The low-frequency motions of molecules in the condensed phase have been shown to be vital to a large number of physical properties and processes. However, in the case of disordered systems, it is often difficult to elucidate the atomic-level details surrounding these phenomena. In this work, we have performed an extensive experimental and computational study on the molecular solid camphor, which exhibits a rich and complex structure-dynamics relationship, and undergoes an order-disorder transition near ambient conditions. The combination of x-ray diffraction, variable temperature and pressure terahertz time-domain spectroscopy, ab initio molecular dynamics, and periodic density functional theory calculations enables a complete picture of the phase transition to be obtained, inclusive of mechanistic, structural, and thermodynamic phenomena. Additionally, the low-frequency vibrations of a disordered solid are characterized for the first time with atomic-level precision, uncovering a clear link between such motions and the phase transformation. Overall, this combination of methods allows for significant details to be obtained for disordered solids and the associated transformations, providing a framework that can be directly applied for a wide range of similar systems.
Uncovering the Connection Between Low-Frequency Dynamics and Phase Transformation Phenomena in Molecular Solids.

PubMed

Ruggiero, Michael T; Zhang, Wei; Bond, Andrew D; Mittleman, Daniel M; Zeitler, J Axel

2018-05-11

The low-frequency motions of molecules in the condensed phase have been shown to be vital to a large number of physical properties and processes. However, in the case of disordered systems, it is often difficult to elucidate the atomic-level details surrounding these phenomena. In this work, we have performed an extensive experimental and computational study on the molecular solid camphor, which exhibits a rich and complex structure-dynamics relationship, and undergoes an order-disorder transition near ambient conditions. The combination of x-ray diffraction, variable temperature and pressure terahertz time-domain spectroscopy, ab initio molecular dynamics, and periodic density functional theory calculations enables a complete picture of the phase transition to be obtained, inclusive of mechanistic, structural, and thermodynamic phenomena. Additionally, the low-frequency vibrations of a disordered solid are characterized for the first time with atomic-level precision, uncovering a clear link between such motions and the phase transformation. Overall, this combination of methods allows for significant details to be obtained for disordered solids and the associated transformations, providing a framework that can be directly applied for a wide range of similar systems.
Ab initio studies on the solvation, electronic structures and intracluster reactions in M(+)L(n), with M(+)=magnesium and calcium singly-charged ions, L=water, methanol, ammonia, and n=1-6, and the elimination of a hydrogen atom in H atom in hydrated sodium clusters

NASA Astrophysics Data System (ADS)

Chan, Ka Wai

The solvation and electronic structures of M+Ln, with M+ = Mg+ and Cat, L = H2O, CH 3OH and NH3, n=1-6 were investigated by ab initio calculations using G03 package and density functional theory based ab initio molecular dynamics (AIMD) simulations with projector augmented-wave (PAW) method and a planewave basis set using Vienna Ab initio Simulation Package (VASP). Furthermore, ab initio studies on the intracluster reactions of Mg+ and Ca+ ions with different solvent molecules, H2O, CH3OH and NH3, were also done using G03 package. Finally, the elimination of a H atom in Na(H2O)n was studied. Such studies on the interactions and reactivity in gas clusters can provide insights into their analogies existing in condense phase. Interactions of Mg+ and Ca+ ions in different solvent molecules, H2O, CH3OH and NH3, were calculated with B3LYP and MP2 methods with basis sets 6-31+g** and 6-311+g**. A systematic comparison on the structures and reactivities of these clusters should provide a better understanding on the interplay of the ion-solvent, solvent-solvent, and electron-solvent interactions. It can provide a better understanding on the structures and bonding of complexes having analogies to those existing in condense phase. For Mg+(CH3OH)n and Ca+(CH 3OH)n, both H-elimination from OH/CH bond and CH3-elimination were investigated. H-elimination from O---H bond becomes more accessible for large cluster due to the diffusion of electron density to O---H bond. Studies on the H-elimination in Mg+(NH3)n and H-elimination from C---H bond in Mg+(CH3OH) n show that the reaction barriers flatten above 20 kcal/mol as n reaches 4 and above. These calculation results prove that the source of loss of H atom in ground state Mg+(CH3OH)n should be through the O---H bond rather than through the C---H bond. Compared to Mg+(CH3OH)n, the reaction barriers for H-elimination in Mg+(NH3)n is much larger, which is in consistent with the experimental observation of little H-elimination for Mg+(NH3)n unless it's photo-excited. The examination of neutral Na(H2O)n clusters, n=4~15 for H-elimination was carried out. The reaction profile for H-elimination was obtained by energy minimization at constrained O---H distance which was successively increased. There was a general trend of decreasing reaction barrier, as the cluster size grows. In contrast to Mg+(H 2O)n, the expected switch-off of H-elimination as in Mg +(H2O)n cannot be observed.
Synthesis, Structure and bonding Analysis of the Polar Intermetallic Phase Ca2Pt2Cd

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

Samal, Saroj L.; Corbett, John D.

The polar intermetallic phase Ca2Pt2Cd was discovered during explorations of the Ca-Pt-Cd system. The compound was synthesized by high temperature reactions, and its structure refined by single-crystal X-ray diffraction as orthorhombic, Immm, a = 4.4514(5), b = 5.8415(6), c = 8.5976(9) Å, Z = 2. The structure formally contains infinite, planar networks of [Pt2Cd]4– along the ab plane, which can be described as tessellation of six and four-member rings of the anions, with cations stuffed between the anion layers. The infinite condensed platinum chains show a substantial long–short distortion of 0.52 Å, an appreciable difference between Ca2Pt2Cd (26 valence electrons)more » and the isotypic but regular Ca2Cu2Ga (29 VE). The relatively large cation proportion diminishes the usual dominance of polar (Pt–Cd) and 5d–5d (Pt–Pt) contributions to the total Hamilton populations.« less
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

DOE PAGES

Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin; ...

2017-02-27

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm –3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreementmore » with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.« less
Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules

NASA Astrophysics Data System (ADS)

Hamed, Samia; Rangel, Tonatiuh; Bruneval, Fabien; Neaton, Jeffrey B.

Quantitative understanding of charged and neutral excitations of organic molecules is critical in diverse areas of study that include astrophysics and the development of energy technologies that are clean and efficient. The recent use of local basis sets with ab initio many-body perturbation theory in the GW approximation and the Bethe-Saltpeter equation approach (BSE), methods traditionally applied to periodic condensed phases with a plane-wave basis, has opened the door to detailed study of such excitations for molecules, as well as accurate numerical benchmarks. Here, through a series of systematic benchmarks with a Gaussian basis, we report on the extent to which the predictive power and utility of this approach depend critically on interdependent underlying approximations and choices for molecules, including the mean-field starting point (eg optimally-tuned range separated hybrids, pure DFT functionals, and untuned hybrids), the GW scheme, and the Tamm Dancoff approximation. We demonstrate the effects of these choices in the context of Thiels' set while drawing analogies to linear-response time-dependent DFT and making comparisons to best theoretical estimates from higher-order wavefunction-based theories.
Matter wave coupling of spatially separated and unequally pumped polariton condensates

NASA Astrophysics Data System (ADS)

Kalinin, Kirill P.; Lagoudakis, Pavlos G.; Berloff, Natalia G.

2018-03-01

Spatial quantum coherence between two separated driven-dissipative polariton condensates created nonresonantly and with a different occupation is studied. We identify the regions where the condensates remain coherent with the phase difference continuously changing with the pumping imbalance and the regions where each condensate acquires its own chemical potential with phase differences exhibiting time-dependent oscillations. We show that in the mutual coherence limit the coupling consists of two competing contributions: a symmetric Heisenberg exchange and the Dzyloshinskii-Moriya asymmetric interactions that enable a continuous tuning of the phase relation across the dyad and derive analytic expressions for these types of interactions. The introduction of nonequal pumping increases the complexity of the type of problems that can be solved by polariton condensates arranged in a graph configuration. If equally pumped polaritons condensates arrange their phases to solve the constrained quadratic minimisation problem with a real symmetric matrix, the nonequally pumped condensates solve that problem for a general Hermitian matrix.
Universal tight binding model for chemical reactions in solution and at surfaces. II. Water.

PubMed

Lozovoi, A Y; Sheppard, T J; Pashov, D L; Kohanoff, J J; Paxton, A T

2014-07-28

A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight binding theory is constructed. The model is applied to water monomer, dimer, hexamers, ice, and liquid, where it demonstrates good agreement with theoretical results obtained by more accurate methods, such as DFT and CCSD(T), and with experiment. In particular, the temperature dependence of the self diffusion coefficient in liquid water predicted by the model, closely reproduces experimental curves in the temperature interval between 230 K and 350 K. In addition, and in contrast to standard DFT, the model properly orders the relative densities of liquid water and ice. A notable, but inevitable, shortcoming of the model is underestimation of the static dielectric constant by a factor of two. We demonstrate that the description of inter and intramolecular forces embodied in the tight binding approximation in quantum mechanics leads to a number of valuable insights which can be missing from ab initio quantum chemistry and classical force fields. These include a discussion of the origin of the enhanced molecular electric dipole moment in the condensed phases, and a detailed explanation for the increase of coordination number in liquid water as a function of temperature and compared with ice--leading to insights into the anomalous expansion on freezing. The theory holds out the prospect of an understanding of the currently unexplained density maximum of water near the freezing point.
First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

NASA Astrophysics Data System (ADS)

Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

2018-04-01

The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify the anisotropic distribution of electrons and magnetization around atoms in solid state materials. This has been fuelled by the discovery of several physical phenomena that exhibit unusual higher rank multipole moments, beyond that of the conventional degrees of freedom as charge and magnetic dipole moment. Moreover, the higher rank electric/magnetic multipole moments have been suggested as promising order parameters in exotic hidden order phases. While the experimental investigations of such anomalous phases have provided encouraging observations of multipolar order, theoretical approaches have developed at a slower pace. In particular, a materials' specific theory has been missing. The multipole concept has furthermore been recognized as the key quantity which characterizes the resultant configuration of magnetic moments in a cluster of atomic moments. This cluster multipole moment has then been introduced as macroscopic order parameter for a noncollinear antiferromagnetic structure in crystals that can explain unusual physical phenomena whose appearance is determined by the magnetic point group symmetry. It is the purpose of this review to discuss the recent developments in the first-principles theory investigating multipolar degrees of freedom in condensed matter systems. These recent developments exemplify that ab initio electronic structure calculations can unveil detailed insight in the mechanism of physical phenomena caused by the unconventional, multipole degree of freedom.

Condenser-free contrast methods for transmitted-light microscopy

PubMed Central

WEBB, K F

2015-01-01

Phase contrast microscopy allows the study of highly transparent yet detail-rich specimens by producing intensity contrast from phase objects within the sample. Presented here is a generalized phase contrast illumination schema in which condenser optics are entirely abrogated, yielding a condenser-free yet highly effective method of obtaining phase contrast in transmitted-light microscopy. A ring of light emitting diodes (LEDs) is positioned within the light-path such that observation of the objective back focal plane places the illuminating ring in appropriate conjunction with the phase ring. It is demonstrated that true Zernike phase contrast is obtained, whose geometry can be flexibly manipulated to provide an arbitrary working distance between illuminator and sample. Condenser-free phase contrast is demonstrated across a range of magnifications (4–100×), numerical apertures (0.13–1.65NA) and conventional phase positions. Also demonstrated is condenser-free darkfield microscopy as well as combinatorial contrast including Rheinberg illumination and simultaneous, colour-contrasted, brightfield, darkfield and Zernike phase contrast. By providing enhanced and arbitrary working space above the preparation, a range of concurrent imaging and electrophysiological techniques will be technically facilitated. Condenser-free phase contrast is demonstrated in conjunction with scanning ion conductance microscopy (SICM), using a notched ring to admit the scanned probe. The compact, versatile LED illumination schema will further lend itself to novel next-generation transmitted-light microscopy designs. The condenser-free illumination method, using rings of independent or radially-scanned emitters, may be exploited in future in other electromagnetic wavebands, including X-rays or the infrared. PMID:25226859
Raman signature of the non-hydrogen-bonded tryptophan side chain in proteins: experimental and ab initio spectra of 3-methylindole in the gas phase

NASA Astrophysics Data System (ADS)

Combs, Amanda; McCann, Kathleen; Autrey, Daniel; Laane, Jaan; Overman, Stacy A.; Thomas, George J.

2005-02-01

3-Methylindole (3MI), which serves as a structural model for the tryptophan side chain in proteins, has been investigated using vapor phase Raman spectroscopy. The vapor phase spectrum of 3MI identifies the Raman signature of the indolyl moiety free of intermolecular interaction and extends previously reported solution Raman studies of 3MI and related tryptophan derivatives. The Raman spectrum of 3MI vapor is also complemented here with newly obtained vapor phase infrared data and ab initio calculations to refine and extend previous vibrational assignments. The present results provide an improved basis for assessing the dependence of the indolyl Raman signature on the local environment of the tryptophan side chain of proteins. The principal conclusions of this work are the following. (i) The vapor phase 3MI molecule exhibits Raman bands at 3506, 1585, 1409, 1349/1341 (Fermi doublet) and 881 cm-1, which differ greatly from their counterparts in the Raman spectrum of 3MI liquid and thus serve as spectral markers of the indolyl ring environment. (ii) The Fermi doublet relative intensity ratio (I1/I2, where I1 and I2 are, respectively, the Raman intensities of the higher and lower wavenumber components of the doublet) is highly sensitive to the state of 3MI condensation, consistent with the previously reported sensitivity of I1/I2 to solvent polarity. The maximum value of the intensity ratio (I1/I2=3.0) is observed for 3MI vapor, while the minimum value (I1/I2=0.43) is observed for 3MI in CHCl3 solution. Implications of the present results for Raman analysis of hydrogen bonding states, hydrophilic interactions and hydrophobic interactions of tryptophan residues in proteins are considered.
Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface.

PubMed

Bauer, Brad A; Warren, G Lee; Patel, Sandeep

2009-02-10

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.(1) that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å(3) and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm(3) at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are anticipated in regions with both liquid and vapor character, interfacial simulations of TIP4P-QDP were performed and compared to TIP4P-FQ, a static polarizability analog. Despite similar features in density profiles such as the position of the GDS and interfacial width, enhanced dipole moments are observed for the TIP4P-QDP interface and onset of the vapor phase. Water orientational profiles show an increased preference (over TIP4P-FQ) in the orientation of the permanent dipole vector of the molecule within the interface; an enhanced z-induced dipole moment directly results from this preference. Hydrogen bond formation is lower, on average, in the bulk for TIP4P-QDP than TIP4P-FQ. However, the average number of hydrogen bonds formed by TIP4P-QDP in the interface exceeds that of TIP4P-FQ, and observed hydrogen bond networks extend further into the gaseous region. The TIP4P-QDP interfacial potential, calculated to be -11.98(±0.08) kcal/mol, is less favorable than that for TIP4P-FQ by approximately 2% as a result of a diminished quadrupole contribution. Surface tension is calculated within a 1.3% reduction from the experimental value. Results reported demonstrate TIP4P-QDP as a model comparable to the popular TIP4P-FQ while accounting for a physical effect previously neglected by other water models. Further refinements to this model, as well as future applications are discussed.
Incorporating Phase-Dependent Polarizability in Non-Additive Electrostatic Models for Molecular Dynamics Simulations of the Aqueous Liquid-Vapor Interface

PubMed Central

Bauer, Brad A.; Warren, G. Lee; Patel, Sandeep

2012-01-01

We discuss a new classical water force field that explicitly accounts for differences in polarizability between liquid and vapor phases. The TIP4P-QDP (4-point transferable intermolecular potential with charge dependent-polarizability) force field is a modification of the original TIP4P-FQ fluctuating charge water force field of Rick et al.1 that self-consistently adjusts its atomic hardness parameters via a scaling function dependent on the M-site charge. The electronegativity (χ) parameters are also scaled in order to reproduce condensed-phase dipole moments of comparable magnitude to TIP4P-FQ. TIP4P-QDP is parameterized to reproduce experimental gas-phase and select condensed-phase properties. The TIP4P-QDP water model possesses a gas phase polarizability of 1.40 Å3 and gas-phase dipole moment of 1.85 Debye, in excellent agreement with experiment and high-level ab initio predictions. The liquid density of TIP4P-QDP is 0.9954(±0.0002) g/cm3 at 298 K and 1 atmosphere, and the enthalpy of vaporization is 10.55(±0.12) kcal/mol. Other condensed-phase properties such as the isobaric heat capacity, isothermal compressibility, and diffusion constant are also calculated within reasonable accuracy of experiment and consistent with predictions of other current state-of-the-art water force fields. The average molecular dipole moment of TIP4P-QDP in the condensed phase is 2.641(±0.001) Debye, approximately 0.02 Debye higher than TIP4P-FQ and within the range of values currently surmised for the bulk liquid. The dielectric constant, ε = 85.8 ± 1.0, is 10% higher than experiment. This is reasoned to be due to the increase in the condensed phase dipole moment over TIP4P-FQ, which estimates ε remarkably well. Radial distribution functions for TIP4P-QDP and TIP4P-FQ show similar features, with TIP4P-QDP showing slightly reduced peak heights and subtle shifts towards larger distance interactions. Since the greatest effects of the phase-dependent polarizability are anticipated in regions with both liquid and vapor character, interfacial simulations of TIP4P-QDP were performed and compared to TIP4P-FQ, a static polarizability analog. Despite similar features in density profiles such as the position of the GDS and interfacial width, enhanced dipole moments are observed for the TIP4P-QDP interface and onset of the vapor phase. Water orientational profiles show an increased preference (over TIP4P-FQ) in the orientation of the permanent dipole vector of the molecule within the interface; an enhanced z-induced dipole moment directly results from this preference. Hydrogen bond formation is lower, on average, in the bulk for TIP4P-QDP than TIP4P-FQ. However, the average number of hydrogen bonds formed by TIP4P-QDP in the interface exceeds that of TIP4P-FQ, and observed hydrogen bond networks extend further into the gaseous region. The TIP4P-QDP interfacial potential, calculated to be -11.98(±0.08) kcal/mol, is less favorable than that for TIP4P-FQ by approximately 2% as a result of a diminished quadrupole contribution. Surface tension is calculated within a 1.3% reduction from the experimental value. Results reported demonstrate TIP4P-QDP as a model comparable to the popular TIP4P-FQ while accounting for a physical effect previously neglected by other water models. Further refinements to this model, as well as future applications are discussed. PMID:23133341
On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations.

PubMed

Bucher, Denis; Pierce, Levi C T; McCammon, J Andrew; Markwick, Phineus R L

2011-04-12

We have implemented the accelerated molecular dynamics approach (Hamelberg, D.; Mongan, J.; McCammon, J. A. J. Chem. Phys. 2004, 120 (24), 11919) in the framework of ab initio MD (AIMD). Using three simple examples, we demonstrate that accelerated AIMD (A-AIMD) can be used to accelerate solvent relaxation in AIMD simulations and facilitate the detection of reaction coordinates: (i) We show, for one cyclohexane molecule in the gas phase, that the method can be used to accelerate the rate of the chair-to-chair interconversion by a factor of ∼1 × 10(5), while allowing for the reconstruction of the correct canonical distribution of low-energy states; (ii) We then show, for a water box of 64 H(2)O molecules, that A-AIMD can also be used in the condensed phase to accelerate the sampling of water conformations, without affecting the structural properties of the solvent; and (iii) The method is then used to compute the potential of mean force (PMF) for the dissociation of Na-Cl in water, accelerating the convergence by a factor of ∼3-4 compared to conventional AIMD simulations.(2) These results suggest that A-AIMD is a useful addition to existing methods for enhanced conformational and phase-space sampling in solution. While the method does not make the use of collective variables superfluous, it also does not require the user to define a set of collective variables that can capture all the low-energy minima on the potential energy surface. This property may prove very useful when dealing with highly complex multidimensional systems that require a quantum mechanical treatment.
Pseudopotential for ab initio calculations of uranium compounds

NASA Astrophysics Data System (ADS)

Smirnov, G. S.; Pisarev, V. V.; Stegailov, V. V.

2018-01-01

The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker-Teter-Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.
Nucleic acid component analogues: synthesis of 2'-deoxynucleosides from 5-substituted-4-hydroxy-6(1H)-pyrimidinones.

PubMed

Khattab, Ahmed F; Abdel Megied, Ahmed E S; Pedersen, Erik B

2003-01-01

Condensation of the silylated pyrimidines 5a-c with methyl 2-deoxy-3,5-di-O-toluoyl-D-pentofuranoside 6, using trimethylsilyltriflate as catalyst gave anomeric mixtures of 2'-deoxynucleosides 7a-c, the pure alpha- and beta-anomers were separated and deprotected with sodium methoxide in methanol to give 1-(2'-deoxy-alpha-D-pentafuranosyl)-4-hydroxy-5-substituted-6(1H)-pyrimidinones 10a,b and 13a and their corresponding beta-anomers 11a,b and 13b.
Geometry-induced phase transition in fluids: Capillary prewetting

NASA Astrophysics Data System (ADS)

Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim

2013-02-01

We report a new first-order phase transition preceding capillary condensation and corresponding to the discontinuous formation of a curved liquid meniscus. Using a mean-field microscopic approach based on the density functional theory we compute the complete phase diagram of a prototypical two-dimensional system exhibiting capillary condensation, namely that of a fluid with long-ranged dispersion intermolecular forces which is spatially confined by a substrate forming a semi-infinite rectangular pore exerting long-ranged dispersion forces on the fluid. In the T-μ plane the phase line of the new transition is tangential to the capillary condensation line at the capillary wetting temperature Tcw. The surface phase behavior of the system maps to planar wetting with the phase line of the new transition, termed capillary prewetting, mapping to the planar prewetting line. If capillary condensation is approached isothermally with T>Tcw, the meniscus forms at the capping wall and unbinds continuously, making capillary condensation a second-order phenomenon. We compute the corresponding critical exponent for the divergence of adsorption.
Fermion masses through four-fermion condensates

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

Ayyar, Venkitesh; Chandrasekharan, Shailesh

Fermion masses can be generated through four-fermion condensates when symmetries prevent fermion bilinear condensates from forming. This less explored mechanism of fermion mass generation is responsible for making four reduced staggered lattice fermions massive at strong couplings in a lattice model with a local four-fermion coupling. The model has a massless fermion phase at weak couplings and a massive fermion phase at strong couplings. In particular there is no spontaneous symmetry breaking of any lattice symmetries in both these phases. Recently it was discovered that in three space-time dimensions there is a direct second order phase transition between the twomore » phases. Here we study the same model in four space-time dimensions and find results consistent with the existence of a narrow intermediate phase with fermion bilinear condensates, that separates the two asymptotic phases by continuous phase transitions.« less
Heat storage system utilizing phase change materials government rights

DOEpatents

Salyer, Ival O.

2000-09-12

A thermal energy transport and storage system is provided which includes an evaporator containing a mixture of a first phase change material and a silica powder, and a condenser containing a second phase change material. The silica powder/PCM mixture absorbs heat energy from a source such as a solar collector such that the phase change material forms a vapor which is transported from the evaporator to the condenser, where the second phase change material melts and stores the heat energy, then releases the energy to an environmental space via a heat exchanger. The vapor is condensed to a liquid which is transported back to the evaporator. The system allows the repeated transfer of thermal energy using the heat of vaporization and condensation of the phase change material.
How does the trans-cis photoisomerization of azobenzene take place in organic solvents?

PubMed

Tiberio, Giustiniano; Muccioli, Luca; Berardi, Roberto; Zannoni, Claudio

2010-04-06

The trans-cis photoisomerization of azobenzene-containing materials is key to a number of photomechanical applications, but the actual conversion mechanism in condensed phases is still largely unknown. Herein, we study the n, pi* isomerization in a vacuum and in various solvents via a modified molecular dynamics simulation adopting an ab initio torsion-inversion force field in the ground and excited states, while allowing for electronic transitions and a stochastic decay to the fundamental state. We determine the trans-cis photoisomerization quantum yield and decay times in various solvents (n-hexane, anisole, toluene, ethanol, and ethylene glycol), and obtain results comparable with experimental ones where available. A profound difference between the isomerization mechanism in vacuum and in solution is found, with the often neglected mixed torsional-inversion pathway being the most important in solvents.
Mineralogy, textures and mode of formation of a hibonite-bearing Allende inclusion

NASA Technical Reports Server (NTRS)

Allen, J. M.; Grossman, L.; Davis, A. M.; Hutcheon, I. D.

1978-01-01

The origin of a Type A, hibonite-rich, coarse-grained inclusion is investigated with the electron microprobe and petrographic and scanning electron microscopes. The primary phases are hibonite, rhonite, Ti-Al-pyroxene, spinel, perovskite and melilite. Evidence for the crystallization of the bulk of the primary phases, hibonite and melilite, from a melt is lacking, suggesting that they may have condensed directly from a solar nebular gas instead. Primary phases were intensely altered during a later condensation event which deposited grossular, anorthite, nepheline and wollastonite in veins and cavities. Four or five condensate rims were deposited as successive layers on the outside of the inclusion. From inside to outside, they consist of perovskite + spinel, nepheline + anorthite, Ti-Al-pyroxene + diopside, hedenbergite + or - wollastonite + or - andradite and, finally, prisms of diopside and hedenbergite with wollastonite and andradite. Reverse zoning in melilite; alteration phases and rim phases, which are not stable condensates from a gas of solar composition; and details of the sequence of rim condensates all suggest that the entire condensation history of this inclusion was interrupted by changes in pressure and/or temperature and/or gas phase composition.
Analysis of flame spread over multicomponent combustibles

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

Ohtani, H.; Sato, J.

1985-01-01

A theoretical model of volatile component diffusion in the condensed phase is carried out in order to form a basis for predicting the flame spread rate in thermally thick multicomponent combustibles in a non-fluid condensed phase. The fuels could be, e.g., crude oil, heavy oil, or light oil. Mass transfer occurs only by diffusion so the gas phase volatile concentration at the surface is estimated from the condensed phase volatile concentration and the surface temperature, which increases close to the leading flame edge. The flame spread rate is assumed steady. The velocity of the flame spread is shown to bemore » a function of the initial condensed phase temperature and the temperature at the leading flame edge.« less
Compressible Heating in the Condense Phase due to Pore Collapse in HMX

NASA Astrophysics Data System (ADS)

Zhang, Ju; Jackson, Thomas

Axisymmetric pore collapse in HMX is studied numerically by solving multi-phase reactive Euler equations. The generation of hot spots in the condense phase due to compressible heating is examined. The motivation is to improve the understanding of the role of embedded cavities in the initiation of reaction in explosives, and to investigate the effect of hot spots in the condense phase due to compressible heating alone, complementing previous study on hot spots due to the reaction in the gas phase and at the interface. It is found that the shock-cavity interaction results in pressures and thus temperatures that are substantially higher than the post-shock values in the condense phase. However, these hot spots in the condense phase due to compressible heating alone do not seem to be sufficiently hot to lead to ignition at shock pressures of 1-3 GPa. Thus, compressible heating in the condense phase may be excluded as a mechanism for initiation of explosives. It should be pointed out that the ignition threshold for the temperature, the so-called ``switch-on'' temperature, of hot spots depend on chemistry kinetics parameters. Switch-on temperature is lower for faster reaction rate. The current chemistry kinetics parameters are based on previous experimental work. This work was supported in part by the Defense Threat Reduction Agency and by the U.S. Department of Energy.
Nontrivial Berry phase in magnetic BaMnSb2 semimetal

PubMed Central

Huang, Silu; Shelton, W. A.; Plummer, E. W.; Jin, Rongying

2017-01-01

The subject of topological materials has attracted immense attention in condensed-matter physics because they host new quantum states of matter containing Dirac, Majorana, or Weyl fermions. Although Majorana fermions can only exist on the surface of topological superconductors, Dirac and Weyl fermions can be realized in both 2D and 3D materials. The latter are semimetals with Dirac/Weyl cones either not tilted (type I) or tilted (type II). Although both Dirac and Weyl fermions have massless nature with the nontrivial Berry phase, the formation of Weyl fermions in 3D semimetals require either time-reversal or inversion symmetry breaking to lift degeneracy at Dirac points. Here we demonstrate experimentally that canted antiferromagnetic BaMnSb2 is a 3D Weyl semimetal with a 2D electronic structure. The Shubnikov–de Hass oscillations of the magnetoresistance give nearly zero effective mass with high mobility and the nontrivial Berry phase. The ordered magnetic arrangement (ferromagnetic ordering in the ab plane and antiferromagnetic ordering along the c axis below 286 K) breaks the time-reversal symmetry, thus offering us an ideal platform to study magnetic Weyl fermions in a centrosymmetric material. PMID:28539436
Charge transfer reactions between gas-phase hydrated electrons, molecular oxygen and carbon dioxide at temperatures of 80-300 K.

PubMed

Akhgarnusch, Amou; Tang, Wai Kit; Zhang, Han; Siu, Chi-Kit; Beyer, Martin K

2016-09-14

The recombination reactions of gas-phase hydrated electrons (H2O)n˙(-) with CO2 and O2, as well as the charge exchange reaction of CO2˙(-)(H2O)n with O2, were studied by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry in the temperature range T = 80-300 K. Comparison of the rate constants with collision models shows that CO2 reacts with 50% collision efficiency, while O2 reacts considerably slower. Nanocalorimetry yields internally consistent results for the three reactions. Converted to room temperature condensed phase, this yields hydration enthalpies of CO2˙(-) and O2˙(-), ΔHhyd(CO2˙(-)) = -334 ± 44 kJ mol(-1) and ΔHhyd(O2˙(-)) = -404 ± 28 kJ mol(-1). Quantum chemical calculations show that the charge exchange reaction proceeds via a CO4˙(-) intermediate, which is consistent with a fully ergodic reaction and also with the small efficiency. Ab initio molecular dynamics simulations corroborate this picture and indicate that the CO4˙(-) intermediate has a lifetime significantly above the ps regime.
Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase

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

Chan, Garnet Kin-Lic

2017-04-30

This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical clustermore » analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).« less
Antibody enhancement of free-flow electrophoresis

NASA Technical Reports Server (NTRS)

Cohly, H. H. P.; Morrison, Dennis R.; Atassi, M. Zouhair

1988-01-01

Specific T cell clones and antibodies (ABs) were developed to study the efficiency of purifying closely associated T cells using Continuous Flow Electrophoresis System. Enhanced separation is accomplished by tagging cells first with ABs directed against the antigenic determinants on the cell surface and then with ABs against the Fc portion of the first AB. This second AB protrudes sufficiently beyond the cell membrane and glycocalyx to become the major overall cell surface potential determinant and thus causes a reduction of electrophoretic mobility. This project was divided into three phases. Phase one included development of specific T cell clones and separation of these specific clones. Phase two extends these principles to the separation of T cells from spleen cells and immunized lymph node cells. Phase three applies this double antibody technique to the separation of T cytotoxic cells from bone marrow.
Experiments With Trapped Neutral Atoms

DTIC Science & Technology

2010-01-05

number of condensate atoms in the trap [11]. (a) i solitons (b) £ 10 \\QT>J — \\^y Darks -WW . ’ VrV Ground state A(|>=0 <* -^ Mr...interacting condensates leading to soliton formation for a relative phase of Pi. (b) The relative phase of two split condensates was monitored for various
Two-phase flow pressure drop and heat transfer during condensation in microchannels with uniform and converging cross-sections

NASA Astrophysics Data System (ADS)

Kuo, Ching Yi; Pan, Chin

2010-09-01

This study experimentally investigates steam condensation in rectangular microchannels with uniform and converging cross-sections and a mean hydraulic diameter of 135 µm. The steam flow in the microchannels was cooled by water cross-flowing along its bottom surface, which is different from other methods reported in the literature. The flow patterns, two-phase flow pressure drop and condensation heat transfer coefficient are determined. The microchannels with the uniform cross-section design have a higher heat transfer coefficient than those with the converging cross-section under condensation in the mist/annular flow regimes, although the latter work best for draining two-phase fluids composed of uncondensed steam and liquid water, which is consistent with the result of our previous study. From the experimental results, dimensionless correlations of condensation heat transfer for the mist and annular flow regions and a two-phase frictional multiplier are developed for the microchannels with both types of cross-section designs. The experimental data agree well with the obtained correlations, with the maximum mean absolute errors of 6.4% for the two-phase frictional multiplier and 6.0% for the condensation heat transfer.

Anomalous interfacial tension temperature dependence of condensed phase drops in magnetic fluids

NASA Astrophysics Data System (ADS)

Ivanov, Aleksey S.

2018-05-01

Interfacial tension temperature dependence σ(T) of the condensed phase (drop-like aggregates) in magnetic fluids undergoing field induced phase transition of the "gas-liquid" type was studied experimentally. Numerical analysis of the experimental data has revealed the anomalous (if compared to ordinary one-component fluids) behavior of the σ(T) function for all tested magnetic colloid samples: the condensed phase drops at high T ≈ 75 C exhibit higher σ(T) than the drops condensed at low T ≈ 20 C. The σ(T) behavior is explained by the polydispersity of magnetic colloids: at high T, only the largest colloidal particles are able to take part in the field induced condensation; thus, the increase of T causes the growth of the average particle diameters inside the drop-like aggregates, what in its turn results in the growth of σ(T). The result is confirmed by qualitative theoretical estimations and qualitative experimental observation of the condensed phase "evaporation" process after the applied magnetic field is removed: the drops that are formed due to capillary instability of the drop-like aggregates retract by one order of magnitude faster at high T, and the evaporation of the drops slows down at high T.
A Local Condensation Analysis Representing Two-phase Annular Flow in Condenser/radiator Capillary Tubes

NASA Technical Reports Server (NTRS)

Karimi, Amir

1991-01-01

NASA's effort for the thermal environmental control of the Space Station Freedom is directed towards the design, analysis, and development of an Active Thermal Control System (ATCS). A two phase, flow through condenser/radiator concept was baselined, as a part of the ATCS, for the radiation of space station thermal load into space. The proposed condenser rejects heat through direct condensation of ATCS working fluid (ammonia) in the small diameter radiator tubes. Analysis of the condensation process and design of condenser tubes are based on the available two phase flow models for the prediction of flow regimes, heat transfer, and pressure drops. The prediction formulas use the existing empirical relationships of friction factor at gas-liquid interface. An attempt is made to study the stability of interfacial waves in two phase annular flow. The formulation is presented of a stability problem in cylindrical coordinates. The contribution of fluid viscosity, surface tension, and transverse radius of curvature to the interfacial surface is included. A solution is obtained for Kelvin-Helmholtz instability problem which can be used to determine the critical and most dangerous wavelengths for interfacial waves.
The Structure of Liquid and Amorphous Hafnia.

PubMed

Gallington, Leighanne C; Ghadar, Yasaman; Skinner, Lawrie B; Weber, J K Richard; Ushakov, Sergey V; Navrotsky, Alexandra; Vazquez-Mayagoitia, Alvaro; Neuefeind, Joerg C; Stan, Marius; Low, John J; Benmore, Chris J

2017-11-10

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf-O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that show density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf-Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf-Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.
The Structure of Liquid and Amorphous Hafnia

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

Gallington, Leighanne; Ghadar, Yasaman; Skinner, Lawrie

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that showmore » density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.« less
The Structure of Liquid and Amorphous Hafnia

DOE PAGES

Gallington, Leighanne; Ghadar, Yasaman; Skinner, Lawrie; ...

2017-11-10

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that showmore » density has a strong effect on the polyhedral connectivity. The liquid shows a broad distribution of Hf–Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf–Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO 6,7 polyhedra resembling that observed in the monoclinic phase.« less
Ab initio calculation of proton-coupled electron transfer rates using the external-potential representation: A ubiquinol complex in solution

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

Yamamoto, Takeshi; Kato, Shigeki

2007-06-14

In quantum-mechanical/molecular-mechanical (QM/MM) treatment of chemical reactions in condensed phases, one solves the electronic Schroedinger equation for the solute (or an active site) under the electrostatic field from the environment. This Schroedinger equation depends parametrically on the solute nuclear coordinates R and the external electrostatic potential V. This fact suggests that one may use R and V as natural collective coordinates for describing the entire system, where V plays the role of collective solvent variables. In this paper such an (R,V) representation of the QM/MM canonical ensemble is described, with particular focus on how to treat charge transfer processes inmore » this representation. As an example, the above method is applied to the proton-coupled electron transfer of a ubiquinol analog with phenoxyl radical in acetonitrile solvent. Ab initio free-energy surfaces are calculated as functions of R and V using the reference interaction site model self-consistent field method, the equilibrium points and the minimum free-energy crossing point are located in the (R,V) space, and then the kinetic isotope effects (KIEs) are evaluated approximately. The results suggest that a stiffer proton potential at the transition state may be responsible for unusual KIEs observed experimentally for related systems.« less
Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor

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

Bylaska, Eric J.; Jacquelin, Mathias; De Jong, Wibe A.

2017-10-20

Ab-initio Molecular Dynamics (AIMD) methods are an important class of algorithms, as they enable scientists to understand the chemistry and dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. Many-core architectures such as the Intel® Xeon Phi™ processor are an interesting and promising target for these algorithms, as they can provide the computational power that is needed to solve interesting problems in chemistry. In this paper, we describe the efforts of refactoring the existing AIMD plane-wave method of NWChem from an MPI-only implementation to a scalable, hybrid code that employs MPI and OpenMP tomore » exploit the capabilities of current and future many-core architectures. We describe the optimizations required to get close to optimal performance for the multiplication of the tall-and-skinny matrices that form the core of the computational algorithm. We present strong scaling results on the complete AIMD simulation for a test case that simulates 256 water molecules and that strong-scales well on a cluster of 1024 nodes of Intel Xeon Phi processors. We compare the performance obtained with a cluster of dual-socket Intel® Xeon® E5–2698v3 processors.« less
A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations.

PubMed

Huang, Ming; Dissanayake, Thakshila; Kuechler, Erich; Radak, Brian K; Lee, Tai-Sung; Giese, Timothy J; York, Darrin M

2017-09-12

The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have difficulty modeling deoxyribose and ribose sugar ring puckers and thus limit their predictive value in the study of RNA and DNA systems. A method has been introduced in our previous work to improve the description of the sugar puckering conformational landscape that uses a multidimensional B-spline correction map (BMAP correction) for systems involving intrinsically coupled torsion angles. This method greatly improved the adiabatic potential energy surface profiles of DNA and RNA sugar rings relative to high-level ab initio methods even for highly problematic NDDO-based models. In the present work, a BMAP correction is developed, implemented, and tested in molecular dynamics simulations using the AM1/d-PhoT semiempirical Hamiltonian for biological phosphoryl transfer reactions. Results are presented for gas-phase adiabatic potential energy surfaces of RNA transesterification model reactions and condensed-phase QM/MM free energy surfaces for nonenzymatic and RNase A-catalyzed transesterification reactions. The results show that the BMAP correction is stable, efficient, and leads to improvement in both the potential energy and free energy profiles for the reactions studied, as compared with ab initio and experimental reference data. Exploration of the effect of the size of the quantum mechanical region indicates the best agreement with experimental reaction barriers occurs when the full CpA dinucleotide substrate is treated quantum mechanically with the sugar pucker correction.
Condensation of Forced Convection Two-Phase Flow in a Miniature Tube

NASA Technical Reports Server (NTRS)

Begg, E.; Faghri, A.; Krustalev, D.

1999-01-01

A physical/mathematical model of annular film condensation at the inlet of a miniature tube has been developed. In the model, the liquid flow is coupled with the vapor flow along the liquid-vapor interface through the interfacial temperature, heat flux, shear stress, and pressure jump conditions due to surface tension effects. The model predicts the shape of the liquid-vapor interface along the condenser and leads to the conclusion that there is complete condensation at a certain distance from the condenser inlet. The numerical results show that complete condensation of the incoming vapor is possible at comparatively low heat loads and that this is a special case of a more general condensation regime with two-phase bubbly flow downstream of the initial annular film condensation region. Observations from the flow visualization experiment confirm the existence and qualitative features of annular film condensation leading to the complete condensation phenomenon in a small diameter (3.25 mm) circular tube condenser.
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Mejia-Rodriguez, Daniel; Trickey, S. B.

2017-11-01

We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.
On the room-temperature phase diagram of high pressure hydrogen: an ab initio molecular dynamics perspective and a diffusion Monte Carlo study.

PubMed

Chen, Ji; Ren, Xinguo; Li, Xin-Zheng; Alfè, Dario; Wang, Enge

2014-07-14

The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier of the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.
Dynamics of inhomogeneous chiral condensates

NASA Astrophysics Data System (ADS)

Carlomagno, Juan Pablo; Krein, Gastão; Kroff, Daniel; Peixoto, Thiago

2018-01-01

We study the dynamics of the formation of inhomogeneous chirally broken phases in the final stages of a heavy-ion collision, with particular interest on the time scales involved in the formation process. The study is conducted within the framework of a Ginzburg-Landau time evolution, driven by a free energy functional motivated by the Nambu-Jona-Lasinio model. Expansion of the medium is modeled by one-dimensional Bjorken flow and its effect on the formation of inhomogeneous condensates is investigated. We also use a free energy functional from a nonlocal Nambu-Jona-Lasinio model which predicts metastable phases that lead to long-lived inhomogeneous condensates before reaching an equilibrium phase with homogeneous condensates.
Dynamics of Electronically Excited Species in Gaseous and Condensed Phase

DTIC Science & Technology

1989-12-01

heatbath models of condensed phase helium, (3) development of models of condensed phase hydrogen and (4) development of simulation procedures for solution... Modelling and Computer Experiments 93 Introduction 93 Monte Carlo Simulations of Helium Bubble States 94 Heatbath Models f6r Helium Bubble States 114...ILLUSTRATIONS 1 He-He* potential energy curves and couplings for two-state model . 40 2 Cross section for He(1P) quenching to He( 3S) 42 3 Opacity
Comparison of the solid-phase fragment condensation and phase-change approaches in the synthesis of salmon I calcitonin.

PubMed

Gatos, D; Tzavara, C

2001-02-01

Salmon I calcitonin was synthesized using both phase-change and conventional solid-phase fragment condensation (SPFC) approaches, utilizing the Rink amide linker (Fmoc-amido-2,4-dimethoxybenzyl-4-phenoxyacetic acid) combined with 2-chlorotrityl resin and the Fmoc/tBu(Trt)-based protection scheme. Phase-change synthesis, performed by the selective detachment of the fully protected C-terminal 22-mer peptide-linker from the resin and subsequent condensation in solution with the N-terminal 1-10 fragment, gave a product of slightly less purity (85 vs. 92%) than the corresponding synthesis on the solid-phase. In both cases salmon I calcitonin was easily obtained in high purity.
Space shuttle orbiter mechanical refrigeration system

NASA Technical Reports Server (NTRS)

Williams, J. L.

1974-01-01

A radiator/condenser was designed which is efficient in both condensation (refrigeration) and liquid phase (radiator) operating modes, including switchover from the refrigeration mode to the radiator mode and vice versa. A method for predicting the pressure drop of a condensing two-phase flow in zero-gravity was developed along with a method for predicting the flow regime which would prevail along the condensation path. The hybrid refrigeration system was assembled with the two radiator/condenser panels installed in a space environment simulator. The system was tested under both atmospheric and vacuum conditions. Results of the tests are presented.
interThermalPhaseChangeFoam-A framework for two-phase flow simulations with thermally driven phase change

NASA Astrophysics Data System (ADS)

Nabil, Mahdi; Rattner, Alexander S.

The volume-of-fluid (VOF) approach is a mature technique for simulating two-phase flows. However, VOF simulation of phase-change heat transfer is still in its infancy. Multiple closure formulations have been proposed in the literature, each suited to different applications. While these have enabled significant research advances, few implementations are publicly available, actively maintained, or inter-operable. Here, a VOF solver is presented (interThermalPhaseChangeFoam), which incorporates an extensible framework for phase-change heat transfer modeling, enabling simulation of diverse phenomena in a single environment. The solver employs object oriented OpenFOAM library features, including Run-Time-Type-Identification to enable rapid implementation and run-time selection of phase change and surface tension force models. The solver is packaged with multiple phase change and surface tension closure models, adapted and refined from earlier studies. This code has previously been applied to study wavy film condensation, Taylor flow evaporation, nucleate boiling, and dropwise condensation. Tutorial cases are provided for simulation of horizontal film condensation, smooth and wavy falling film condensation, nucleate boiling, and bubble condensation. Validation and grid sensitivity studies, interfacial transport models, effects of spurious currents from surface tension models, effects of artificial heat transfer due to numerical factors, and parallel scaling performance are described in detail in the Supplemental Material (see Appendix A). By incorporating the framework and demonstration cases into a single environment, users can rapidly apply the solver to study phase-change processes of interest.
Tachyon condensation due to domain-wall annihilation in Bose-Einstein condensates.

PubMed

Takeuchi, Hiromitsu; Kasamatsu, Kenichi; Tsubota, Makoto; Nitta, Muneto

2012-12-14

We show theoretically that a domain-wall annihilation in two-component Bose-Einstein condensates causes tachyon condensation accompanied by spontaneous symmetry breaking in a two-dimensional subspace. Three-dimensional vortex formation from domain-wall annihilations is considered a kink formation in subspace. Numerical experiments reveal that the subspatial dynamics obey the dynamic scaling law of phase-ordering kinetics. This model is experimentally feasible and provides insights into how the extra dimensions influence subspatial phase transition in higher-dimensional space.
The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2015-04-01

In this paper the Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model determines the partitioning of organic compounds between the gas and particle phases. It is designed to be modular with different user options depending on the computation time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption into the aqueous phase of particles, activity coefficients and phase separation). Each surrogate can be hydrophilic (condenses only into the aqueous phase of particles), hydrophobic (condenses only into the organic phases of particles) or both (condenses into both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC (UNIversal Functional group Activity Coefficient; Fredenslund et al., 1975) thermodynamic model for short-range interactions and with the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) parameterization for medium- and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium representation and a dynamic representation of organic aerosols (OAs). In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol is not at equilibrium with the gas phase because the organic phases could be semi-solid (very viscous liquid phase). The condensation-evaporation of organic compounds could then be limited by the diffusion in the organic phases due to the high viscosity. An implicit dynamic representation of secondary organic aerosols (SOAs) is available in SOAP with OAs divided into layers, the first layer being at the center of the particle (slowly reaches equilibrium) and the final layer being near the interface with the gas phase (quickly reaches equilibrium). Although this dynamic implicit representation is a simplified approach to model condensation-evaporation with a low number of layers and short CPU (central processing unit) time, it shows good agreements with an explicit representation of condensation-evaporation (no significant differences after a few hours of condensation).
Free energy landscape for glucose condensation reactions.

PubMed

Liu, Dajiang; Nimlos, Mark R; Johnson, David K; Himmel, Michael E; Qian, Xianghong

2010-12-16

Ab initio molecular dynamics and metadynamics simulations were used to determine the free energy surfaces (FES) for the acid catalyzed β-D-glucose condensation reaction. Protonation of C1-OH on the β-D-glucose, breakage of the C1-O1 bond, and the formation of C1 carbocation is the rate-limiting step. The effects of solvent on the reaction were investigated by determining the FES both in the absence and presence of solvent water. It was found that water played a critical role in these reactions. The reaction barrier for the proton-catalyzed glucose condensation reaction is solvent induced because of proton's high affinity for water. During these simulations, β-D-glucose conversion to α-d-glucose process via the C1 carbocation was also observed. The associated free energy change and activation barrier for this reaction were determined.
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

NASA Astrophysics Data System (ADS)

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; Huy Pham, C.; Riera, Marc; Moberg, Daniel R.; Morales, Miguel A.; Knight, Chris; Götz, Andreas W.; Paesani, Francesco

2016-11-01

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.

Production of higher quality bio-oils by in-line esterification of pyrolysis vapor

DOEpatents

Hilten, Roger Norris; Das, Keshav; Kastner, James R; Bibens, Brian P

2014-12-02

The disclosure encompasses in-line reactive condensation processes via vapor phase esterification of bio-oil to decease reactive species concentration and water content in the oily phase of a two-phase oil, thereby increasing storage stability and heating value. Esterification of the bio-oil vapor occurs via the vapor phase contact and subsequent reaction of organic acids with ethanol during condensation results in the production of water and esters. The pyrolysis oil product can have an increased ester content and an increased stability when compared to a condensed pyrolysis oil product not treated with an atomized alcohol.
Towards ab initio Calculations with the Dynamical Vertex Approximation

NASA Astrophysics Data System (ADS)

Galler, Anna; Kaufmann, Josef; Gunacker, Patrik; Pickem, Matthias; Thunström, Patrik; Tomczak, Jan M.; Held, Karsten

2018-04-01

While key effects of the many-body problem — such as Kondo and Mott physics — can be understood in terms of on-site correlations, non-local fluctuations of charge, spin, and pairing amplitudes are at the heart of the most fascinating and unresolved phenomena in condensed matter physics. Here, we review recent progress in diagrammatic extensions to dynamical mean-field theory for ab initio materials calculations. We first recapitulate the quantum field theoretical background behind the two-particle vertex. Next we discuss latest algorithmic advances in quantum Monte Carlo simulations for calculating such two-particle quantities using worm sampling and vertex asymptotics, before giving an introduction to the ab initio dynamical vertex approximation (AbinitioDΓA). Finally, we highlight the potential of AbinitioDΓA by detailing results for the prototypical correlated metal SrVO3.
Convective heat transfer measurements in a vapour-liquid-liquid three-phase direct contact heat exchanger

NASA Astrophysics Data System (ADS)

Mahood, Hameed B.; Campbell, A. N.; Baqir, Ali Sh.; Sharif, A. O.; Thorpe, R. B.

2018-06-01

Energy usage is increasing around the world due to the continued development of technology, and population growth. Solar energy is a promising low-grade energy resource that can be harvested and utilised in different applications, such solar heater systems, which are used in both domestic and industrial settings. However, the implementation of an efficient energy conversion system or heat exchanger would enhance such low-grade energy processes. The direct contact heat exchanger could be the right choice due to its ability to efficiently transfer significant amounts of heat, simple design, and low cost. In this work, the heat transfer associated with the direct contact condensation of pentane vapour bubbles in a three-phase direct contact condenser is investigated experimentally. Such a condenser could be used in a cycle with a solar water heater and heat recovery systems. The experiments on the steady state operation of the three-phase direct contact condenser were carried out using a short Perspex tube of 70 cm in total height and an internal diameter of 4 cm. Only a height of 48 cm was active as the direct contact condenser. Pentane vapour, (the dispersed phase) with three different initial temperatures (40° C, 43.5° C and 47.5° C) was directly contacted with water (the continuous phase) at 19° C. The experimental results showed that the total heat transfer rate per unit volume along the direct contact condenser gradually decreased upon moving higher up the condenser. Additionally, the heat transfer rate increases with increasing mass flow rate ratio, but no significant effect on the heat transfer rate of varying the initial temperature of the dispersed phase was seen. Furthermore, both the outlet temperature of the continuous phase and the void fraction were positively correlated with the total heat transfer rate per unit volume, with no considerable effect of the initial temperature difference between the dispersed and continuous phases.
Convective heat transfer measurements in a vapour-liquid-liquid three-phase direct contact heat exchanger

NASA Astrophysics Data System (ADS)

Mahood, Hameed B.; Campbell, A. N.; Baqir, Ali Sh.; Sharif, A. O.; Thorpe, R. B.

2017-12-01

Energy usage is increasing around the world due to the continued development of technology, and population growth. Solar energy is a promising low-grade energy resource that can be harvested and utilised in different applications, such solar heater systems, which are used in both domestic and industrial settings. However, the implementation of an efficient energy conversion system or heat exchanger would enhance such low-grade energy processes. The direct contact heat exchanger could be the right choice due to its ability to efficiently transfer significant amounts of heat, simple design, and low cost. In this work, the heat transfer associated with the direct contact condensation of pentane vapour bubbles in a three-phase direct contact condenser is investigated experimentally. Such a condenser could be used in a cycle with a solar water heater and heat recovery systems. The experiments on the steady state operation of the three-phase direct contact condenser were carried out using a short Perspex tube of 70 cm in total height and an internal diameter of 4 cm. Only a height of 48 cm was active as the direct contact condenser. Pentane vapour, (the dispersed phase) with three different initial temperatures (40° C, 43.5° C and 47.5° C) was directly contacted with water (the continuous phase) at 19° C. The experimental results showed that the total heat transfer rate per unit volume along the direct contact condenser gradually decreased upon moving higher up the condenser. Additionally, the heat transfer rate increases with increasing mass flow rate ratio, but no significant effect on the heat transfer rate of varying the initial temperature of the dispersed phase was seen. Furthermore, both the outlet temperature of the continuous phase and the void fraction were positively correlated with the total heat transfer rate per unit volume, with no considerable effect of the initial temperature difference between the dispersed and continuous phases.
Ionic Liquid Fuels for Chemical Propulsion

DTIC Science & Technology

2016-10-31

nucleophilicity in the ionic liquid is critical. Both gas -phase and condensed-phase (CPCM-GIL) density functional theory calculations support the...stability trends in dialkylimidazolium ionic liquids and could be used as a higher accuracy method than the gas -phase DFT approach for predicting thermal...stabilities of ionic liquids in general. One important finding from the comparison of the gas -phase basicities relative to the GIL condensed- phase
Scale Resistant Heat Exchanger for Low Temperature Geothermal Binary Cycle Power Plant

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

Hays, Lance G.

2014-11-18

Phase 1 of the investigation of improvements to low temperature geothermal power systems was completed. The improvements considered were reduction of scaling in heat exchangers and a hermetic turbine generator (eliminating seals, seal system, gearbox, and lube oil system). A scaling test system with several experiments was designed and operated at Coso geothermal resource with brine having a high scaling potential. Several methods were investigated at the brine temperature of 235 ºF. One method, circulation of abradable balls through the brine passages, was found to substantially reduce scale deposits. The test heat exchanger was operated with brine outlet temperatures asmore » low as 125 ºF, which enables increased heat input available to power conversion systems. For advanced low temperature cycles, such as the Variable Phase Cycle (VPC) or Kalina Cycle, the lower brine temperature will result in a 20-30% increase in power production from low temperature resources. A preliminary design of an abradable ball system (ABS) was done for the heat exchanger of the 1 megawatt VPC system at Coso resource. The ABS will be installed and demonstrated in Phase 2 of this project, increasing the power production above that possible with the present 175 ºF brine outlet limit. A hermetic turbine generator (TGH) was designed and manufacturing drawings produced. This unit will use the working fluid (R134a) to lubricate the bearings and cool the generator. The 200 kW turbine directly drives the generator, eliminating a gearbox and lube oil system. Elimination of external seals eliminates the potential of leakage of the refrigerant or hydrocarbon working fluids, resulting in environmental improvement. A similar design has been demonstrated by Energent in an ORC waste heat recovery system. The existing VPC power plant at Coso was modified to enable the “piggyback” demonstration of the TGH. The existing heat exchanger, pumps, and condenser will be operated to provide the required process conditions for the TGH demonstration. Operation of the TGH with and without the ABS system will demonstrate an increase in geothermal resource productivity for the VPC from 1 MW/(million lb) of brine to 1.75 MW/(million lb) of brine, a 75% increase.« less
Freeze-Tolerant Condensers

NASA Technical Reports Server (NTRS)

Crowley, Christopher J.; Elkouhk, Nabil

2004-01-01

Two condensers designed for use in dissipating heat carried by working fluids feature two-phase, self-adjusting configurations such that their working lengths automatically vary to suit their input power levels and/or heat-sink temperatures. A key advantage of these condensers is that they can function even if the temperatures of their heat sinks fall below the freezing temperatures of their working fluids and the fluids freeze. The condensers can even be restarted from the frozen condition. The top part of the figure depicts the layout of the first condenser. A two-phase (liquid and vapor) condenser/vapor tube is thermally connected to a heat sink typically, a radiatively or convectively cooled metal panel. A single-phase (liquid) condensate-return tube (return artery) is also thermally connected to the heat sink. At intervals along their lengths, the condenser/vapor tube and the return artery are interconnected through porous plugs. This condenser configuration affords tolerance of freezing, variable effective thermal conductance (such that the return temperature remains nearly constant, independently of the ultimate sink temperature), and overall pressure drop smaller than it would be without the porous interconnections. An additional benefit of this configuration is that the condenser can be made to recover from the completely frozen condition either without using heaters, or else with the help of heaters much smaller than would otherwise be needed. The second condenser affords the same advantages and is based on a similar principle, but it has a different configuration that affords improved flow of working fluid, simplified construction, reduced weight, and faster recovery from a frozen condition.
Stepwise Bose-Einstein Condensation in a Spinor Gas.

PubMed

Frapolli, C; Zibold, T; Invernizzi, A; Jiménez-García, K; Dalibard, J; Gerbier, F

2017-08-04

We observe multistep condensation of sodium atoms with spin F=1, where the different Zeeman components m_{F}=0,±1 condense sequentially as the temperature decreases. The precise sequence changes drastically depending on the magnetization m_{z} and on the quadratic Zeeman energy q (QZE) in an applied magnetic field. For large QZE, the overall structure of the phase diagram is the same as for an ideal spin-1 gas, although the precise locations of the phase boundaries are significantly shifted by interactions. For small QZE, antiferromagnetic interactions qualitatively change the phase diagram with respect to the ideal case, leading, for instance, to condensation in m_{F}=±1, a phenomenon that cannot occur for an ideal gas with q>0.
[Relationships of positive and negative affectivity to sleep quality in Japanese civil servants: 3-year follow-up study].

PubMed

Saeki, Urara; Nasermoaddeli, Ali; Sekine, Michikazu; Kagamimori, Sadanobu

2008-11-01

We conducted this longitudinal study to evaluate the relationships of positive and negative affectivity (Affect Balance Scale) to sleep quality among civil servants. For this study we evaluated 827 civil servants of T city in Toyama prefecture in the springs of 2001 (Baseline) and 2004 with complete information in both phases of the study. Based on the median score at each phase, we divided Affect Balance Scale (ABS) scores into high and low groups. We conducted logistic regression analysis to determine the odds ratios (OR) of 3-yr follow-up sleep quality by baseline and follow-up ABS scores. After adjusting for baseline sleep quality scores, age, sex, employment, job strain, and exercise habits, participants who had high ABS scores were more likely (OR: 3.13, 95% confidence interval (CI): 1.78-5.53) to have better sleep quality than those with low ABS scores at both phases. In addition, participants with low ABS scores at baseline and high ABS scores 3 yr later had better sleep quality (OR: 1.81, 95%CI: 1.02-3.20) than those with low ABS scores at both phases. These findings substantiate the relationships of positive and negative affectivity to sleep quality. Improving the affect balance condition as well as maintaining good affect balance condition may be important determinants of sleep quality in civil servants.
Flying Cages in Traveling Wave Ion Mobility: Influence of the Instrumental Parameters on the Topology of the Host-Guest Complexes

NASA Astrophysics Data System (ADS)

Carroy, Glenn; Lemaur, Vincent; Henoumont, Céline; Laurent, Sophie; De Winter, Julien; De Pauw, Edwin; Cornil, Jérôme; Gerbaux, Pascal

2018-01-01

Supramolecular mass spectrometry has emerged in the last decade as an orthogonal method to access, at the molecular level, the structures of noncovalent complexes extracted from the condensed phase to the rarefied gas phase using electrospray ionization. It is often considered that the soft nature of the ESI source confers to the method the capability to generate structural data comparable to those in the condensed phase. In the present paper, using the ammonium ion/cucurbituril combination as a model system, we investigate using ion mobility and computational chemistry the influence of the instrumental parameters on the topology, i.e., internal versus external association, of gaseous host/guest complex ions. MS and theoretical data are confronted to condensed phase data derived from nuclear magnetic resonance spectroscopy to assess whether the instrumental parameters can play an insidious role when trying to derive condensed phase data from mass spectrometry results. [Figure not available: see fulltext.
Thermodynamic properties of gas-condensate system with abnormally high content of heavy hydrocarbons

NASA Astrophysics Data System (ADS)

Zanochuev, S. A.; Shabarov, A. B.; Podorozhnikov, S. Yu; Zakharov, A. A.

2018-05-01

Gas-condensate systems (GCS) with an abnormally high content of heavy hydrocarbons are characterized by a sharp change in both phase and component compositions with an insignificant decrease in pressure below the start pressure of the phase transitions (the beginning of condensation). Calculation methods for describing the phase behavior of such systems are very sensitive to the quality of the initial information. The uncertainty of the input data leads not only to significant errors in the forecast of phase compositions, but also to an incorrect phase state estimation of the whole system. The research presents the experimental thermodynamic parameters of the GCS of the BT reservoirs on the Beregovoye field, obtained at the phase equilibrium facility. The data contribute to the adaptation of the calculated models of the phase behavior of the GCS with a change in pressure.
Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

DOE PAGES

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-24

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less
Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations.

PubMed

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J

2018-04-28

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s -1 ) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.
Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

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

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-Molecular Dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients; we use this approach to examine atomic condensation onto 6-56 atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity ( v) between atom and cluster andmore » the initial impact parameter ( b). In all cases there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms, and for 14 atom and 28 atom Mg clusters, as cluster equilibration temperature increases the condensation rate coefficient drops to values below the hard sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (> 1000 m s -1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). In conclusion, the presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.« less
Condensation and dissociation rates for gas phase metal clusters from molecular dynamics trajectory calculations

NASA Astrophysics Data System (ADS)

Yang, Huan; Goudeli, Eirini; Hogan, Christopher J.

2018-04-01

In gas phase synthesis systems, clusters form and grow via condensation, in which a monomer binds to an existing cluster. While a hard-sphere equation is frequently used to predict the condensation rate coefficient, this equation neglects the influences of potential interactions and cluster internal energy on the condensation process. Here, we present a collision rate theory-molecular dynamics simulation approach to calculate condensation probabilities and condensation rate coefficients. We use this approach to examine atomic condensation onto 6-56-atom Au and Mg clusters. The probability of condensation depends upon the initial relative velocity (v) between atom and cluster and the initial impact parameter (b). In all cases, there is a well-defined region of b-v space where condensation is highly probable, and outside of which the condensation probability drops to zero. For Au clusters with more than 10 atoms, we find that at gas temperatures in the 300-1200 K range, the condensation rate coefficient exceeds the hard-sphere rate coefficient by a factor of 1.5-2.0. Conversely, for Au clusters with 10 or fewer atoms and for 14- and 28-atom Mg clusters, as cluster equilibration temperature increases, the condensation rate coefficient drops to values below the hard-sphere rate coefficient. Calculations also yield the self-dissociation rate coefficient, which is found to vary considerably with gas temperature. Finally, calculations results reveal that grazing (high b) atom-cluster collisions at elevated velocity (>1000 m s-1) can result in the colliding atom rebounding (bounce) from the cluster surface or binding while another atom dissociates (replacement). The presented method can be applied in developing rate equations to predict material formation and growth rates in vapor phase systems.
Heat-transfer characteristics of the R113 annular two-phase closed thermosyphon - Heat transfer in the condenser

NASA Astrophysics Data System (ADS)

Maezawa, Saburo; Tsuchida, Akira; Takuma, Masao

1988-08-01

Visual observation of flow patterns in the condenser and heat transfer measurements were conducted for heat transfer rate ranges of 18-800 W using a vertical annular device with various quantities of R113 as a working fluid. As a result of visual observations, it was shown that ripples (interfacial waves) were generated on the condensate film surface when the condensate film Reynolds number exceeded approximately 20, and the condensation heat transfer was prompted. A simple theoretical analysis was presented in which the effects of interfacial waves and vapor drag were both considered. This analysis agreed very well with experimental results when the working fluid quantity was small enough so that the two-phase mixture generated by boiling the working fluid did not reach the condenser. The effects of interfacial waves and vapor drag on condensation heat transfer were also investigated theoretically.
The structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH 3BH 3)(H 2) x(x = 1.5) compound

DOE PAGES

Lin, Yu; Welchman, Evan; Thonhauser, Timo; ...

2017-03-15

Combining X-ray diffraction, Raman spectroscopy, and ab initio simulations we characterize an extremely hydrogen-rich phase with the chemical formula (NH 3BH 3)(H 2) x (x = 1.5). This phase was formed by compressing ammonia borane (AB, NH 3BH 3) in an environment with an excess of molecular hydrogen (H 2). This compound can store a total of 26.8 wt% hydrogen, both as molecular hydrogen and chemically bonded hydrogen in AB, making it one of the most hydrogen-rich solids currently known. The new compound possesses a layered AB structure where additional H 2 molecules reside in channels created through the weavingmore » of AB layers. The unconventional dihydrogen bonding network of the new compound is significantly modified from its parent AB phase and contains H•••H contacts between adjacent AB molecules and between AB and H 2 molecules. H–H can be either a proton donor or a proton acceptor that forms new types of dihydrogen bonding with the host AB molecules, which are depicted as H–H•••H–B or H–H•••H–N, respectively. Furthermore, this study not only demonstrates the strategy and the promise of using pressure for new material synthesis, but also unleashes the power of combining experiments and ab initio calculations for elucidating novel structures and unusual bonding configurations in dense low-Z materials.« less
The structure and unconventional dihydrogen bonding of a pressure-stabilized hydrogen-rich (NH 3BH 3)(H 2) x(x = 1.5) compound

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

Lin, Yu; Welchman, Evan; Thonhauser, Timo

Combining X-ray diffraction, Raman spectroscopy, and ab initio simulations we characterize an extremely hydrogen-rich phase with the chemical formula (NH 3BH 3)(H 2) x (x = 1.5). This phase was formed by compressing ammonia borane (AB, NH 3BH 3) in an environment with an excess of molecular hydrogen (H 2). This compound can store a total of 26.8 wt% hydrogen, both as molecular hydrogen and chemically bonded hydrogen in AB, making it one of the most hydrogen-rich solids currently known. The new compound possesses a layered AB structure where additional H 2 molecules reside in channels created through the weavingmore » of AB layers. The unconventional dihydrogen bonding network of the new compound is significantly modified from its parent AB phase and contains H•••H contacts between adjacent AB molecules and between AB and H 2 molecules. H–H can be either a proton donor or a proton acceptor that forms new types of dihydrogen bonding with the host AB molecules, which are depicted as H–H•••H–B or H–H•••H–N, respectively. Furthermore, this study not only demonstrates the strategy and the promise of using pressure for new material synthesis, but also unleashes the power of combining experiments and ab initio calculations for elucidating novel structures and unusual bonding configurations in dense low-Z materials.« less
Spectroscopic and computational studies of matrix-isolated iso-CHBr{sub 3}: Structure, properties, and photochemistry of iso-bromoform

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

George, Lisa; Kalume, Aimable; Wagner, James

Iso-polyhalomethanes are known reactive intermediates that play a pivotal role in the photochemistry of halomethanes in condensed phases. In this work, iso-bromoform (iso-CHBr{sub 3}) and its deuterated isotopomer were characterized by matrix isolation infrared and UV/visible spectroscopy, supported by ab initio and density functional theory calculations, to further probe the structure, spectroscopy, and photochemistry of this important intermediate. Selected wavelength laser irradiation of CHBr{sub 3} isolated in Ar or Ne matrices at {approx}5 K yielded iso-CHBr{sub 3}; the observed infrared and UV/visible absorptions are in excellent agreement with computational predictions, and the energies of various stationary points on the CHBr{submore » 3} potential energy surface were characterized computationally using high-level methods in combination with correlation consistent basis sets. These calculations show that, while the corresponding minima lie {approx}200 kJ/mol above the global CHBr{sub 3} minimum, the isomer is bound by some 60 kJ/mol in the gas phase with respect to the CHBr{sub 2}+ Br asymptote. The photochemistry of iso-CHBr{sub 3} was investigated by selected wavelength laser irradiation into the intense S{sub 0}{yields} S{sub 3} transition, which resulted in back photoisomerization to CHBr{sub 3}. Intrinsic reaction coordinate calculations confirmed the existence of a first-order saddle point connecting the two isomers, which lies energetically below the threshold of the radical channel. Subsequently, natural bond orbital analysis and natural resonance theory were used to characterize the important resonance structures of the isomer and related stationary points, which demonstrate that the isomerization transition state represents a crossover from dominantly covalent to dominantly ionic bonding. In condensed phases, the ion-pair dominated isomerization transition state structure is preferentially stabilized, so that the barrier to isomerization is lowered.« less
Thermodynamics and Dynamics of Bose condensation in a quasi-homogeneous gas

NASA Astrophysics Data System (ADS)

Navon, Nir; Schmidutz, Tobias; Gotlibovych, Igor; Gaunt, Alexander; Robert-de-Saint-Vincent, Martin; Smith, Robert; Hadzibabic, Zoran

2014-05-01

We present an experimental study of the thermodynamics and dynamics of Bose-Einstein condensation (BEC) in an optical-box trap. We first characterize the critical point for BEC, and observe saturation of the thermal component in a partially condensed cloud, in agreement with Einstein's textbook picture of a purely statistical phase transition. We also observed the quantum Joule-Thomson effect, namely isoenthalpic cooling of a non-interacting gas. We then investigate the dynamics of Bose condensation in the box potential following a rapid temperature quench through the phase transition, and focus on the time-evolution of the condensed fraction, the coherence length and the mean-field shift, that we probe via Bragg spectroscopy.

Interfacial condensation induced by sub-cooled liquid jet

NASA Astrophysics Data System (ADS)

Rame, Enrique; Balasubramaniam, R.

2016-11-01

When a sub-cooled liquid jet impinges on the free surface between a liquid and its vapor, vapor will condense at a rate dependent on the sub-cooling, the jet strength and fluid properties. In 1966 and during the examination of a different type of condensation flow, Shekriladeze found an approximate result, valid at large condensation rates, that decouples the flow in the liquid phase from that of the vapor, without putting it in the context of a formal asymptotic approximation. In this talk we will develop an asymptotic approximation that contains Shekriladze's result, and extend the calculations to the case when a non-condensable gas is present in the vapor phase.
Theoretical Studies of the Extra-terrestrial Chemistry of Biogenic Elements and Compounds

NASA Technical Reports Server (NTRS)

Woon, David E.

2003-01-01

Results are presented on the following:(A) Ab initio quantum chemical studies of reactions in astrophysical ices.Theoretical electronic structure calculations were used to investigate reactions between formaldehyde (H2CO) and both hydrogen cyanide (HCN) and isocyanide (HNC) in search of other favorable reactions such as ammonia-formaldehyde addition, which was found in a recent theoretical study to be strongly enhanced when it occurs within cold ices.The present study examines further reactions between this product and H2CO in ices.(B) Heterogeneous hydrogenation of CO and H2CO on icy grain mantles.Formaldehyde (H2CO) and methanol (CH30H) are thought to be produced in the interstellar medium by the successive hydrogenation of carbon monoxide (CO) on grain surfaces. In the gas phase, the steps in which H adds to CO and H2CO possess modest barriers and are too inefficient to account for the observed abundances. Recent laboratory work has confirmed that formaldehyde and methanol are formed when H atoms are deposited on CO ice at 12 K. The present study employed ab initio quantum chemical calculations to investigate the impact of water ice on the sequential hydrogenation of CO.(C) Ice-bound condensed-phase reactions involving formic acid (HCOOH), methylenimine (CH2NH), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), and ammonia ( 3) were investigated in order to characterize possible pathways to larger organic species that are efficient at the cold temperatures prevalent in cometary nuclei and the interstellar medium. (D) Pathways to glycine and other amino acids in ultraviolet-irradiated ices determined via quantum chemical modeling.(E) Photoionization in ultraviolet processing of astrophysical ice analogs at cryogenic temperatures.
FORMATION OF POLYCYCLIC AROMATIC HYDROCARBONS AND CARBONACEOUS SOLIDS IN GAS-PHASE CONDENSATION EXPERIMENTS

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

Jaeger, C.; Huisken, F.; Henning, Th.

2009-05-01

Carbonaceous grains represent a major component of cosmic dust. In order to understand their formation pathways, they have been prepared in the laboratory by gas-phase condensation reactions such as laser pyrolysis and laser ablation. Our studies demonstrate that the temperature in the condensation zone determines the formation pathway of carbonaceous particles. At temperatures lower than 1700 K, the condensation by-products are mainly polycyclic aromatic hydrocarbons (PAHs) that are also the precursors or building blocks for the condensing soot grains. The low-temperature condensates contain PAH mixtures that are mainly composed of volatile three to five ring systems. At condensation temperatures highermore » than 3500 K, fullerene-like carbon grains and fullerene compounds are formed. Fullerene fragments or complete fullerenes equip the nucleating particles. Fullerenes can be identified as soluble components. Consequently, condensation products in cool and hot astrophysical environments such as cool and hot asymptotic giant branch stars or Wolf-Rayet stars should be different and should have distinct spectral properties.« less
Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

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

Jacquelin, Mathias; De Jong, Wibe A.; Bylaska, Eric J.

2017-07-03

The Ab Initio Molecular Dynamics (AIMD) method allows scientists to treat the dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. This extremely important method has tremendous computational requirements, because the electronic Schr¨odinger equation, approximated using Kohn-Sham Density Functional Theory (DFT), is solved at every time step. With the advent of manycore architectures, application developers have a significant amount of processing power within each compute node that can only be exploited through massive parallelism. A compute intensive application such as AIMD forms a good candidate to leverage this processing power. In this paper, wemore » focus on adding thread level parallelism to the plane wave DFT methodology implemented in NWChem. Through a careful optimization of tall-skinny matrix products, which are at the heart of the Lagrange multiplier and nonlocal pseudopotential kernels, as well as 3D FFTs, our OpenMP implementation delivers excellent strong scaling on the latest Intel Knights Landing (KNL) processor. We assess the efficiency of our Lagrange multiplier kernels by building a Roofline model of the platform, and verify that our implementation is close to the roofline for various problem sizes. Finally, we present strong scaling results on the complete AIMD simulation for a 64 water molecules test case, that scales up to all 68 cores of the Knights Landing processor.« less
Flow Boiling and Condensation Experiment (FBCE) for the International Space Station

NASA Technical Reports Server (NTRS)

Mudawar, Issam; Hasan, Mohammad M.; Kharangate, Chirag; O'Neill, Lucas; Konishi, Chris; Nahra, Henry; Hall, Nancy; Balasubramaniam, R.; Mackey, Jeffrey

2015-01-01

The proposed research aims to develop an integrated two-phase flow boiling/condensation facility for the International Space Station (ISS) to serve as primary platform for obtaining two-phase flow and heat transfer data in microgravity.
The M Phase Kinase Greatwall (Gwl) Promotes Inactivation of PP2A/B55δ, a Phosphatase Directed Against CDK Phosphosites

PubMed Central

Castilho, Priscila V.; Williams, Byron C.; Mochida, Satoru; Zhao, Yong

2009-01-01

We have previously shown that Greatwall kinase (Gwl) is required for M phase entry and maintenance in Xenopus egg extracts. Here, we demonstrate that Gwl plays a crucial role in a novel biochemical pathway that inactivates, specifically during M phase, “antimitotic” phosphatases directed against phosphorylations catalyzed by cyclin-dependent kinases (CDKs). A major component of this phosphatase activity is heterotrimeric PP2A containing the B55δ regulatory subunit. Gwl is activated during M phase by Cdk1/cyclin B (MPF), but once activated, Gwl promotes PP2A/B55δ inhibition with no further requirement for MPF. In the absence of Gwl, PP2A/B55δ remains active even when MPF levels are high. The removal of PP2A/B55δ corrects the inability of Gwl-depleted extracts to enter M phase. These findings support the hypothesis that M phase requires not only high levels of MPF function, but also the suppression, through a Gwl-dependent mechanism, of phosphatase(s) that would otherwise remove MPF-driven phosphorylations. PMID:19793917
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches.

PubMed

Antipov, Sergey V; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2017-11-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research "Molecular Ultrafast Science and Technology," are presented: These include Bohmian dynamics description of the collision of H with H 2 , local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase.
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

PubMed Central

Antipov, Sergey V.; Bhattacharyya, Swarnendu; El Hage, Krystel; Xu, Zhen-Hao; Meuwly, Markus; Rothlisberger, Ursula; Vaníček, Jiří

2018-01-01

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quantum, semiclassical, and classical approaches to describe the ultrafast molecular dynamics, including the multiconfiguration time-dependent Hartree method, Bohmian dynamics, local control theory, semiclassical thawed Gaussian approximation, phase averaging, dephasing representation, molecular mechanics with proton transfer, and multipolar force fields. In addition to the general overview, some focus is given to the description of nuclear quantum effects and to the direct dynamics, in which the ab initio energies and forces acting on the nuclei are evaluated on the fly. Several practical applications, performed within the framework of the Swiss National Center of Competence in Research “Molecular Ultrafast Science and Technology,” are presented: These include Bohmian dynamics description of the collision of H with H2, local control theory applied to the photoinduced ultrafast intramolecular proton transfer, semiclassical evaluation of vibrationally resolved electronic absorption, emission, photoelectron, and time-resolved stimulated emission spectra, infrared spectroscopy of H-bonding systems, and multipolar force fields applications in the condensed phase. PMID:29376107
Condensation and single-phase heat transfer coefficient and flow regime visualization in microchannel tubes for HFC-134A

NASA Astrophysics Data System (ADS)

Wang, Wei-Wen William

This dissertation is to document experimental, local condensation and single-phase heat transfer and flow data of the minute diameter, microchannel tube and to develop correlation methods for optimizing the design of horizontal-microchannel condensers. It is essential to collect local data as the condensation progresses through several different flow patterns, since as more liquid is formed, the mechanism conducting heat transfer and flow is also changing. Therefore, the identification of the flow pattern is as important as the thermal and dynamic data. The experimental results were compared with correlation and flow regime maps from literature. The experiment using refrigerant HFC-134a in flat, multi-port aluminum tubing with 1.46mm hydraulic diameter was conducted. The characteristic of single-phase friction can be described with the analytical solution of square channel. The Gnielinski correlation provided good prediction of single-phase turbulent flow heat transfer. Higher mass fluxes and qualities resulted in increased condensation heat transfer and were more effective in the shear-dominated annular flow. The effect of temperature gradient from wall to refrigerant attributed profoundly in the gravity-dominated wavy/slug flow. Two correlation based on different flow mechanisms were developed for specified flow regimes. Finally, an asymptotic correlation was successfully proposed to account for the entire data regardless of flow patterns. Data taken from experiment and observations obtained from flow visualization, resulted in a better understanding of the physics in microchannel condensation, optimized designs in the microchannel condensers are now possible.
Phase-driven collapse of the Cooper condensate in a nanosized superconductor

NASA Astrophysics Data System (ADS)

Ronzani, Alberto; D'Ambrosio, Sophie; Virtanen, Pauli; Giazotto, Francesco; Altimiras, Carles

2017-12-01

Superconductivity can be understood in terms of a phase transition from an uncorrelated electron gas to a condensate of Cooper pairs in which the relative phases of the constituent electrons are coherent over macroscopic length scales. The degree of correlation is quantified by a complex-valued order parameter, whose amplitude is proportional to the strength of the pairing potential in the condensate. Supercurrent-carrying states are associated with nonzero values of the spatial gradient of the phase. The pairing potential and several physical observables of the Cooper condensate can be manipulated by means of temperature, current bias, dishomogeneities in the chemical composition, or application of a magnetic field. Here we show evidence of complete suppression of the energy gap in the local density of quasiparticle states (DOS) of a superconducting nanowire upon establishing a phase difference equal to π over a length scale comparable to the superconducting coherence length. These observations are consistent with a complete collapse of the pairing potential in the center of the wire, in accordance with theoretical modeling based on the quasiclassical theory of superconductivity in diffusive systems. Our spectroscopic data, fully exploring the phase-biased states of the condensate, highlight the profound effect that extreme phase gradients exert on the amplitude of the pairing potential. Moreover, the sharp magnetic response (up to 27 mV/Φ0) observed near the onset of the superconducting gap collapse regime is exploited to realize magnetic flux detectors with noise-equivalent resolution as low as 260 n Φ0/√{Hz} .
Gas-Liquid Processing in Microchannels

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

TeGrotenhuis, Ward E.; Stenkamp, Victoria S.; Twitchell, Alvin

Processing gases and liquids together in microchannels having at least one dimension <1 mm has unique advantages for rapid heat and mass transfer. One approach for managing the two phases is to use porous structures as wicks within microchannels to segregate the liquid phase from the gas phase. Gas-liquid processing is accomplished by providing a gas flow path and inducing flow of the liquid phase through or along the wick under an induced pressure gradient. A variety of unit operations are enabled, including phase separation, partial condensation, absorption, desorption, and distillation. Results are reported of an investigation of microchannel phasemore » separation in a transparent, single-channel device. Next, heat exchange is integrated with the microchannel wick approach to create a partial condenser that also separates the condensate. Finally, the scale-up to a multi-channel phase separator is described.« less
Condensed phase preparation of 2,3-pentanedione

DOEpatents

Miller, Dennis J.; Perry, Scott M.; Fanson, Paul T.; Jackson, James E.

1998-01-01

A condensed phase process for the preparation of purified 2,3-pentanedione from lactic acid and an alkali metal lactate is described. The process uses elevated temperatures between about 200.degree. to 360.degree. C. for heating a reaction mixture of lactic acid and an alkali metal lactate to produce the 2,3-pentanedione in a reaction vessel. The 2,3-pentanedione produced is vaporized from the reaction vessel and condensed with water.
Condensed phase preparation of 2,3-pentanedione

DOEpatents

Miller, D.J.; Perry, S.M.; Fanson, P.T.; Jackson, J.E.

1998-11-03

A condensed phase process for the preparation of purified 2,3-pentanedione from lactic acid and an alkali metal lactate is described. The process uses elevated temperatures between about 200 to 360 C for heating a reaction mixture of lactic acid and an alkali metal lactate to produce the 2,3-pentanedione in a reaction vessel. The 2,3-pentanedione produced is vaporized from the reaction vessel and condensed with water. 5 figs.
Aging effect on the pigment composition and color of Vitis vinifera L. Cv. Tannat wines. Contribution of the main pigment families to wine color.

PubMed

Boido, Eduardo; Alcalde-Eon, Cristina; Carrau, Francisco; Dellacassa, Eduardo; Rivas-Gonzalo, Julian C

2006-09-06

Red wines made from Vitis vinifera L. cv. Tannat grapes are known to possess high contents of tannins and intense color, features that are responsible for the originality of these wines. This work aimed to study the evolution of the pigment composition and CIELAB color parameters as Tannat wines become older, as well as to establish the contribution to wine color of the main pigment families. Tannat wines produced in Uruguay from grapes of the same vineyard in six consecutive vintages (1998-2003) and Tannat grapes of the 2003 harvest were analyzed by means of HPLC-DAD-MS and UV-vis spectrometric techniques. The correlations between the different pigment families and the CIELAB parameters revealed the importance of the variations of the percentage, found in anthocyanins and flavanol-anthocyanin acetaldehyde-mediated condensation products (decrease) and pyranoanthocyanins and direct condensation products (increase), in the modification of the color from purple-red hues to more orange-red ones. The color suffered qualitative rather than quantitative changes, that is, the hue (h*ab) increased, whereas the chroma (C*ab) and lightness (L) did not show a defined trend with time.
Supermode-density-wave-polariton condensation with a Bose–Einstein condensate in a multimode cavity

PubMed Central

Kollár, Alicia J.; Papageorge, Alexander T.; Vaidya, Varun D.; Guo, Yudan; Keeling, Jonathan; Lev, Benjamin L.

2017-01-01

Phase transitions, where observable properties of a many-body system change discontinuously, can occur in both open and closed systems. By placing cold atoms in optical cavities and inducing strong coupling between light and excitations of the atoms, one can experimentally study phase transitions of open quantum systems. Here we observe and study a non-equilibrium phase transition, the condensation of supermode-density-wave polaritons. These polaritons are formed from a superposition of cavity photon eigenmodes (a supermode), coupled to atomic density waves of a quantum gas. As the cavity supports multiple photon spatial modes and because the light–matter coupling can be comparable to the energy splitting of these modes, the composition of the supermode polariton is changed by the light–matter coupling on condensation. By demonstrating the ability to observe and understand density-wave-polariton condensation in the few-mode-degenerate cavity regime, our results show the potential to study similar questions in fully multimode cavities. PMID:28211455
Antibodies to watch in 2010

PubMed Central

2010-01-01

Monoclonal antibodies (mAbs) are a burgeoning class of therapeutics, with more than 25 approved in countries worldwide. Novel molecules are entering clinical study at a rate of nearly 40 per year, and the commercial pipeline includes approximately 240 mAb therapeutics in clinical studies that have not yet progressed to regulatory approval or been approved. Of particular interest are the 26 mAbs that are currently at Phase 3, when safety and efficacy data critical to approval is established. Phase 3 study lengths are typically two to four years, so results for some studies might be announced in 2010, but data from others might not be presented until 2014. This overview of the 26 candidates provides a brief description of the background and the on-going Phase 3 studies of each mAb. Additional mAbs that have progressed to regulatory review or been approved may also be in Phase 3 studies, but these, as well as Fc fusion proteins, have been excluded. Due to the large body of primary literature about the 26 candidates, only selected references are given, with a focus on recent publications and articles that were relevant to Phase 3 studies. Current as of October 2009, the results presented here will serve as a baseline against which future progress can be measured. PMID:20065640
Clouds in GEOS-5

NASA Technical Reports Server (NTRS)

Bacmeister, Julio; Rienecker, Michele; Suarez, Max; Norris, Peter

2007-01-01

The GEOS-5 atmospheric model is being developed as a weather-and-climate capable model. It must perform well in assimilation mode as well as in weather and climate simulations and forecasts and in coupled chemistry-climate simulations. In developing GEOS-5, attention has focused on the representation of moist processes. The moist physics package uses a single phase prognostic condensate and a prognostic cloud fraction. Two separate cloud types are distinguished by their source: "anvil" cloud originates in detraining convection, and large-scale cloud originates in a PDF-based condensation calculation. Ice and liquid phases for each cloud type are considered. Once created, condensate and fraction from the anvil and statistical cloud types experience the same loss processes: evaporation of condensate and fraction, auto-conversion of liquid or mixed phase condensate, sedimentation of frozen condensate, and accretion of condensate by falling precipitation. The convective parameterization scheme is the Relaxed Arakawa-Schubert, or RAS, scheme. Satellite data are used to evaluate the performance of the moist physics packages and help in their tuning. In addition, analysis of and comparisons to cloud-resolving models such as the Goddard Cumulus Ensemble model are used to help improve the PDFs used in the moist physics. The presentation will show some of our evaluations including precipitation diagnostics.
Condensation in One-Dimensional Dead-End Nanochannels.

PubMed

Zhong, Junjie; Zandavi, Seyed Hadi; Li, Huawei; Bao, Bo; Persad, Aaron H; Mostowfi, Farshid; Sinton, David

2017-01-24

Phase change at the nanoscale is at the heart of many biological and geological phenomena. The recent emergence and global implications of unconventional oil and gas production from nanoporous shale further necessitate a higher understanding of phase behavior at these scales. Here, we directly observe condensation and condensate growth of a light hydrocarbon (propane) in discrete sub-100 nm (∼70 nm) channels. Two different condensation mechanisms at this nanoscale are distinguished, continuous growth and discontinuous growth due to liquid bridging ahead of the meniscus, both leading to similar net growth rates. The growth rates agree well with those predicted by a suitably defined thermofluid resistance model. In contrast to phase change at larger scales (∼220 and ∼1000 nm cases), the rate of liquid condensate growth in channels of sub-100 nm size is found to be limited mainly by vapor flow resistance (∼70% of the total resistance here), with interface resistance making up the difference. The condensation-induced vapor flow is in the transitional flow regime (Knudsen flow accounting for up to 13% of total resistance here). Collectively, these results demonstrate that with confinement at sub-100 nm scales, such as is commonly found in porous shale and other applications, condensation conditions deviate from the microscale and larger bulk conditions chiefly due to vapor flow and interface resistances.
Controllable synthesis of iron oxide nanoparticles in porous NaCl matrix

NASA Astrophysics Data System (ADS)

Kurapov, Yury A.; E Litvin, Stanislav; Romanenko, Sergey M.; Didikin, Gennadii G.; Oranskaya, Elena I.

2017-03-01

The paper gives the results of studying the structure of porous condensates of Fe + NaCl composition, chemical and phase compositions and dimensions of nanoparticles produced from the vapor phase by EB-PVD. Iron nanoparticles at fast removal from the vacuum oxidize in air and possess significant sorption capacity relative to oxygen and moisture. At heating in air, reduction of porous condensate weight occurs right to the temperature of 650 °C, primarily, due to desorption of physically sorbed moisture. Final oxidation of Fe3O4 to Fe2O3 proceeds in the range of 380 °C-650 °C, due to the remaining fraction of physically adsorbed oxygen. At iron concentrations of up to 10-15 at%, condensate sorption capacity is markedly increased with increase of iron concentration, i.e. of the quantity of fine particles. Increase of condensation temperature is accompanied by increase of nanoparticle size, resulting in a considerable reduction of the total area of nanoparticle surface, and, hence of their sorption capacity. In addition to condensation temperature, the size and phase composition of nanoparticles can also be controlled by heat treatment of initial condensate, produced at low condensation temperatures. Magnetite nanoparticles can be transferred into stable colloid systems.
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

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

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulationsmore » as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.« less

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

DOE PAGES

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp; ...

2016-11-17

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice [How good is the MB-pol many-body potential for water?

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

Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp

The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. Here, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. We investigate several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure through classical molecular dynamics simulations as amore » function of temperature. Furthermore, the structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water.« less
A Unique Supernova Graphite: Contemporaneous Condensation of All Things Carbonaceous

NASA Astrophysics Data System (ADS)

Croat, T. K.; Jadhav, M.; Lebsack, E.; Bernatowicz, T. J.

2011-03-01

We report a supernova graphite that contains internal subgrains of TiC, SiC, Fe and Ni silicides, and iron metal. These phases comprise a complete list of the phases predicted by equilibrium calculations to condense from C-rich supernova zones.
Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

DOE PAGES

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.; ...

2018-04-02

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces, ultracold Fermi atoms and cuprate superconductors, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. In this study, we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bimore » 2Sr 2CaCu 2O 8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.« less
Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

NASA Astrophysics Data System (ADS)

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.; Zonno, M.; Peli, S.; Day, R. P.; Michiardi, M.; Schneider, M.; Zwartsenberg, B.; Nigge, P.; Zhong, R. D.; Schneeloch, J.; Gu, G. D.; Zhdanovich, S.; Mills, A. K.; Levy, G.; Jones, D. J.; Giannetti, C.; Damascelli, A.

2018-05-01

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces1,2, ultracold Fermi atoms3,4 and cuprate superconductors5,6, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. Here we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bi2Sr2CaCu2O8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.
Collapse of superconductivity in cuprates via ultrafast quenching of phase coherence

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

Boschini, F.; da Silva Neto, E. H.; Razzoli, E.

The possibility of driving phase transitions in low-density condensates through the loss of phase coherence alone has far-reaching implications for the study of quantum phases of matter. This has inspired the development of tools to control and explore the collective properties of condensate phases via phase fluctuations. Electrically gated oxide interfaces, ultracold Fermi atoms and cuprate superconductors, which are characterized by an intrinsically small phase stiffness, are paradigmatic examples where these tools are having a dramatic impact. In this study, we use light pulses shorter than the internal thermalization time to drive and probe the phase fragility of the Bimore » 2Sr 2CaCu 2O 8+δ cuprate superconductor, completely melting the superconducting condensate without affecting the pairing strength. The resulting ultrafast dynamics of phase fluctuations and charge excitations are captured and disentangled by time-resolved photoemission spectroscopy. This work demonstrates the dominant role of phase coherence in the superconductor-to-normal state phase transition and offers a benchmark for non-equilibrium spectroscopic investigations of the cuprate phase diagram.« less
Nonlinear Dirac cones

NASA Astrophysics Data System (ADS)

Bomantara, Raditya Weda; Zhao, Wenlei; Zhou, Longwen; Gong, Jiangbin

2017-09-01

Physics arising from two-dimensional (2D) Dirac cones has been a topic of great theoretical and experimental interest to studies of gapless topological phases and to simulations of relativistic systems. Such 2D Dirac cones are often characterized by a π Berry phase and are destroyed by a perturbative mass term. By considering mean-field nonlinearity in a minimal two-band Chern insulator model, we obtain a different type of Dirac cone that is robust to local perturbations without symmetry restrictions. Due to a different pseudospin texture, the Berry phase of the Dirac cone is no longer quantized in π , and can be continuously tuned as an order parameter. Furthermore, in an Aharonov-Bohm (AB) interference setup to detect such Dirac cones, the adiabatic AB phase is found to be π both theoretically and computationally, offering an observable topological invariant and a fascinating example where the Berry phase and AB phase are fundamentally different. We hence discover a nonlinearity-induced quantum phase transition from a known topological insulating phase to an unusual gapless topological phase.
Physics-Based Modeling and Measurement of High-Flux Condensation Heat Transfer

DTIC Science & Technology

2011-09-01

TRANSFER (Contract No. N000140811139) by Prof. Issam Mudawar Sung-Min Kim Joseph Kim Boiling and Two-Phase Flow Laboratory School of...Final 01-10-2008 to 30-09-2011 Physics-Based Modeling and Measurement of High-Flux Condensation Heat Transfer NA N00014-08-1-1139 NA NA NA NA Mudawar ...respectively. phase change, condensation, electronics cooling, micro-channel, high-flux U U U UU 107 Mudawar , Issam 765-494-5705 Reset PHYSICS-BASED
Photoinduced Processes in Cobalt-Complexes: Condensed Phase and Gas Phase

NASA Astrophysics Data System (ADS)

Rupp, F.; Chevalier, K.; Wolf, M. M. N.; Krüger, H.-J.; Wüllen, C. v.; Nosenko, Y.; Niedner-Schatteburg, Y.; Riehn, C.; Diller, R.

2013-03-01

Femtosecond time-resolved, steady-state spectroscopic methods and quantum chemical calculations are employed to study ultrafast photoinduced processes in [Co(III)-(L-N4Me2)(dbc)](BPh4) and [Co(II)-(L-N4tBu2)(dbsq)](B(p-C6H4Cl)4) and to characterise the transient redox- and spin-states in condensed and gas phase.
Merging of independent condensates: disentangling the Kibble-Zurek mechanism

NASA Astrophysics Data System (ADS)

Ville, Jean-Loup; Aidelsburger, Monika; Saint-Jalm, Raphael; Nascimbene, Sylvain; Beugnon, Jerome; Dalibard, Jean

2017-04-01

An important step in the study of out-of-equilibrium physics is the Kibble-Zurek theory which describes a system after a quench through a second-order phase transition. This was studied in our group with a temperature quench across the normal-to-superfluid phase transition in an annular trap geometry, inducing the formation of supercurrents. Their magnitude and direction were detected by measuring spiral patterns resulting from the interference of the ring-shaped condensate with a central reference disk. According to the KZ mechanism domains of phase are created during the quench, with a characteristic size depending of its duration. In our case this results in a stochastic formation of supercurrents depending on the relative phases of the domains. As a next step of this study, we now design ourselves the patches thanks to our tunable trapping potential. We control both the number of condensates to be merged (from one to twelve) and their merging time. We report an increase of the vorticity in the ring for an increased number of patches compatible with a random phase model. We further investigate the time required by the phase to homogenize between two condensates.
Intermediate energy cross sections for electron-impact vibrational-excitation of pyrimidine

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

Jones, D. B.; Ellis-Gibbings, L.; García, G.

2015-09-07

We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energymore » condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013); Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.« less
Ab Initio Simulations of Temperature Dependent Phase Stability and Martensitic Transitions in NiTi

NASA Technical Reports Server (NTRS)

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

2016-01-01

For NiTi based alloys, the shape memory effect is governed by a transition from a low-temperature martensite phase to a high-temperature austenite phase. Despite considerable experimental and computational work, basic questions regarding the stability of the phases and the martensitic phase transition remain unclear even for the simple case of binary, equiatomic NiTi. We perform ab initio molecular dynamics simulations to describe the temperature-dependent behavior of NiTi and resolve several of these outstanding issues. Structural correlation functions and finite temperature phonon spectra are evaluated to determine phase stability. In particular, we show that finite temperature, entropic effects stabilize the experimentally observed martensite (B19') and austenite (B2) phases while destabilizing the theoretically predicted (B33) phase. Free energy computations based on ab initio thermodynamic integration confirm these results and permit estimates of the transition temperature between the phases. In addition to the martensitic phase transition, we predict a new transition between the B33 and B19' phases. The role of defects in suppressing these phase transformations is discussed.
Mps1 phosphorylation of condensin II controls chromosome condensation at the onset of mitosis.

PubMed

Kagami, Yuya; Nihira, Keishi; Wada, Shota; Ono, Masaya; Honda, Mariko; Yoshida, Kiyotsugu

2014-06-23

During mitosis, genomic DNA is condensed into chromosomes to promote its equal segregation into daughter cells. Chromosome condensation occurs during cell cycle progression from G2 phase to mitosis. Failure of chromosome compaction at prophase leads to subsequent misregulation of chromosomes. However, the molecular mechanism that controls the early phase of mitotic chromosome condensation is largely unknown. Here, we show that Mps1 regulates initial chromosome condensation during mitosis. We identify condensin II as a novel Mps1-associated protein. Mps1 phosphorylates one of the condensin II subunits, CAP-H2, at Ser492 during mitosis, and this phosphorylation event is required for the proper loading of condensin II on chromatin. Depletion of Mps1 inhibits chromosomal targeting of condensin II and accurate chromosome condensation during prophase. These findings demonstrate that Mps1 governs chromosomal organization during the early stage of mitosis to facilitate proper chromosome segregation. © 2014 Kagami et al.
Mps1 phosphorylation of condensin II controls chromosome condensation at the onset of mitosis

PubMed Central

Kagami, Yuya; Nihira, Keishi; Wada, Shota; Ono, Masaya; Honda, Mariko

2014-01-01

During mitosis, genomic DNA is condensed into chromosomes to promote its equal segregation into daughter cells. Chromosome condensation occurs during cell cycle progression from G2 phase to mitosis. Failure of chromosome compaction at prophase leads to subsequent misregulation of chromosomes. However, the molecular mechanism that controls the early phase of mitotic chromosome condensation is largely unknown. Here, we show that Mps1 regulates initial chromosome condensation during mitosis. We identify condensin II as a novel Mps1-associated protein. Mps1 phosphorylates one of the condensin II subunits, CAP-H2, at Ser492 during mitosis, and this phosphorylation event is required for the proper loading of condensin II on chromatin. Depletion of Mps1 inhibits chromosomal targeting of condensin II and accurate chromosome condensation during prophase. These findings demonstrate that Mps1 governs chromosomal organization during the early stage of mitosis to facilitate proper chromosome segregation. PMID:24934155
Bose-Einstein Condensation of Long-Lifetime Polaritons in Thermal Equilibrium.

PubMed

Sun, Yongbao; Wen, Patrick; Yoon, Yoseob; Liu, Gangqiang; Steger, Mark; Pfeiffer, Loren N; West, Ken; Snoke, David W; Nelson, Keith A

2017-01-06

The experimental realization of Bose-Einstein condensation (BEC) with atoms and quasiparticles has triggered wide exploration of macroscopic quantum effects. Microcavity polaritons are of particular interest because quantum phenomena such as BEC and superfluidity can be observed at elevated temperatures. However, polariton lifetimes are typically too short to permit thermal equilibration. This has led to debate about whether polariton condensation is intrinsically a nonequilibrium effect. Here we report the first unambiguous observation of BEC of optically trapped polaritons in thermal equilibrium in a high-Q microcavity, evidenced by equilibrium Bose-Einstein distributions over broad ranges of polariton densities and bath temperatures. With thermal equilibrium established, we verify that polariton condensation is a phase transition with a well-defined density-temperature phase diagram. The measured phase boundary agrees well with the predictions of basic quantum gas theory.
Phase Transitions of the Polariton Condensate in 2D Dirac Materials

NASA Astrophysics Data System (ADS)

Lee, Ki Hoon; Lee, Changhee; Min, Hongki; Chung, Suk Bum

2018-04-01

For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the electron-photon (e -ph) coupling can lead to the hybridizations of the exciton and the cavity photon known as polaritons, which can form the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists of the gapped two-dimensional Dirac material such as the transition metal dichalcogenide MoS2 or WSe2 . Specifically, in forming the polariton, the e -ph coupling from the optical selection rule due to the Berry phase can compete against the Coulomb electron-electron (e -e ) interaction. We find that this competition gives rise to a rich phase diagram for the polariton condensate involving both topological and symmetry breaking phase transitions, with the former giving rise to the quantum anomalous Hall and the quantum spin Hall phases.
Phase Transitions of the Polariton Condensate in 2D Dirac Materials.

PubMed

Lee, Ki Hoon; Lee, Changhee; Min, Hongki; Chung, Suk Bum

2018-04-13

For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the electron-photon (e-ph) coupling can lead to the hybridizations of the exciton and the cavity photon known as polaritons, which can form the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists of the gapped two-dimensional Dirac material such as the transition metal dichalcogenide MoS_{2} or WSe_{2}. Specifically, in forming the polariton, the e-ph coupling from the optical selection rule due to the Berry phase can compete against the Coulomb electron-electron (e-e) interaction. We find that this competition gives rise to a rich phase diagram for the polariton condensate involving both topological and symmetry breaking phase transitions, with the former giving rise to the quantum anomalous Hall and the quantum spin Hall phases.
Different Results of IgE Binding- and Crosslinking-Based Allergy Tests Caused by Allergen Immobilization.

PubMed

Okamoto-Uchida, Yoshimi; Nakamura, Ryosuke; Matsuzawa, Yumiko; Soma, Megumi; Kawakami, Hiroshi; Ishii-Watabe, Akiko; Nishimaki-Mogami, Tomoko; Teshima, Reiko; Saito, Yoshiro

2016-01-01

The physicochemical nature of allergen molecules differ from the liquid phase to the solid phase. However, conventional allergy tests are based on the detection of immunoglobulin (Ig)E binding to immobilized allergens. We recently developed an in vitro allergy testing method using a luciferase-reporting humanized rat mast cell line to detect IgE crosslinking-induced luciferase expression (EXiLE test). The aim of the present study was to evaluate the effects of antigen immobilization on the results of different in vitro allergy tests using two anti-ovalbumin (OVA) antibodies (Abs), E-C1 and E-G5, with different properties in the OVA-induced allergic reaction. Both Abs showed clear binding to OVA with an enzyme-linked immunosorbent assay and by BIAcore analysis. However, only E-C1 potentiated EXiLE response for the liquid-phase OVA. On the other hand, OVA immobilized on solid-phase induced EXiLE responses in both E-C1 Ab- and E-G5 Ab-sensitized mast cells. Western blotting of OVA indicated that E-C1 Ab binds both to OVA monomers and dimers, unlike E-G5 Ab, which probably binds only to the OVA dimer. These results suggest that antigen immobilization enhanced IgE crosslinking ability through multimerization of allergen molecules in the solid phase, resulting in an increase in false positives in IgE binding-based conventional in vitro allergy tests. These findings shed light on the physicochemical nature of antigens as an important factor for the development and evaluation of in vitro allergy tests and suggest that mast cell activation-based allergy testing with liquid-phase allergens is a promising strategy to evaluate the physiological interactions of IgE and allergens.
Early and late effects of Ibuprofen on mouse sperm parameters, chromatin condensation, and DNA integrity in mice.

PubMed

Roodbari, Fatemeh; Abedi, Nahid; Talebi, Ali Reza

2015-11-01

There are few studies indicating the detrimental effects of ibuprofen on sperm fertility potential and DNA integrity. To determine the effects of Ibuprofen on sperm parameters, chromatin condensation and DNA integrity of mice. In this experimental study, 36 adult male mice with average weight 37 gr were divided into three groups, including control (group I, n=12), normal dosage of ibuprofen (group II, n=12) and high dosage (group III, n=12). Ibuprofen with different doses was dissolved in daily water of animals. After 35, 70 and 105 days, the cauda epididymis of mice were cut and incubated in Ham's F10 media. Sperm samples were analyzed for parameters (motility, morphology and count), DNA integrity (SCD test) and chromatin condensation (chromomycin A3 and Aniline blue staining). After 35 days, in addition to above mentioned sperm parameters, all of the treated mice showed statistically significant increase in spermatozoa with immature chromatin (P<0.05). However, after 70 days, the rate of sperm DNA fragmentation assessed by SCD was increased in group II (66.5±0.7) and the percentage of immature spermatozoa (AB(+) and CMA3(+)) was higher in group III (77.5±0.7 and 49.5±6.3 respectively) than other groups. After 105 days, the AB(+) spermatozoa were increased in both normal dose and high dose groups. Ibuprofen may cause a significant reduction in sperm parameters and sperm chromatin/DNA integrity in mice. It should be noted that these deleterious effects are dose-dependent and can be seen in early and late stage of drug treatments.
Mass and heat transfer between evaporation and condensation surfaces: Atomistic simulation and solution of Boltzmann kinetic equation.

PubMed

Zhakhovsky, Vasily V; Kryukov, Alexei P; Levashov, Vladimir Yu; Shishkova, Irina N; Anisimov, Sergey I

2018-04-16

Boundary conditions required for numerical solution of the Boltzmann kinetic equation (BKE) for mass/heat transfer between evaporation and condensation surfaces are analyzed by comparison of BKE results with molecular dynamics (MD) simulations. Lennard-Jones potential with parameters corresponding to solid argon is used to simulate evaporation from the hot side, nonequilibrium vapor flow with a Knudsen number of about 0.02, and condensation on the cold side of the condensed phase. The equilibrium density of vapor obtained in MD simulation of phase coexistence is used in BKE calculations for consistency of BKE results with MD data. The collision cross-section is also adjusted to provide a thermal flux in vapor identical to that in MD. Our MD simulations of evaporation toward a nonreflective absorbing boundary show that the velocity distribution function (VDF) of evaporated atoms has the nearly semi-Maxwellian shape because the binding energy of atoms evaporated from the interphase layer between bulk phase and vapor is much smaller than the cohesive energy in the condensed phase. Indeed, the calculated temperature and density profiles within the interphase layer indicate that the averaged kinetic energy of atoms remains near-constant with decreasing density almost until the interphase edge. Using consistent BKE and MD methods, the profiles of gas density, mass velocity, and temperatures together with VDFs in a gap of many mean free paths between the evaporation and condensation surfaces are obtained and compared. We demonstrate that the best fit of BKE results with MD simulations can be achieved with the evaporation and condensation coefficients both close to unity.

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors

PubMed Central

Thorwart, Michael

2018-01-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing. PMID:29756034
Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.

PubMed

Kim, Howon; Palacio-Morales, Alexandra; Posske, Thore; Rózsa, Levente; Palotás, Krisztián; Szunyogh, László; Thorwart, Michael; Wiesendanger, Roland

2018-05-01

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques. Our artificially constructed atomic Fe chains on a Re surface exhibit spin spiral states and a remarkable enhancement of the local density of states at zero energy being strongly localized at the chain ends. Moreover, the zero-energy modes at the chain ends are shown to emerge and become stabilized with increasing chain length. Tight-binding model calculations based on parameters obtained from ab initio calculations corroborate that the system resides in the topological phase. Our work opens new pathways to design MBS in atomic-scale hybrid structures as a basis for fault-tolerant topological quantum computing.
Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties

NASA Astrophysics Data System (ADS)

Hughes, Zak E.; Baev, Alexander; Prasad, Paras N.; Walsh, Tiffany R.

2017-05-01

The adsorption of azobenzene (AB), ortho fluoro-azobenzene (FAB) and ortho chlor-azobenzol (ClAB), in both the cis and trans isomers, at the Au(111) and Ag(111) surfaces is investigated using plane-wave density functional calculations with the revPBE-vdW-DF functional. The resulting adsorption energies and internal structures of AB adsorbed to both metal surfaces are in broad agreement with available experimental data. In the gas phase, FAB and ClAB feature a significant reduction in the energy difference between the two isomeric states, compared with AB. This relative reduction in the energy difference is still significant for the adsorbed form of FAB but is only weakly apparent for ClAB. The absorption spectra of the molecules have also been calculated, with the halogen substituents generating significant changes in the gas phase, but only a modest difference for the adsorbed molecules.
Silicotitanate molecular sieve and condensed phases

DOEpatents

Nenoff, Tina M.; Nyman, May D.

2002-01-01

A new microporous crystalline molecular sieve material having the formula Cs.sub.3 TiSi.sub.3 O.sub.95.cndot.3H.sub.2 O and its hydrothermally condensed phase, Cs.sub.2 TiSi.sub.6 O.sub.15, are disclosed. The microporous material can adsorb divalent ions of radionuclides or other industrial metals such as chromium, nickel, lead, copper, cobalt, zinc, cadmium, barium, and mercury, from aqueous or hydrocarbon solutions. The adsorbed metal ions can be leached out for recovery purposes or the microporous material can be hydrothermally condensed to a radiation resistant, structurally and chemically stable phase which can serve as a storage waste form for radionuclides.
Anion binding by bambus[6]uril probed in the gas phase and in solution.

PubMed

Révész, Agnes; Schröder, Detlef; Svec, Jan; Wimmerová, Michaela; Sindelar, Vladimir

2011-10-20

Electrospray ionization mass spectrometry (ESI-MS) is used to probe the binding of small anions to the macrocycle of bambus[6]uril. For the halide ions, the experimental patterns suggest F(-) < Cl(-) < Br(-) < I(-), which is consistent with the order of anion binding found in the condensed phase. Parallel equilibrium studies in the condensed phase establish the association constants of halide anions and bambus[6]uril in mixed solvents. A detailed analysis of the mass spectrometric data is used to shed light on the correlations between the binding constants in the condensed phase and the ion abundances observed using ESI-MS. From the analysis it becomes apparent that ESI-MS can indeed represent the situation in solution to some extent, but the sampling in the gas-phase experiment is not 1:1 compared to that in solution.
Time-resolved High Spectral Resolution Observation of 2MASSW J0746425+200032AB

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

Wang, Ji; Mawet, Dimitri; Prato, Lisa, E-mail: ji.wang@caltech.edu

Many brown dwarfs (BDs) exhibit photometric variability at levels from tenths to tens of percents. The photometric variability is related to magnetic activity or patchy cloud coverage, characteristic of BDs near the L–T transition. Time-resolved spectral monitoring of BDs provides diagnostics of cloud distribution and condensate properties. However, current time-resolved spectral studies of BDs are limited to low spectral resolution ( R ∼ 100) with the exception of the study of Luhman 16 AB at a resolution of 100,000 using the VLT+CRIRES. This work yielded the first map of BD surface inhomogeneity, highlighting the importance and unique contribution of highmore » spectral resolution observations. Here, we report on the time-resolved high spectral resolution observations of a nearby BD binary, 2MASSW J0746425+200032AB. We find no coherent spectral variability that is modulated with rotation. Based on simulations, we conclude that the coverage of a single spot on 2MASSW J0746425+200032AB is smaller than 1% or 6.25% if spot contrast is 50% or 80% of its surrounding flux, respectively. Future high spectral resolution observations aided by adaptive optics systems can put tighter constraints on the spectral variability of 2MASSW J0746425+200032AB and other nearby BDs.« less
Simulation of Inviscid Compressible Multi-Phase Flow with Condensation

NASA Technical Reports Server (NTRS)

Kelleners, Philip

2003-01-01

Condensation of vapours in rapid expansions of compressible gases is investigated. In the case of high temperature gradients the condensation will start at conditions well away from thermodynamic equilibrium of the fluid. In those cases homogeneous condensation is dominant over heterogeneous condensation. The present work is concerned with development of a simulation tool for computation of high speed compressible flows with homogeneous condensation. The resulting ow solver should preferably be accurate and robust to be used for simulation of industrial flows in general geometries.
LASER APPLICATIONS AND OTHER TOPICS IN QUANTUM ELECTRONICS: On the gravitational-deceleration initiation of the phase transition of gas to a Bose condensate

NASA Astrophysics Data System (ADS)

Rivlin, L. A.

2008-01-01

A scenario of the experiment on the observation of the isothermal Bose condensation of cooled gas with increasing the concentration of atoms caused by the deceleration of a vertical atomic beam in the gravitational field resulting in a decrease in the phase transition critical temperature below the gas temperature is considered. Coherent phenomena accompanying the evolution of the Bose condensate during further beam deceleration are pointed out.
Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

PubMed Central

2015-01-01

We report the parametrization of the approximate density functional theory, DFTB3, for magnesium and zinc for chemical and biological applications. The parametrization strategy follows that established in previous work that parametrized several key main group elements (O, N, C, H, P, and S). This 3OB set of parameters can thus be used to study many chemical and biochemical systems. The parameters are benchmarked using both gas-phase and condensed-phase systems. The gas-phase results are compared to DFT (mostly B3LYP), ab initio (MP2 and G3B3), and PM6, as well as to a previous DFTB parametrization (MIO). The results indicate that DFTB3/3OB is particularly successful at predicting structures, including rather complex dinuclear metalloenzyme active sites, while being semiquantitative (with a typical mean absolute deviation (MAD) of ∼3–5 kcal/mol) for energetics. Single-point calculations with high-level quantum mechanics (QM) methods generally lead to very satisfying (a typical MAD of ∼1 kcal/mol) energetic properties. DFTB3/MM simulations for solution and two enzyme systems also lead to encouraging structural and energetic properties in comparison to available experimental data. The remaining limitations of DFTB3, such as the treatment of interaction between metal ions and highly charged/polarizable ligands, are also discussed. PMID:25178644
Experimental Constraints on Alkali Volatilization during Chondrule Formation: Implications for Early Solar System Heterogeneity

NASA Astrophysics Data System (ADS)

Ustunisik, G. K.; Ebel, D. S.; Nekvasil, H.

2014-12-01

The chemical variability of chondrule volatile element contents provide a wealth of information on the processes that shaped the early solar system and its compositional heterogeneity. An essential observation is that chondrule melts contain very low alkalies and other volatile elements (e.g., Cl). The reason for this depletion is the combined effects of cooling rates (10 to 1000K/h), the small size of chondrules, and their high melting temperatures (~1700 to 2100 K) resulting in extensive loss of volatiles at canonical pressures (e.g., 10-4bar). However, we observe some chondrules with significant concentrations of volatiles (Na, Cl), that differ markedly from chondrules dominated by refractory elements. Could such heterogeneity arise from loss of alkalis and Cl to a gas phase that itself later condenses, thereby yielding variations in volatile enrichments in chondrules? Does Cl enhance volatility of the alkalis to varying extents? Experiments on Cl-bearing and Cl-free melts of equivalent composition for 10 min, 4 h, and 6 h reveal systematic effects of Cl on alkali volatility. Cl-bearing melts lose 48% of initial Na2O, 66% of K2O, 96% of Cl within the first 10 minutes of degassing. Then the amount of alkali loss decreases due to the absence of Cl. Cl-free melts loses only 15% of initial Na2O and 33% K2O. After 4 hours, melts lose 1/3 of initial Na2O and 1/2 of K2O. For both systems, Na2O is more compatible in the melt relative to K2O. Therefore, the vapor given off has a K/Na ratio higher than the melt through time in spite of the much higher initial Na abundance in the melt. Enhanced vaporization of alkalis from Cl-bearing melt suggests that Na and K evaporate more readily as volatile chlorides than as monatomic gases. Cl-free initial melts with normative plagioclase of An50Ab44Or6 evolved into slightly normal zoned ones (An49Ab50Or1) while Cl-bearing initial melts normative to albitic plagioclase (An46Ab50Or4) evolved to reverse zoned ones (An54Ab45Or1). The vapor phase over Cl-bearing chondrule melts may have a bimodal character over time. The heteregeneous volatile contents of chondrules may result from quenching of melt droplets at different stages of repeated heating, chondrule fragment recycling, and recondensation of exsolved volatiles.
INTEGRATED AND REAL-TIME DIFFUSION DENUDER SAMPLE FOR PM2.5. (R825367)

EPA Science Inventory

Abstract
Particulate matter (PM) is a complex mixture of stable condensed phases, adsorbed or dissolved gases, and semi-volatile materials, i.e. compounds that transfer between the gas and condensed phases. Fine particles in both rural and urban environments contain su...
Analysis and comparison of biomass pyrolysis/gasification condensates: Final report

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

Elliott, D.C.

1986-06-01

This report provides results of chemical and physical analysis of condensates from eleven biomass gasification and pyrolysis systems. The samples were representative of the various reactor configurations being researched within the Department of Energy, Biomass Thermochemical Conversion program. The condensates included tar phases and aqueous phases. The analyses included gross compositional analysis (elemental analysis, ash, moisture), physical characterization (pour point, viscosity, density, heat of combustion, distillation), specific chemical analysis (gas chromatography/mass spectrometry, infrared spectrophotometry, proton and carbon-13 nuclear magnetic resonance spectrometry) and biological activity (Ames assay and mouse skin tumorigenicity tests). These results are the first step of a longermore » term program to determine the properties, handling requirements, and utility of the condensates recovered from biomass gasification and pyrolysis. The analytical data demonstrates the wide range of chemical composition of the organics recovered in the condensates and suggests a direct relationship between operating temperature and chemical composition of the condensates. A continuous pathway of thermal degradation of the tar components as a function of temperature is proposed. Variations in the chemical composition of the organic components in the tars are reflected in the physical properties of tars and phase stability in relation to water in the condensate. The biological activity appears to be limited to the tars produced at high temperatures. 56 refs., 25 figs., 21 tabs.« less
Negative ion photoelectron spectroscopy of solvated electron cluster anions, (H2O){/n -} and (NH3){/n -}

NASA Astrophysics Data System (ADS)

Lee, G. H.; Arnold, S. T.; Eaton, J. G.; Sarkas, H. W.; Bowen, K. H.; Ludewigt, C.; Haberland, H.

1991-03-01

The photodetachment spectra of (H2O){/n =2-69/-} and (NH3){/n =41-1100/-} have been recorded, and vertical detachment energies (VDEs) were obtained from the spectra. For both systems, the cluster anion VDEs increase smoothly with increasing sizes and most species plot linearly with n -1/3, extrapolating to a VDE ( n=∞) value which is very close to the photoelectric threshold energy for the corresponding condensed phase solvated electron system. The linear extrapolation of this data to the analogous condensed phase property suggests that these cluster anions are gas phase counterparts to solvated electrons, i.e. they are embryonic forms of hydrated and ammoniated electrons which mature with increasing cluster size toward condensed phase solvated electrons.
Meson properties in asymmetric matter

NASA Astrophysics Data System (ADS)

Mammarella, Andrea; Mannarelli, Massimo

2018-03-01

In this work we study dynamic and thermodynamic (at T = 0) properties of mesons in asymmetric matter in the framework of Chiral Perturbation Theory. We consider a system at vanishing temperature with nonzero isospin chemical potential and strangeness chemical potential; meson masses and mixing in the normal phase, the pion condensation phase and the kaon condensation phase are described. We find differences with previous works, but the results presented here are supported by both theory group analysis and by direct calculations. Some pion decay channels in the normal and the pion condensation phases are studied, finding a nonmonotonic behavior of the decay width as a function of µ I . Furthermore, pressure, density and equation of state of the system at T = 0 are studied, finding remarkable agreement with analogue studies performed by lattice calculations.
Simulating condensation on microstructured surfaces using Lattice Boltzmann Method

NASA Astrophysics Data System (ADS)

Alexeev, Alexander; Vasyliv, Yaroslav

2017-11-01

We simulate a single component fluid condensing on 2D structured surfaces with different wettability. To simulate the two phase fluid, we use the athermal Lattice Boltzmann Method (LBM) driven by a pseudopotential force. The pseudopotential force results in a non-ideal equation of state (EOS) which permits liquid-vapor phase change. To account for thermal effects, the athermal LBM is coupled to a finite volume discretization of the temperature evolution equation obtained using a thermal energy rate balance for the specific internal energy. We use the developed model to probe the effect of surface structure and surface wettability on the condensation rate in order to identify microstructure topographies promoting condensation. Financial support is acknowledged from Kimberly-Clark.
Dynamical instability of a driven-dissipative electron-hole condensate in the BCS-BEC crossover region

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

Hanai, Ryo; Littlewood, Peter B.; Ohashi, Yoji

2017-09-01

We present a stability analysis on a driven-dissipative electron-hole condensate in the BCS (Bardeen-Cooper-Schrieffer)-BEC (Bose-Einstein-condensation)-crossover region. Extending the combined BCS-Leggett theory with the generalized random phase approximation (GRPA) to the non-equilibrium case by employing the Keldysh formalism, we show that the pumping-and-decay of carriers causes a depairing effect on excitons. This phenomenon gives rise to an attractive interaction between excitons in the BEC regime, as well as a supercurrent that anomalously flows anti-parallel to ∇θ(r) (where θ(r) is the phase of the condensate) in the BCS regime, both leading to dynamical instabilities of an exciton-BEC.
Heat-transfer enhancement of two-phase closed thermosyphon using a novel cross-flow condenser

NASA Astrophysics Data System (ADS)

Aghel, Babak; Rahimi, Masoud; Almasi, Saeed

2017-03-01

The present study reports the heat-transfer performance of a two-phase closed thermosyphon (TPCT) equipped with a novel condenser. Distillated water was used as working fluid, with a volumetric liquid filling ratio of 75 %. An increase in heat flux was used to measure the response of the TPCT, including variations in temperature distribution, thermal resistance, average temperature of each section of TPCT and overall thermal difference. Results show that for various power inputs from 71 to 960 W, the TPCT with the novel condenser had a lower wall-temperature difference between the evaporator and condenser sections than did the unmodified TPCT. Given the experimental data for heat-transfer performance, it was found that the thermal resistance in the TPCT equipped with the proposed condenser was between 10 and 17 % lower than in the one without.
Searching for Supersolidity in Ultracold Atomic Bose Condensates with Rashba Spin-Orbit Coupling

NASA Astrophysics Data System (ADS)

Liao, Renyuan

2018-04-01

We developed a functional integral formulation for the stripe phase of spinor Bose-Einstein condensates with Rashba spin-orbit coupling. The excitation spectrum is found to exhibit double gapless band structures, identified to be two Goldstone modes resulting from spontaneously broken internal gauge symmetry and translational invariance symmetry. The sound velocities display anisotropic behavior with the lower branch vanishing in the direction perpendicular to the stripe in the x -y plane. At the transition point between the plane-wave phase and the stripe phase, physical quantities such as fluctuation correction to the ground-state energy and quantum depletion of the condensates exhibit discontinuity, characteristic of the first-order phase transition. Despite strong quantum fluctuations induced by Rashba spin-orbit coupling, we show that the supersolid phase is stable against quantum depletion. Finally, we extend our formulation to finite temperatures to account for interactions between excitations.
Numerical investigation of the droplet condensation on the horizontal surface with patterned wettability

NASA Astrophysics Data System (ADS)

Cho, Jaeyong; Lee, Joonsang

2017-11-01

The condensation is the one of the efficient heat transfer phenomenon that transfers the heat along an interface between two phases. This condensation is affected by the wettability of surface. Heat transfer rate can be improved by controlling the wettability of surface. Recently, the researches with patterned wettability, which is composed by a combination of hydrophilic and hydrophobic surface, have been performed to improve the heat transfer rate of condensation. In this study, we performed numerical simulation for condensation of droplet on the patterned wettability, and we analyze condensation phenomenon on the wettability pattered surface through the kinetic energy, heat flux curve, and droplet shape in the vicinity of the droplet. When we performed numerical simulations and analyzing the condensation with patterned wettability, we used the lattice Boltzmann method for the base model, and phase change was solved by Peng-Robinson equation of sate. We can find that the droplet is generated at the bottom surface and high condensation rate can be maintained on the patterned wettability. This work was also supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) (No. 2015R1A5A1037668) and BrainKorea21plus.
Study of toluene rotary fluid management device and shear flow condenser performance for a space-based organic Rankine power system

NASA Technical Reports Server (NTRS)

Havens, Vance; Ragaller, Dana

1988-01-01

Management of two-phase fluid and control of the heat transfer process in microgravity is a technical challenge that must be addressed for an orbital Organic Rankine Cycle (ORC) application. A test program was performed in 1-g that satisfactorily demonstrated the two-phase management capability of the rotating fluid management device (RFMD) and shear-flow condenser. Operational tests of the RFMD and shear flow condenser in adverse gravity orientations, confirmed that the centrifugal forces in the RFMD and the shear forces in the condenser were capable of overcoming gravity forces. In a microgravity environment, these same forces would not have to compete against gravity and would therefore be dominant. The specific test program covered the required operating range of the Space Station Solar Dynamic Rankine Cycle power system. Review of the test data verified that: fluid was pumped from the RFMD in all attitudes; subcooled states in the condenser were achieved; condensate was pushed uphill against gravity; and noncondensible gases were swept through the condenser.

Heat transfer degradation during condensation of non-azeotropic mixtures

NASA Astrophysics Data System (ADS)

Azzolin, M.; Berto, A.; Bortolin, S.; Del, D., Col

2017-11-01

International organizations call for a reduction of the HFCs production and utilizations in the next years. Binary or ternary blends of hydroflourocarbons (HFCs) and hydrofluoroolefins (HFOs) are emerging as possible substitutes for high Global Warming Potential (GWP) fluids currently employed in some refrigeration and air-conditioning applications. In some cases, these mixtures are non-azeotropic and thus, during phase-change at constant pressure, they present a temperature glide that, for some blends, can be higher than 10 K. Such temperature variation during phase change could lead to a better matching between the refrigerant and the water temperature profiles in a condenser, thus reducing the exergy losses associated with the heat transfer process. Nevertheless, the additional mass transfer resistance which occurs during the phase change of zeotropic mixtures leads to a heat transfer degradation. Therefore, the design of a condenser working with a zeotropic mixture poses the problem of how to extend the correlations developed for pure fluids to the case of condensation of mixtures. Experimental data taken are very helpful in the assessment of design procedures. In the present paper, heat transfer coefficients have been measured during condensation of zeotropic mixtures of HFC and HFO fluids. Tests have been carried out in the test rig available at the Two Phase Heat Transfer Lab of University of Padova. During the condensation tests, the heat is subtracted from the mixture by using cold water and the heat transfer coefficient is obtained from the measurement of the heat flux on the water side, the direct measurements of the wall temperature and saturation temperature. Tests have been performed at 40°C mean saturation temperature. The present experimental database is used to assess predictive correlations for condensation of mixtures, providing valuable information on the applicability of available models.
Improvements to a five-phase ABS algorithm for experimental validation

NASA Astrophysics Data System (ADS)

Gerard, Mathieu; Pasillas-Lépine, William; de Vries, Edwin; Verhaegen, Michel

2012-10-01

The anti-lock braking system (ABS) is the most important active safety system for passenger cars. Unfortunately, the literature is not really precise about its description, stability and performance. This research improves a five-phase hybrid ABS control algorithm based on wheel deceleration [W. Pasillas-Lépine, Hybrid modeling and limit cycle analysis for a class of five-phase anti-lock brake algorithms, Veh. Syst. Dyn. 44 (2006), pp. 173-188] and validates it on a tyre-in-the-loop laboratory facility. Five relevant effects are modelled so that the simulation matches the reality: oscillations in measurements, wheel acceleration reconstruction, brake pressure dynamics, brake efficiency changes and tyre relaxation. The time delays in measurement and actuation have been identified as the main difficulty for the initial algorithm to work in practice. Three methods are proposed in order to deal with these delays. It is verified that the ABS limit cycles encircle the optimal braking point, without assuming any tyre parameter being a priori known. The ABS algorithm is compared with the commercial algorithm developed by Bosch.
Extraction of Biomolecules Using Phosphonium-Based Ionic Liquids + K3PO4 Aqueous Biphasic Systems

PubMed Central

Louros, Cláudia L. S.; Cláudio, Ana Filipa M.; Neves, Catarina M. S. S.; Freire, Mara G.; Marrucho, Isabel M.; Pauly, Jérôme; Coutinho, João A. P.

2010-01-01

Aqueous biphasic systems (ABS) provide an alternative and efficient approach for the extraction, recovery and purification of biomolecules through their partitioning between two liquid aqueous phases. In this work, the ability of hydrophilic phosphonium-based ionic liquids (ILs) to form ABS with aqueous K3PO4 solutions was evaluated for the first time. Ternary phase diagrams, and respective tie-lines and tie-lines length, formed by distinct phosphonium-based ILs, water, and K3PO4 at 298 K, were measured and are reported. The studied phosphonium-based ILs have shown to be more effective in promoting ABS compared to the imidazolium-based counterparts with similar anions. Moreover, the extractive capability of such systems was assessed for distinct biomolecules (including amino acids, food colourants and alkaloids). Densities and viscosities of both aqueous phases, at the mass fraction compositions used for the biomolecules extraction, were also determined. The evaluated IL-based ABS have been shown to be prospective extraction media, particularly for hydrophobic biomolecules, with several advantages over conventional polymer-inorganic salt ABS. PMID:20480041
Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials

NASA Astrophysics Data System (ADS)

Vlasiuk, Maryna; Sadus, Richard J.

2017-06-01

The ability of ab initio interatomic potentials to accurately predict vapor-liquid phase equilibria is investigated. Monte Carlo simulations are reported for the vapor-liquid equilibria of argon and krypton using recently developed accurate ab initio interatomic potentials. Seventeen interatomic potentials are studied, formulated from different combinations of two-body plus three-body terms. The simulation results are compared to either experimental or reference data for conditions ranging from the triple point to the critical point. It is demonstrated that the use of ab initio potentials enables systematic improvements to the accuracy of predictions via the addition of theoretically based terms. The contribution of three-body interactions is accounted for using the Axilrod-Teller-Muto plus other multipole contributions and the effective Marcelli-Wang-Sadus potentials. The results indicate that the predictive ability of recent interatomic potentials, obtained from quantum chemical calculations, is comparable to that of accurate empirical models. It is demonstrated that the Marcelli-Wang-Sadus potential can be used in combination with accurate two-body ab initio models for the computationally inexpensive and accurate estimation of vapor-liquid phase equilibria.
Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials.

PubMed

Vlasiuk, Maryna; Sadus, Richard J

2017-06-28

The ability of ab initio interatomic potentials to accurately predict vapor-liquid phase equilibria is investigated. Monte Carlo simulations are reported for the vapor-liquid equilibria of argon and krypton using recently developed accurate ab initio interatomic potentials. Seventeen interatomic potentials are studied, formulated from different combinations of two-body plus three-body terms. The simulation results are compared to either experimental or reference data for conditions ranging from the triple point to the critical point. It is demonstrated that the use of ab initio potentials enables systematic improvements to the accuracy of predictions via the addition of theoretically based terms. The contribution of three-body interactions is accounted for using the Axilrod-Teller-Muto plus other multipole contributions and the effective Marcelli-Wang-Sadus potentials. The results indicate that the predictive ability of recent interatomic potentials, obtained from quantum chemical calculations, is comparable to that of accurate empirical models. It is demonstrated that the Marcelli-Wang-Sadus potential can be used in combination with accurate two-body ab initio models for the computationally inexpensive and accurate estimation of vapor-liquid phase equilibria.
The Secondary Organic Aerosol Processor (SOAP v1.0) model: a unified model with different ranges of complexity based on the molecular surrogate approach

NASA Astrophysics Data System (ADS)

Couvidat, F.; Sartelet, K.

2014-01-01

The Secondary Organic Aerosol Processor (SOAP v1.0) model is presented. This model is designed to be modular with different user options depending on the computing time and the complexity required by the user. This model is based on the molecular surrogate approach, in which each surrogate compound is associated with a molecular structure to estimate some properties and parameters (hygroscopicity, absorption on the aqueous phase of particles, activity coefficients, phase separation). Each surrogate can be hydrophilic (condenses only on the aqueous phase of particles), hydrophobic (condenses only on the organic phase of particles) or both (condenses on both the aqueous and the organic phases of particles). Activity coefficients are computed with the UNIFAC thermodynamic model for short-range interactions and with the AIOMFAC parameterization for medium and long-range interactions between electrolytes and organic compounds. Phase separation is determined by Gibbs energy minimization. The user can choose between an equilibrium and a dynamic representation of the organic aerosol. In the equilibrium representation, compounds in the particle phase are assumed to be at equilibrium with the gas phase. However, recent studies show that the organic aerosol (OA) is not at equilibrium with the gas phase because the organic phase could be semi-solid (very viscous liquid phase). The condensation or evaporation of organic compounds could then be limited by the diffusion in the organic phase due to the high viscosity. A dynamic representation of secondary organic aerosols (SOA) is used with OA divided into layers, the first layer at the center of the particle (slowly reaches equilibrium) and the final layer near the interface with the gas phase (quickly reaches equilibrium).
Morphology Formation in PC/ABS Blends during Thermal Processing and the Effect of the Viscosity Ratio of Blend Partners

PubMed Central

Bärwinkel, Stefanie; Seidel, Andreas; Hobeika, Sven; Hufen, Ralf; Mörl, Michaela; Altstädt, Volker

2016-01-01

Morphology formation during compounding, as well as injection molding of blends containing 60 wt % polycarbonate (PC) and 40 wt % polybutadiene rubber-modified styrene-acrylonitrile copolymers (ABS), has been investigated by transmission electron microscopy (TEM). Profiles of the blend morphology have been recorded in injection-molded specimens and significant morphology gradients observed between their skin and core. A <10 µm thick surface layer with strongly dispersed and elongated nano-scale (streak-like) styrene acrylonitrile (SAN) phases and well-dispersed, isolated SAN-grafted polybutadiene rubber particles is followed by a 50–150 µm thick skin layer in which polymer morphology is characterized by lamellar SAN/ABS phases. Thickness of these lamellae increases with the distance from the specimen’s surface. In the core of the specimens the SAN-grafted polybutadiene rubber particles are exclusively present within the SAN phases, which exhibit a much coarser and less oriented, dispersed morphology compared to the skin. The effects of the viscosity of the SAN in the PC/ABS blends on phase morphologies and correlations with fracture mechanics in tensile and impact tests were investigated, including scanning electron microscopy (SEM) assessment of the fracture surfaces. A model explaining the mechanisms of morphology formation during injection molding of PC/ABS blends is discussed. PMID:28773780
Analytical methodologies for broad metabolite coverage of exhaled breath condensate.

PubMed

Aksenov, Alexander A; Zamuruyev, Konstantin O; Pasamontes, Alberto; Brown, Joshua F; Schivo, Michael; Foutouhi, Soraya; Weimer, Bart C; Kenyon, Nicholas J; Davis, Cristina E

2017-09-01

Breath analysis has been gaining popularity as a non-invasive technique that is amenable to a broad range of medical uses. One of the persistent problems hampering the wide application of the breath analysis method is measurement variability of metabolite abundances stemming from differences in both sampling and analysis methodologies used in various studies. Mass spectrometry has been a method of choice for comprehensive metabolomic analysis. For the first time in the present study, we juxtapose the most commonly employed mass spectrometry-based analysis methodologies and directly compare the resultant coverages of detected compounds in exhaled breath condensate in order to guide methodology choices for exhaled breath condensate analysis studies. Four methods were explored to broaden the range of measured compounds across both the volatile and non-volatile domain. Liquid phase sampling with polyacrylate Solid-Phase MicroExtraction fiber, liquid phase extraction with a polydimethylsiloxane patch, and headspace sampling using Carboxen/Polydimethylsiloxane Solid-Phase MicroExtraction (SPME) followed by gas chromatography mass spectrometry were tested for the analysis of volatile fraction. Hydrophilic interaction liquid chromatography and reversed-phase chromatography high performance liquid chromatography mass spectrometry were used for analysis of non-volatile fraction. We found that liquid phase breath condensate extraction was notably superior compared to headspace extraction and differences in employed sorbents manifested altered metabolite coverages. The most pronounced effect was substantially enhanced metabolite capture for larger, higher-boiling compounds using polyacrylate SPME liquid phase sampling. The analysis of the non-volatile fraction of breath condensate by hydrophilic and reverse phase high performance liquid chromatography mass spectrometry indicated orthogonal metabolite coverage by these chromatography modes. We found that the metabolite coverage could be enhanced significantly with the use of organic solvent as a device rinse after breath sampling to collect the non-aqueous fraction as opposed to neat breath condensate sample. Here, we show the detected ranges of compounds in each case and provide a practical guide for methodology selection for optimal detection of specific compounds. Copyright © 2017 Elsevier B.V. All rights reserved.
Both Chromosome Decondensation and Condensation Are Dependent on DNA Replication in C. elegans Embryos

PubMed Central

Sonneville, Remi; Craig, Gillian; Labib, Karim; Gartner, Anton; Blow, J. Julian

2015-01-01

Summary During cell division, chromatin alternates between a condensed state to facilitate chromosome segregation and a decondensed form when DNA replicates. In most tissues, S phase and mitosis are separated by defined G1 and G2 gap phases, but early embryogenesis involves rapid oscillations between replication and mitosis. Using Caenorhabditis elegans embryos as a model system, we show that chromosome condensation and condensin II concentration on chromosomal axes require replicated DNA. In addition, we found that, during late telophase, replication initiates on condensed chromosomes and promotes the rapid decondensation of the chromatin. Upon replication initiation, the CDC-45-MCM-GINS (CMG) DNA helicase drives the release of condensin I complexes from chromatin and the activation or displacement of inactive MCM-2–7 complexes, which together with the nucleoporin MEL-28/ELYS tethers condensed chromatin to the nuclear envelope, thereby promoting chromatin decondensation. Our results show how, in an early embryo, the chromosome-condensation cycle is functionally linked with DNA replication. PMID:26166571
Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

NASA Astrophysics Data System (ADS)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.
Bright Localized Near-Infrared Emission at 1-4 AU in the AB Aurigae Disk Revealed by IOTA Closure Phases

NASA Astrophysics Data System (ADS)

Millan-Gabet, R.; Monnier, J. D.; Berger, J.-P.; Traub, W. A.; Schloerb, F. P.; Pedretti, E.; Benisty, M.; Carleton, N. P.; Haguenauer, P.; Kern, P.; Labeye, P.; Lacasse, M. G.; Malbet, F.; Perraut, K.; Pearlman, M.; Thureau, N.

2006-07-01

We report on the detection of localized off-center emission at 1-4 AU in the circumstellar environment of the young stellar object AB Aurigae. We used closure-phase measurements in the near-infrared that were made at the long-baseline interferometer IOTA, the first obtained on a young stellar object using this technique. When probing sub-AU scales, all closure phases are close to zero degrees, as expected given the previously determined size of the AB Aurigae inner-dust disk. However, a clear closure-phase signal of -3.5d +/- 0.5d is detected on one triangle containing relatively short baselines, requiring a high degree of non-point symmetry from emission at larger (AU-sized) scales in the disk. We have not identified any alternative explanation for these closure-phase results, and we demonstrate that a ``disk hot spot'' model can fit our data. We speculate that such detected asymmetric near-infrared emission might arise as a result of localized viscous heating due to a gravitational instability in the AB Aurigae disk, or to the presence of a close stellar companion or accreting substellar object.
New Wine in Old Flasks: A New Solution of the Clapeyron Equation

ERIC Educational Resources Information Center

Shilo, Doron; Ghez, Richard

2008-01-01

The coexisting equilibrium states between single-component gas and condensed phases (liquid or solid) are often calculated by assuming that the condensed phase's molar volume is negligible in comparison with the gas's. Here, we present an analytic solution of Clapeyron's equation when this assumption is relaxed. It differs substantially from…
The stability of hibonite, melilite and other aluminous phases in silicate melts: Implications for the origin of hibonite-bearing inclusions from carbonaceous chondrites

NASA Technical Reports Server (NTRS)

Beckett, J. R.; Stolper, E.

1994-01-01

Phase fields in which hibonite and silicate melt coexist with spinel CaAl4O7, gehlenitic melilite, anorthite or corundum at 1 bar in the system CaO-MgO-Al2O3-SiO2-TiO2 were determined. The hibonites contain up to 1.7 wt% SiO2. For TiO2, the experimentally determined partition coefficients between hibonite and coexisting melt D(sub i)(sup Hib/L), vary from 0.8 to 2.1 and generally decrease with increasing TiO2 in the liquid. Based on Ti partitioning between hibonite and melt, bulk inclusion compositions and hibonite-saturated liquidus phase diagrams, the hibonite in hibonite-poor fluffy Type A inclusions from Allende and at least some hibonite from hibonite-rich inclusions is relict, although much of the hibonite from hibonite-glass spherules probably crystallized metasably from a melt. Bulk compositions for all of these CAIs are consistent with an origin as melite + hibonite + spinel + perovskite phase assembalges that were partially altered and in some cases partially or completely melted. The duration of the melting event was sufficient to remove any Na introduced by the alteration process but frequently insufficient to dissolve all of the original hibonite. Simple thermochemical models developed for meteoritic melilite and hibonite solid solutions were used to obtain equilibration temperatures of hibonite-bearing phase assemblages with vapor. Referenced to 10(exp -3) atm, hibonite + corundum + vapor equilibrated at approximately 1260 C and hibonite + spinel +/- melilite + vapor at 1215 +/- 10 C. If these temperatures reflect condensation in a cooling gas of solar composition, then hibonite +/- corundum condensed first, followed by spinel and then melilite. The position of perovskite within this sequence is uncertain, but it probably began to condense before spinel. This sequence of phase appearances and relative temperatures is generally consistent with observed textures but differs from expectations based on classical condensation calculations in that equilibration temperatures are generally lower than predicted and melilite initially condenses with or even after spinel. Simple thermochemical modes for the substitution of trace elements into the Ca site of meteoritic hibonites suggest that virtually all Eu is divalent in early condensate hibonites but that Eu(2+)/Eu(#+) decreases by a factor of 20 or more during the course of condensation primarily because the ratio is proportional to the partial pressure of Al, which decreases dramatically as aluminous phase condense. The relative sizes of Eu and Yb anomalies in meteoritic hibonites and inclusions may be partly due to this effect.
Anti-CD22 Antibody Targeting of pH-responsive Micelles Enhances Small Interfering RNA Delivery and Gene Silencing in Lymphoma Cells

PubMed Central

Palanca-Wessels, Maria C; Convertine, Anthony J; Cutler-Strom, Richelle; Booth, Garrett C; Lee, Fan; Berguig, Geoffrey Y; Stayton, Patrick S; Press, Oliver W

2011-01-01

The application of small interfering RNA (siRNA) for cancer treatment is a promising strategy currently being explored in early phase clinical trials. However, efficient systemic delivery limits clinical implementation. We developed and tested a novel delivery system comprised of (i) an internalizing streptavidin-conjugated monoclonal antibody (mAb-SA) directed against CD22 and (ii) a biotinylated diblock copolymer containing both a positively charged siRNA condensing block and a pH-responsive block to facilitate endosome release. The modular design of the carrier facilitates the exchange of different targeting moieties and siRNAs to permit its usage in a variety of tumor types. The polymer was synthesized using the reversible addition fragmentation chain transfer (RAFT) technique and formed micelles capable of binding siRNA and mAb-SA. A hemolysis assay confirmed the predicted membrane destabilizing activity of the polymer under acidic conditions typical of the endosomal compartment. Enhanced siRNA uptake was demonstrated in DoHH2 lymphoma and transduced HeLa-R cells expressing CD22 but not in CD22 negative HeLa-R cells. Gene knockdown was significantly improved with CD22-targeted vs. nontargeted polymeric micelles. Treatment of DoHH2 cells with CD22-targeted polymeric micelles containing 15 nmol/l siRNA produced 70% reduction of gene expression. This CD22-targeted polymer carrier may be useful for siRNA delivery to lymphoma cells. PMID:21629223
Anti-CD22 antibody targeting of pH-responsive micelles enhances small interfering RNA delivery and gene silencing in lymphoma cells.

PubMed

Palanca-Wessels, Maria C; Convertine, Anthony J; Cutler-Strom, Richelle; Booth, Garrett C; Lee, Fan; Berguig, Geoffrey Y; Stayton, Patrick S; Press, Oliver W

2011-08-01

The application of small interfering RNA (siRNA) for cancer treatment is a promising strategy currently being explored in early phase clinical trials. However, efficient systemic delivery limits clinical implementation. We developed and tested a novel delivery system comprised of (i) an internalizing streptavidin-conjugated monoclonal antibody (mAb-SA) directed against CD22 and (ii) a biotinylated diblock copolymer containing both a positively charged siRNA condensing block and a pH-responsive block to facilitate endosome release. The modular design of the carrier facilitates the exchange of different targeting moieties and siRNAs to permit its usage in a variety of tumor types. The polymer was synthesized using the reversible addition fragmentation chain transfer (RAFT) technique and formed micelles capable of binding siRNA and mAb-SA. A hemolysis assay confirmed the predicted membrane destabilizing activity of the polymer under acidic conditions typical of the endosomal compartment. Enhanced siRNA uptake was demonstrated in DoHH2 lymphoma and transduced HeLa-R cells expressing CD22 but not in CD22 negative HeLa-R cells. Gene knockdown was significantly improved with CD22-targeted vs. nontargeted polymeric micelles. Treatment of DoHH2 cells with CD22-targeted polymeric micelles containing 15 nmol/l siRNA produced 70% reduction of gene expression. This CD22-targeted polymer carrier may be useful for siRNA delivery to lymphoma cells.
Dual Electrophoresis Detection System for Rapid and Sensitive Immunoassays with Nanoparticle Signal Amplification

NASA Astrophysics Data System (ADS)

Zhang, Fangfang; Ma, Junjie; Watanabe, Junji; Tang, Jinlong; Liu, Huiyu; Shen, Heyun

2017-02-01

An electrophoretic technique was combined with an enzyme-linked immunosorbent assay (ELISA) system to achieve a rapid and sensitive immunoassay. A cellulose acetate filter modified with polyelectrolyte multilayer (PEM) was used as a solid substrate for three-dimensional antigen-antibody reactions. A dual electrophoresis process was used to induce directional migration and local condensation of antigens and antibodies at the solid substrate, avoiding the long diffusion times associated with antigen-antibody reactions in conventional ELISAs. The electrophoretic forces drove two steps in the ELISA process, namely the adsorption of antigen, and secondary antibody-labelled polystyrene nanoparticles (NP-Ab). The total time needed for dual electrophoresis-driven detection was just 4 min, nearly 2 h faster than a conventional ELISA system. Moreover, the rapid NP-Ab electrophoresis system simultaneously achieved amplification of the specific signal and a reduction in noise, leading to a more sensitive NP-Ab immunoassay with a limit of detection (LOD) of 130 fM, and wide range of detectable concentrations from 0.13 to 130 pM. These results suggest that the combination of dual electrophoresis detection and NP-Ab signal amplification has great potential for future immunoassay systems.
A perfusion culture system using a stirred ceramic membrane reactor for hyperproduction of IgG2a monoclonal antibody by hybridoma cells.

PubMed

Dong, Haodi; Tang, Ya-Jie; Ohashi, Ryo; Hamel, Jean-François P

2005-01-01

A novel perfusion culture system for efficient production of IgG2a monoclonal antibody (mAb) by hybridoma cells was developed. A ceramic membrane module was constructed and used as a cell retention device installed in a conventional stirred-tank reactor during the perfusion culture. Furthermore, the significance of the control strategy of perfusion rate (volume of fresh medium/working volume of reactor/day, vvd) was investigated. With the highest increasing rate (deltaD, vvd per day, vvdd) of perfusion rate, the maximal viable cell density of 3.5 x 10(7) cells/mL was obtained within 6 days without any limitation and the cell viability was maintained above 95%. At lower deltaD's, the cell growth became limited. Under nutrient-limited condition, the specific cell growth rate (mu) was regulated by deltaD. During the nonlimited growth phase, the specific mAb production rate (qmAb) remained constant at 0.26 +/- 0.02 pg/cell x h in all runs. During the cell growth-limited phase, qmAb was regulated by deltaD within the range of 0.25-0.65 vvdd. Under optimal conditions, qmAb of 0.80 and 2.15 pg/cell x h was obtained during the growth-limited phase and stationary phase, respectively. The overall productivity and yield were 690 mg/L x day and 340 mg/L x medium, respectively. This study demonstrated that this novel perfusion culture system for suspension mammalian cells can support high cell density and efficient mAb production and that deltaD is an important control parameter to regulate and achieve high mAb production.
Nitric Acid Uptake on Subtropical Cirrus Cloud Particles

NASA Technical Reports Server (NTRS)

2004-01-01

The redistribution of HNO3 via uptake and sedimentation by cirrus cloud particles is considered an important term in the upper tropospheric budget of reactive nitrogen. Numerous cirrus cloud encounters by the NASA WB-57F high-altitude research aircraft during CRYSTAL-FACE were accompanied by the observation of condensed-phase HNO3 with the NOAA chemical ionization mass spectrometer. The instrument measures HNO3 with two independent channels of detection connected to separate forward- and downward-facing inlets that allow a determination of the amount of HNO3 condensed on ice particles. Subtropical cirrus clouds, as indicated by the presence of ice particles, were observed coincident with condensed-phase HNO3 at temperatures of 197 K - 224 K and pressures of 122 hPa - 224 hPa. Maximum levels of condensed-phase HNO3 approached the gas-phase equivalent of 0.8 ppbv. Ice particle surface coverages as high as 1.4- 10(exp 14) molecules/sq cm were observed. A dissociative Langmuir adsorption model, when using an empirically derived HNO3 adsorption enthalpy of -11.0 kcal/mol, effectively describes the observed molecular coverages to within a factor of 5. The percentage of total HNO3 in the condensed phase ranged from near zero to 100% in the observed cirrus clouds. With volume-weighted mean particle diameters up to 700 pm and particle fall velocities up to 10 m/s, some observed clouds have significant potential to redistribute HNO3 in the upper troposphere.
Improving the extraction of l-phenylalanine by the use of ionic liquids as adjuvants in aqueous biphasic systems.

PubMed

Yang, Hongpeng; Chen, Li; Zhou, Cunshan; Yu, Xiaojie; Yagoub, Abu ElGasim A; Ma, Haile

2018-04-15

Polyethylene glycol (PEG) is widely used in the polymer-salt systems. However, the low polarity of the PEG-rich phase limits the application of aqueous biphasic systems (ABS). To overcome this disadvantage, a small quantity of ionic liquid (IL) was used as an adjuvant in ABS to enlarge the polarity range. Therefore, an innovative study involving addition of 4wt% imidazolium-based ILs to the PEG 600/NaH 2 PO 4 ABS, aiming at controlling the phase behavior and extraction ability, was carried out. The phase diagrams, the tie-lines and the partitioning behavior of l-phenylalanine and ILs were studied in these systems. The results reveal that l-phenylalanine preferentially partitions for the PEG-rich phase. The addition of 4wt% IL to ABS controls the partitioning behavior of l-phenylalanine, which depends on the type of IL employed. Moreover, it is verified that increasing temperature lead to a decrease in the partition coefficient of l-phenylalanine. Copyright © 2017 Elsevier Ltd. All rights reserved.
Flows with fractional quantum circulation in Bose-Einstein condensates induced by nontopological phase defects

NASA Astrophysics Data System (ADS)

Kanai, Toshiaki; Guo, Wei; Tsubota, Makoto

2018-01-01

It is a common view that rotational motion in a superfluid can exist only in the presence of topological defects, i.e., quantized vortices. However, in our numerical studies on the merging of two concentric Bose-Einstein condensates with axial symmetry in two-dimensional space, we observe the emergence of a spiral dark soliton when one condensate has a nonzero initial angular momentum. This spiral dark soliton enables the transfer of angular momentum between the condensates and allows the merged condensate to rotate even in the absence of quantized vortices. Our examination of the flow field around the soliton strikingly reveals that its sharp endpoint can induce flow like a vortex point but with a fraction of a quantized circulation. This interesting nontopological "phase defect" may generate broad interest since rotational motion is essential in many quantum transport processes.

Scanning Tunneling Microscopy Observation of Phonon Condensate

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

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less
Scanning Tunneling Microscopy Observation of Phonon Condensate

PubMed Central

Altfeder, Igor; Voevodin, Andrey A.; Check, Michael H.; Eichfeld, Sarah M.; Robinson, Joshua A.; Balatsky, Alexander V.

2017-01-01

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formation of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature. PMID:28225066
Scanning Tunneling Microscopy Observation of Phonon Condensate

DOE PAGES

Altfeder, Igor; Balatsky, Alexander V.; Voevodin, Andrey A.; ...

2017-02-22

Using quantum tunneling of electrons into vibrating surface atoms, phonon oscillations can be observed on the atomic scale. Phonon interference patterns with unusually large signal amplitudes have been revealed by scanning tunneling microscopy in intercalated van der Waals heterostructures. Our results show that the effective radius of these phonon quasi-bound states, the real-space distribution of phonon standing wave amplitudes, the scattering phase shifts, and the nonlinear intermode coupling strongly depend on the presence of defect-induced scattering resonance. The observed coherence of these quasi-bound states most likely arises from phase- and frequency-synchronized dynamics of all phonon modes, and indicates the formationmore » of many-body condensate of optical phonons around resonant defects. We found that increasing the strength of the scattering resonance causes the increase of the condensate droplet radius without affecting the condensate fraction inside it. The condensate can be observed at room temperature.« less
Toward the theory of fermionic condensation

NASA Astrophysics Data System (ADS)

Khodel, V. A.

2017-04-01

The diagrammatic technique elaborated by Belyaev for the theory of a Fermi liquid has been implemented to analyze the behavior of Fermi systems beyond the topological phase transition point, where the fermionic condensate appears. It has been shown that the inclusion of the interaction between the condensate and above-condensate particles leads to the emergence of a gap in the single-particle excitation spectrum of these particles even in the absence of Cooper pairing. Hence, the emergence of this gap in homogeneous electron systems of silicon field-effect structures leads to a metal-insulator phase transition rather than to superconductivity. It has been shown that the same interaction explains the nature of the Fermi arc structure in twodimensional electron systems of cuprates.
Quark-hadron phase structure of QCD matter from SU(4) Polyakov linear sigma model

NASA Astrophysics Data System (ADS)

Diab, Abdel Magied Abdel Aal; Tawfik, Abdel Nasser

2018-04-01

The SU(4) Polyakov linear sigma model (PLSM) is extended towards characterizing the chiral condensates, σl, σs and σc of light, strange and charm quarks, respectively and the deconfinement order-parameters φ and φ at finite temperatures and densities (chemical potentials). The PLSM is considered to study the QCD equation of state in the presence of the chiral condensate of charm for different finite chemical potentials. The PLSM results are in a good agreement with the recent lattice QCD simulations. We conclude that, the charm condensate is likely not affected by the QCD phase-transition, where the corresponding critical temperature is greater than that of the light and strange quark condensates.
Universal Themes of Bose-Einstein Condensation

NASA Astrophysics Data System (ADS)

Proukakis, Nick P.; Snoke, David W.; Littlewood, Peter B.

2017-04-01

Foreword; List of contributors; Preface; Part I. Introduction: 1. Universality and Bose-Einstein condensation: perspectives on recent work D. W. Snoke, N. P. Proukakis, T. Giamarchi and P. B. Littlewood; 2. A history of Bose-Einstein condensation of atomic hydrogen T. Greytak and D. Kleppner; 3. Twenty years of atomic quantum gases: 1995-2015 W. Ketterle; 4. Introduction to polariton condensation P. B. Littlewood and A. Edelman; Part II. General Topics: Editorial notes; 5. The question of spontaneous symmetry breaking in condensates D. W. Snoke and A. J. Daley; 6. Effects of interactions on Bose-Einstein condensation R. P. Smith; 7. Formation of Bose-Einstein condensates M. J. Davis, T. M. Wright, T. Gasenzer, S. A. Gardiner and N. P. Proukakis; 8. Quenches, relaxation and pre-thermalization in an isolated quantum system T. Langen and J. Schmiedmayer; 9. Ultracold gases with intrinsic scale invariance C. Chin; 10. Berezinskii-Kosterlitz-Thouless phase of a driven-dissipative condensate N. Y. Kim, W. H. Nitsche and Y. Yamamoto; 11. Superfluidity and phase correlations of driven dissipative condensates J. Keeling, L. M. Sieberer, E. Altman, L. Chen, S. Diehl and J. Toner; 12. BEC to BCS crossover from superconductors to polaritons A. Edelman and P. B. Littlewood; Part III. Condensates in Atomic Physics: Editorial notes; 13. Probing and controlling strongly correlated quantum many-body systems using ultracold quantum gases I. Bloch; 14. Preparing and probing chern bands with cold atoms N. Goldman, N. R. Cooper and J. Dalibard; 15. Bose-Einstein condensates in artificial gauge fields L. J. LeBlanc and I. B. Spielman; 16. Second sound in ultracold atomic gases L. Pitaevskii and S. Stringari; 17. Quantum turbulence in atomic Bose-Einstein condensates N. G. Parker, A. J. Allen, C. F. Barenghi and N. P. Proukakis; 18. Spinor-dipolar aspects of Bose-Einstein condensation M. Ueda; Part IV. Condensates in Condensed Matter Physics: Editorial notes; 19. Bose-Einstein condensation of photons and grand-canonical condensate fluctuations J. Klaers and M. Weitz; 20. Laser operation and Bose-Einstein condensation: analogies and differences A. Chiocchetta, A. Gambassi and I. Carusotto; 21. Vortices in resonant polariton condensates in semiconductor microcavities D. N. Krizhanovskii, K. Guda, M. Sich, M. S. Skolnick, L. Dominici and D. Sanvitto; 22. Optical control of polariton condensates G. Christmann, P. G. Savvidis and J. J. Baumberg; 23. Disorder, synchronization and phase-locking in non-equilibrium Bose-Einstein condensates P. R. Eastham and B. Rosenow; 24. Collective topological excitations in 1D polariton quantum fluids H. Terças, D. D. Solnyshkov and G. Malpuech; 25. Microscopic theory of Bose-Einstein condensation of magnons at room temperature H. Salman, N. G. Berloff and S. O. Demokritov; 26. Spintronics and magnon Bose-Einstein condensation R. A. Duine, A. Brataas, S. A. Bender and Y. Tserkovnyak; 27. Spin-superfluidity and spin-current mediated non-local transport H. Chen and A. H. MacDonald; 28. Bose-Einstein condensation in quantum magnets C. Kollath, T. Giamarchi and C. Rüegg; Part V. Condensates in Astrophysics and Cosmology: Editorial notes; 29. Bose-Einstein condensates in neutron stars C. J. Pethick, T. Schäfer and A. Schwenk; 30. A simulated cosmological metric: the superfluid 3He condensate G. R. Pickett; 31. Cosmic axion Bose-Einstein condensation N. Banik and P. Sikivie; 32. Graviton BECs: a new approach to quantum gravity G. Dvali and C. Gomez; Universal Bose-Einstein condensation workshop; Index.
Dissociative Electron Attachment in the condensed phase: sample morphology and bio-molecules

NASA Astrophysics Data System (ADS)

Bass, A. D.

2001-10-01

Recent electron impact experiments on condensed plasmid DNA have shown low energy electrons to be remarkably effective in causing damage and reveal that electron-scattering phenomena, such as transient anion formation and their decay via dissociative electron attachment, play a central role in this process. Such experiments may prompt a revision of our understanding of the mutagenic effects of radiation and have significant implications for both radiotherapy and radio-protection. These results can be better understood by investigating electron scattering with the various functional constituents of DNA in condensed environments. Recent work, to be presented here, has focused on electron attachment processes in condensed DNA bases and sugar-like analogues of the DNA backbone, as evidenced by the desorption of fragment anions. Despite this progress, a complete understanding of these processes requires parallel study of simpler `model' systems, which allow the characteristic condensed-phase phenomena modulating electron-scattering to be identified. Factors affecting anion formation and DEA can been classed as either intrinsic (affecting the properties of the resonance) or extrinsic (modifying the energy of electrons before attachment and/or the reactions of fragments, post-dissociation). In this talk we will present new results in which the extrinsic factors of porosity and phase of a sample are probed via the desorption of anionic fragments from either the pure film or from probe molecules condensed upon its surface. We show that anion desorption and hence our ability to observe DEA process, is highly sensitive to sample morphology and phase, a property which can be exploited to study the morphology of the film itself.
Textbook Forum: Equilibrium Constants of Chemical Reactions Involving Condensed Phases: Pressure Dependence and Choice of Standard State.

ERIC Educational Resources Information Center

Perlmutter-Hayman, Berta

1984-01-01

Problems of equilibria in condensed phases (particularly those involving solutes in dilute solutions) are encountered by students in their laboratory work; the thermodynamics of these equilibria is neglected in many textbooks. Therefore, several aspects of this topic are explored, focusing on pressure dependence and choice of standard state. (JN)
On the state of the emitter of the 3.3 micron unidentified infrared band - Absorption spectroscopy of polycyclic aromatic hydrocarbon species

NASA Technical Reports Server (NTRS)

Flickinger, Gregory C.; Wdowiak, Thomas J.; Gomez, Percy L.

1991-01-01

Results of absorption measurements indicate that the PAH species responsible for the UIR (unidentified infrared) emission probably exist in a condensed form rather than as isolated molecules. It is shown that the peak absorption of the C-H stretch feature of vapor-phase PAHs occurs at a higher frequency than that of the condensed-phase PAHs and does not match the 3.289-micron interstellar feature. The vapor-phase experiments duplicate the phenomenon of the 3.3-micron profile simplification of PAH in KBr at elevated temperature. This confirms that the change of the profile with temperature is an intrinsic molecular effect, and is not a consequence of matrix (KBr) or condensed state interactions.
Flow of Combustion Products Containing Condensed-Phase Particles over a Recessed Vectorable Jet Nozzle

NASA Astrophysics Data System (ADS)

Volkov, K. N.; Denisikhin, S. V.; Emel'yanov, V. N.; Teterina, I. V.

2017-09-01

The flow of combustion products containing condensed-phase particles over the recessed vectorable nozzle of a solid-propellant rocket motor was investigated with the use of the Reynolds-averaged Navier-Stokes equations, equations of the k-ɛ model of turbulence, and the Lagrange approach. The fields of flows of combustion products and the mechanical trajectories of condensed-phase particles in the charge channel, the prenozzle space, and the nozzle unit of this motor were calculated for different angles of swing of the nozzle. The formation of vortices in the gas flow in the neighborhood of the downstream cover of the nozzle and their influence on the movement of particles different in size were considered.
A Root-Expressed l-Phenylalanine:4-Hydroxyphenylpyruvate Aminotransferase Is Required for Tropane Alkaloid Biosynthesis in Atropa belladonna[C][W

PubMed Central

Bedewitz, Matthew A.; Góngora-Castillo, Elsa; Uebler, Joseph B.; Gonzales-Vigil, Eliana; Wiegert-Rininger, Krystle E.; Childs, Kevin L.; Hamilton, John P.; Vaillancourt, Brieanne; Yeo, Yun-Soo; Chappell, Joseph; DellaPenna, Dean; Jones, A. Daniel; Buell, C. Robin; Barry, Cornelius S.

2014-01-01

The tropane alkaloids, hyoscyamine and scopolamine, are medicinal compounds that are the active components of several therapeutics. Hyoscyamine and scopolamine are synthesized in the roots of specific genera of the Solanaceae in a multistep pathway that is only partially elucidated. To facilitate greater understanding of tropane alkaloid biosynthesis, a de novo transcriptome assembly was developed for Deadly Nightshade (Atropa belladonna). Littorine is a key intermediate in hyoscyamine and scopolamine biosynthesis that is produced by the condensation of tropine and phenyllactic acid. Phenyllactic acid is derived from phenylalanine via its transamination to phenylpyruvate, and mining of the transcriptome identified a phylogenetically distinct aromatic amino acid aminotransferase (ArAT), designated Ab-ArAT4, that is coexpressed with known tropane alkaloid biosynthesis genes in the roots of A. belladonna. Silencing of Ab-ArAT4 disrupted synthesis of hyoscyamine and scopolamine through reduction of phenyllactic acid levels. Recombinant Ab-ArAT4 preferentially catalyzes the first step in phenyllactic acid synthesis, the transamination of phenylalanine to phenylpyruvate. However, rather than utilizing the typical keto-acid cosubstrates, 2-oxoglutarate, pyruvate, and oxaloacetate, Ab-ArAT4 possesses strong substrate preference and highest activity with the aromatic keto-acid, 4-hydroxyphenylpyruvate. Thus, Ab-ArAT4 operates at the interface between primary and specialized metabolism, contributing to both tropane alkaloid biosynthesis and the direct conversion of phenylalanine to tyrosine. PMID:25228340
Jamming and condensation in one-dimensional driven flow

NASA Astrophysics Data System (ADS)

Soh, Hyungjoon; Ha, Meesoon; Jeong, Hawoong

2018-03-01

We revisit the slow-bond (SB) problem of the one-dimensional (1D) totally asymmetric simple exclusion process (TASEP) with modified hopping rates. In the original SB problem, it turns out that a local defect is always relevant to the system as jamming, so that phase separation occurs in the 1D TASEP. However, crossover scaling behaviors are also observed as finite-size effects. In order to check if the SB can be irrelevant to the system with particle interaction, we employ the condensation concept in the zero-range process. The hopping rate in the modified TASEP depends on the interaction parameter and the distance up to the nearest particle in the moving direction, besides the SB factor. In particular, we focus on the interplay of jamming and condensation in the current-density relation of 1D driven flow. Based on mean-field calculations, we present the fundamental diagram and the phase diagram of the modified SB problem, which are numerically checked. Finally, we discuss how the condensation of holes suppresses the jamming of particles and vice versa, where the partially condensed phase is the most interesting, compared to that in the original SB problem.
Jamming and condensation in one-dimensional driven flow.

PubMed

Soh, Hyungjoon; Ha, Meesoon; Jeong, Hawoong

2018-03-01

We revisit the slow-bond (SB) problem of the one-dimensional (1D) totally asymmetric simple exclusion process (TASEP) with modified hopping rates. In the original SB problem, it turns out that a local defect is always relevant to the system as jamming, so that phase separation occurs in the 1D TASEP. However, crossover scaling behaviors are also observed as finite-size effects. In order to check if the SB can be irrelevant to the system with particle interaction, we employ the condensation concept in the zero-range process. The hopping rate in the modified TASEP depends on the interaction parameter and the distance up to the nearest particle in the moving direction, besides the SB factor. In particular, we focus on the interplay of jamming and condensation in the current-density relation of 1D driven flow. Based on mean-field calculations, we present the fundamental diagram and the phase diagram of the modified SB problem, which are numerically checked. Finally, we discuss how the condensation of holes suppresses the jamming of particles and vice versa, where the partially condensed phase is the most interesting, compared to that in the original SB problem.
Analytical Approach in DeCoM

NASA Technical Reports Server (NTRS)

Patel, Deepak

2011-01-01

There are many papers on describing a LHP as an overall system, but few detail on the condenser section of a loop heat pipe. The DeCoM (Deepak Condenser Model) method utilizes user set initial parameters in-order to simulate a condenser by calculating the interactions between the fluid and the wall. Equations are derived for two sections of the condenser: a two-phase section and a subcooled (liquid) section. All Equations are based upon the conservation of energy theory, from which fluid temperature, and fluid quality values are solved. In order to solve for the heat transfer value, between fluid and the wall in two phase section, the Lockhart-Martinelli correlation method was implemented as a solution approach. For Liquid phase, the Reynolds number was used in-order to differentiate the flow state, from either turbulent or laminar, and Nusselt number was used to solve for the film coefficient. To represent these calculations for both sections a flow chart is presented in order to display the execution process of DeCoM. The benefit of DeCoM is that it is capable of performing preliminary analysis without requiring a license and without much of users knowledge on condensers.
Interferometric source of multi-color, multi-beam entangled photons with mirror and mixer

DOEpatents

Dress, William B.; Kisner, Roger A.; Richards, Roger K.

2004-06-01

53 Systems and methods are described for an interferometric source of multi-color, multi-beam entangled photons. An apparatus includes: a multi-refringent device optically coupled to a source of coherent energy, the multi-refringent device providing a beam of multi-color entangled photons; a condenser device optically coupled to the multi-refringent device, the condenser device i) including a mirror and a mixer and ii) converging two spatially resolved portions of the beam of multi-color entangled photons into a converged multi-color entangled photon beam; a tunable phase adjuster optically coupled to the condenser device, the tunable phase adjuster changing a phase of at least a portion of the converged multi-color entangled photon beam to generate a first interferometeric multi-color entangled photon beam; and a beam splitter optically coupled to the condenser device, the beam splitter combining the first interferometeric multi-color entangled photon beam with a second interferometric multi-color entangled photon beam.
Reconciling phase diffusion and Hartree-Fock approximation in condensate systems

NASA Astrophysics Data System (ADS)

Giorgi, Gian Luca; de Pasquale, Ferdinando

2012-01-01

Despite the weakly interacting regime, the physics of Bose-Einstein condensates is widely affected by particle-particle interactions. They determine quantum phase diffusion, which is known to be the main cause of loss of coherence. Studying a simple model of two interacting Bose systems, we show how to predict the appearance of phase diffusion beyond the Bogoliubov approximation, providing a self-consistent treatment in the framework of a generalized Hartree-Fock-Bogoliubov perturbation theory.
Concise solid-phase synthesis of inverse poly(amidoamine) dendrons using AB2 building blocks.

PubMed

Huang, Adela Ya-Ting; Tsai, Ching-Hua; Chen, Hsing-Yin; Chen, Hui-Ting; Lu, Chi-Yu; Lin, Yu-Ting; Kao, Chai-Lin

2013-06-28

A concise solid-phase synthesis of inverse poly(amidoamine) dendrons was developed. Upon introduction of AB2-type monomers, each dendron generation was constructed via one reaction. G2 to G5 dendrons were constructed in a peptide synthesizer in 93%, 89%, 82%, and 78% yields, respectively, within 5 days.
Modeling of Bulk Evaporation and Condensation

NASA Technical Reports Server (NTRS)

Anghaie, S.; Ding, Z.

1996-01-01

This report describes the modeling and mathematical formulation of the bulk evaporation and condensation involved in liquid-vapor phase change processes. An internal energy formulation, for these phase change processes that occur under the constraint of constant volume, was studied. Compared to the enthalpy formulation, the internal energy formulation has a more concise and compact form. The velocity and time scales of the interface movement were obtained through scaling analysis and verified by performing detailed numerical experiments. The convection effect induced by the density change was analyzed and found to be negligible compared to the conduction effect. Two iterative methods for updating the value of the vapor phase fraction, the energy based (E-based) and temperature based (T-based) methods, were investigated. Numerical experiments revealed that for the evaporation and condensation problems the E-based method is superior to the T-based method in terms of computational efficiency. The internal energy formulation and the E-based method were used to compute the bulk evaporation and condensation processes under different conditions. The evolution of the phase change processes was investigated. This work provided a basis for the modeling of thermal performance of multi-phase nuclear fuel elements under variable gravity conditions, in which the buoyancy convection due to gravity effects and internal heating are involved.
Direct observation of growth and collapse of a Bose-Einstein condensate with attractive interactions

NASA Astrophysics Data System (ADS)

Gerton, Jordan M.; Strekalov, Dmitry; Prodan, Ionut; Hulet, Randall G.

2000-12-01

Quantum theory predicts that Bose-Einstein condensation of a spatially homogeneous gas with attractive interactions is precluded by a conventional phase transition into either a liquid or solid. When confined to a trap, however, such a condensate can form, provided that its occupation number does not exceed a limiting value. The stability limit is determined by a balance between the self-attractive forces and a repulsion that arises from position-momentum uncertainty under conditions of spatial confinement. Near the stability limit, self-attraction can overwhelm the repulsion, causing the condensate to collapse. Growth of the condensate is therefore punctuated by intermittent collapses that are triggered by either macroscopic quantum tunnelling or thermal fluctuation. Previous observations of growth and collapse dynamics have been hampered by the stochastic nature of these mechanisms. Here we report direct observations of the growth and subsequent collapse of a 7Li condensate with attractive interactions, using phase-contrast imaging. The success of the measurement lies in our ability to reduce the stochasticity in the dynamics by controlling the initial number of condensate atoms using a two-photon transition to a diatomic molecular state.
Condensed bridgehead nitrogen heterocyclic system: synthesis and pharmacological activities of 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole derivatives of ibuprofen and biphenyl-4-yloxy acetic acid.

PubMed

Amir, Mohd; Kumar, Harish; Javed, S A

2008-10-01

Several 3,6-disubstituted-1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazoles were prepared by condensation of 4-amino-5-substituted-3-mercapto-(4H)-1,2,4-triazoles (3a,b) with various substituted aromatic acids and aryl/alkyl isothiocyanates through a one-pot reaction. These compounds were investigated for their anti-inflammatory, analgesic, ulcerogenic, lipid peroxidation, antibacterial and antifungal activities. Some of the synthesized compounds showed potent anti-inflammatory activity along with minimal ulcerogenic effect and lipid peroxidation, compared to those of ibuprofen and flurbiprofen. Some of the tested compounds also showed moderate antimicrobial activity against tested bacterial and fungal strains.

DCA_Tools

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

Summers, Michael S

2017-11-08

HPC software for ab-initio, condensed-matter physics, quantum mechanics calculations needs to be built on top of well tested libraries some of which address requirements unique to the programming domain. During the development of the DCA++ code, that we use in our research, we have developed a collection of libraries that may be of use to other computational scientists working in the same or similar domains. The libraries include: a) a pythonic input-language system, b) tensors whose shape is constructed from generalized dimension objects such at time domains. frequency domains, momentum domains, vertex domains et. al. and c) linear algebra operationsmore » that resolve to BLA/LAPACK operations when possible. This supports the implementation of Greens functions and operations on them such as are used in condensed matter physics.« less
Scattering length of composite bosons in the three-dimensional BCS-BEC crossover

NASA Astrophysics Data System (ADS)

Salasnich, L.; Bighin, G.

2015-03-01

We study the zero-temperature grand potential of a three-dimensional superfluid made of ultracold fermionic alkali-metal atoms in the BCS-BEC crossover. In particular, we analyze the zero-point energy of both fermionic single-particle excitations and bosonic collective excitations. The bosonic elementary excitations, which are crucial to obtain a reliable equation of state in the Bose-Einstein condensate regime, are obtained with a low-momentum expansion up to the forth order of the quadratic (Gaussian) action of the fluctuating pairing field. By performing a cutoff regularization and renormalization of Gaussian fluctuations, we find that the scattering length aB of composite bosons, bound states of fermionic pairs, is given by aB=(2 /3 ) aF , where aF is the scattering length of fermions.
Carbon Nanotube Chopped Fiber for Enhanced Properties in Additive Manufacturing

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

Menchhofer, Paul A.; Johnson, Joseph E.; Lindahl, John M.

2016-06-06

Nanocomp Technologies, Inc. is working with Oak Ridge National Laboratory to develop carbon nanotube (CNT) composite materials and evaluate their use in additive manufacturing (3D printing). The first phase demonstrated feasibility and improvements for carbon nanotube (CNT)- acrylonitrile butadiene styrene (ABS) composite filaments use in additive manufacturing, with potential future work centering on further improvements. By focusing the initial phase on standard processing methods (developed mainly for the incorporation of carbon fibers in ABS) and characterization techniques, a basis of knowledge for the incorporation of CNTs in ABS was learned. The ability to understand the various processing variables is criticalmore » to the successful development of these composites. From the degradation effects on ABS (caused by excessive temperatures), to the length of time the ABS is in the melt state, to the order of addition of constituents, and also to the many possible mixing approaches, a workable flow sequence that addresses each processing step is critical to the final material properties. Although this initial phase could not deal with each of these variables in-depth, a future study is recommended that will build on the lessons learned for this effort.« less
Competing role of Interactions in Synchronization of Exciton-Polariton condensates

NASA Astrophysics Data System (ADS)

Khan, Saeed; Tureci, Hakan E.

We present a theoretical study of synchronization dynamics in incoherently pumped exciton-polariton condensates in coupled traps. Our analysis is based on an expansion in non-Hermitian modes that take into account the trapping potential and the pump-induced complex-valued potential. We find that polariton-polariton and reservoir-polariton interactions play competing roles in the emergence of a synchronized phase as pumping power is increased, leading to qualitatively different synchronized phases. Crucially, these interactions can also act against each other to hinder synchronization. We present a phase diagram and explain the general characteristics of these phases using a generalized Adler equation. Our work sheds light on dynamics strongly influenced by competing interactions particular to incoherently pumped exciton-polariton condensates, which can lead to interesting features in recently engineered polariton lattices. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering.
Anisotropic properties of phase separation in two-component dipolar Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Wang, Wei; Li, Jinbin

2018-03-01

Using Crank-Nicolson method, we calculate ground state wave functions of two-component dipolar Bose-Einstein condensates (BECs) and show that, due to dipole-dipole interaction (DDI), the condensate mixture displays anisotropic phase separation. The effects of DDI, inter-component s-wave scattering, strength of trap potential and particle numbers on the density profiles are investigated. Three types of two-component profiles are present, first cigar, along z-axis and concentric torus, second pancake (or blood cell), in xy-plane, and two non-uniform ellipsoid, separated by the pancake and third two dumbbell shapes.
Formation of Silicate Grains in Circumstellar Environments: Experiment, Theory and Observations

NASA Technical Reports Server (NTRS)

Castleman, A., Jr.; Reber, A.; Clayborne, P.; Reveles, J.; Khanna, S.; Ali, A.

2006-01-01

Amongst chemical reactions (1) in the molecular universe (2), condensation reaction is probably the most poorly understood. The condensation of a solid from its components in the gas phase occurs in many parts of our galaxy such as stellar mass outflows, the terrestrial region of protoplanetary disks and in primordial solar nebula (3). But how does the transition occur from molecules to intermediate clusters to macroscopic grains? The major focus of the present work is the identification of chemical condensation reaction pathways that lead to the formation of stoichiometry, composition and crystallinity of cosmic silicates from vapor phase species.
Nitric Acid Uptake on Subtropical Cirrus Cloud Particles

NASA Technical Reports Server (NTRS)

Popp, P. J.; Gao, R. S.; Marcy, T. P.; Fahey, D. W.; Hudson, P. K.; Thompson, T. L.; Kaercher, B.; Ridley, B. A.; Weinheimer, A. J.; Knapp, D. J.;

2004-01-01

The redistribution of HNO3 via uptake and sedimentation by cirrus cloud particles is considered an important term in the upper tropospheric budget of reactive nitrogen. Numerous cirrus cloud encounters by the NASA WB-57F high-altitude research aircraft during the Cirrus Regional Study of Tropical Anvils and Cirrus Layers-Florida Area Cirrus Experiment (CRYSTAL-FACE) were accompanied by the observation of condensed-phase HNO3 with the NOAA chemical ionization mass spectrometer. The instrument measures HNO3 with two independent channels of detection connected to separate forward and downward facing inlets that allow a determination of the amount of HNO3 condensed on ice particles. Subtropical cirrus clouds, as indicated by the presence of ice particles, were observed coincident with condensed-phase HNO3 at temperatures of 197-224 K and pressures of 122-224 hPa. Maximum levels of condensed-phase HNO3 approached the gas-phase equivalent of 0.8 ppbv. Ice particle surface coverages as high as 1.4 # 10(exp 14) molecules/ square cm were observed. A dissociative Langmuir adsorption model, when using an empirically derived HNO3 adsorption enthalpy of -11.0 kcal/mol, effectively describes the observed molecular coverages to within a factor of 5. The percentage of total HNO3 in the condensed phase ranged from near zero to 100% in the observed cirrus clouds. With volume-weighted mean particle diameters up to 700 ?m and particle fall velocities up to 10 m/s, some observed clouds have significant potential to redistribute HNO3 in the upper troposphere.

Vapor-crystal phase transition in synthesis of paracetamol films by vacuum evaporation and condensation

NASA Astrophysics Data System (ADS)

Belyaev, A. P.; Rubets, V. P.; Antipov, V. V.; Bordei, N. S.; Zarembo, V. I.

2014-03-01

We report on the structural and technological investigations of the vapor-crystal phase transition during synthesis of paracetamol films of the monoclinic system by vacuum evaporation and condensation in the temperature range 220-320 K. The complex nature of the transformation accompanied by the formation of a gel-like phase is revealed. The results are interpreted using a model according to which the vapor-crystal phase transition is not a simple first-order phase transition, but is a nonlinear superposition of two phase transitions: a first-order transition with a change in density and a second-order phase transition with a change in ordering. Micrographs of the surface of the films are obtained at different phases of formation.
The Darzens Condensation: Structure Determination through Spectral Analysis and Understanding Substrate Reactivity

ERIC Educational Resources Information Center

Crouch, R. David; Holden, Michael S.; Romany, Candice A.

2004-01-01

The use of KOH and a phase transfer catalyst to achieve diastereoselective Darzens condensation is described and a modification of the method for use in organic chemistry is carried out. The experiment involves the condensation of t-butyl chloroacentate and p-tolualdehyde with KOH and benzyltriethylammonium chloride in THF.
Parity bifurcations in trapped multistable phase locked exciton-polariton condensates

NASA Astrophysics Data System (ADS)

Tan, E. Z.; Sigurdsson, H.; Liew, T. C. H.

2018-02-01

We present a theoretical scheme for multistability in planar microcavity exciton-polariton condensates under nonresonant driving. Using an excitation profile resulting in a spatially patterned condensate, we observe organized phase locking which can abruptly reorganize as a result of pump induced instability made possible by nonlinear interactions. For π /2 symmetric systems this reorganization can be regarded as a parity transition and is found to be a fingerprint of multistable regimes existing over a finite range of excitation strengths. The natural degeneracy of the planar equations of motion gives rise to parity bifurcation points where the condensate, as a function of excitation intensity, bifurcates into one of two anisotropic degenerate solutions. Deterministic transitions between multistable states are made possible using controlled nonresonant pulses, perturbing the solution from one attractor to another.
In vitro phase I metabolism of gamabufotalin and arenobufagin: Reveal the effect of substituent group on metabolic stability.

PubMed

Feng, Yujie; Wang, Chao; Tian, Xiangge; Huo, Xiaokui; Feng, Lei; Sun, Chengpeng; Ge, Guangbo; Yang, Ling; Ning, Jing; Ma, Xiaochi

2017-09-01

Bufadienolides are a major class of bioactive compounds derived from amphibian skin secretion. Gamabufotalin (GB) and arenobufagin (AB) are among the top of the intensively investigated natural bufadienolides for their outstanding biological activities. This study aimed to characterize the phase I metabolism of GB and AB with respect to the metabolic profiles, enzymes involved, and catalytic efficacy, thereafter tried to reveal substituent effects on metabolism. Two mono-hydroxylated products of GB and AB were detected in the incubation mixtures, and they were accurately identified as 1- and 5-hydroxylated bufadienolides by NMR and HPLC-MS techniques. Reaction phenotyping studies demonstrated that CYP3A mediated the metabolism of the two bufadienolides with a high specific selectivity. Further kinetic evaluation demonstrated that the metabolism stability of GB and AB were better than other reported bufadienolides. Additionally, the CYP3A5 preference for hydroxylation of AB was observed, which was different to the selectivity of CYP3As for bufadienolides suggested by our previous report. This study can provide important data for elucidating the phase I metabolism of GB and AB and can lead to a better understanding of the bufadienolide-CYP3A interaction which is helpful for preclinical development and rational use of bufadienolides. Copyright © 2017 Elsevier B.V. All rights reserved.
2005 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

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

Barlow, Stephan E.

2005-11-15

The Pacific Northwest National Laboratory (PNNL) hosted its second annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2005. During this period, sixteen PNNL scientists hosted fourteen young scientists from eleven different universities. Of the fourteen participants, twelve were graduate students; one was a postdoctoral fellow; and one was a university faculty member.
Condensation with two constraints and disorder

NASA Astrophysics Data System (ADS)

Barré, J.; Mangeolle, L.

2018-04-01

We consider a set of positive random variables obeying two additive constraints, a linear and a quadratic one; these constraints mimic the conservation laws of a dynamical system. In the simplest setting, without disorder, it is known that such a system may undergo a ‘condensation’ transition, whereby one random variable becomes much larger than the others; this transition has been related to the spontaneous appearance of non linear localized excitations in certain nonlinear chains, called breathers. Motivated by the study of breathers in a disordered discrete nonlinear Schrödinger equation, we study different instances of this problem in presence of a quenched disorder. Unless the disorder is too strong, the phase diagram looks like the one without disorder, with a transition separating a fluid phase, where all variables have the same order of magnitude, and a condensed phase, where one variable is much larger than the others. We then show that the condensed phase exhibits various degrees of ‘intermediate symmetry breaking’: the site hosting the condensate is chosen neither uniformly at random, nor is it fixed by the disorder realization. Throughout the article, our heuristic arguments are complemented with direct Monte Carlo simulations.
Flow Boiling and Condensation Experiment (FBCE) for the International Space Station

NASA Technical Reports Server (NTRS)

Mudawar, Issam; O'Neill, Lucas; Hasan, Mohammad; Nahra, Henry; Hall, Nancy; Balasubramaniam, R.; Mackey, Jeffrey

2016-01-01

An effective means to reducing the size and weight of future space vehicles is to replace present mostly single-phase thermal management systems with two-phase counterparts. By capitalizing upon both latent and sensible heat of the coolant rather than sensible heat alone, two-phase thermal management systems can yield orders of magnitude enhancement in flow boiling and condensation heat transfer coefficients. Because the understanding of the influence of microgravity on two-phase flow and heat transfer is quite limited, there is an urgent need for a new experimental microgravity facility to enable investigators to perform long-duration flow boiling and condensation experiments in pursuit of reliable databases, correlations and models. This presentation will discuss recent progress in the development of the Flow Boiling and Condensation Experiment (FBCE) for the International Space Station (ISS) in collaboration between Purdue University and NASA Glenn Research Center. Emphasis will be placed on the design of the flow boiling module and on new flow boiling data that were measured in parabolic flight, along with extensive flow visualization of interfacial features at heat fluxes up to critical heat flux (CHF). Also discussed a theoretical model that will be shown to predict CHF with high accuracy.
New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides.

PubMed

Jalan, Amrit; Alecu, Ionut M; Meana-Pañeda, Rubén; Aguilera-Iparraguirre, Jorge; Yang, Ke R; Merchant, Shamel S; Truhlar, Donald G; Green, William H

2013-07-31

We present new reaction pathways relevant to low-temperature oxidation in gaseous and condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which are well-known products in low-temperature oxidation and are assumed to react only via homolytic O-O dissociation in existing kinetic models. Our ab initio calculations identify new exothermic reactions of KHP forming a cyclic peroxide isomer, which decomposes via novel concerted reactions into carbonyl and carboxylic acid products. Geometries and frequencies of all stationary points are obtained using the M06-2X/MG3S DFT model chemistry, and energies are refined using RCCSD(T)-F12a/cc-pVTZ-F12 single-point calculations. Thermal rate coefficients are computed using variational transition-state theory (VTST) calculations with multidimensional tunneling contributions based on small-curvature tunneling (SCT). These are combined with multistructural partition functions (Q(MS-T)) to obtain direct dynamics multipath (MP-VTST/SCT) gas-phase rate coefficients. For comparison with liquid-phase measurements, solvent effects are included using continuum dielectric solvation models. The predicted rate coefficients are found to be in excellent agreement with experiment when due consideration is made for acid-catalyzed isomerization. This work provides theoretical confirmation of the 30-year-old hypothesis of Korcek and co-workers that KHPs are precursors to carboxylic acid formation, resolving an open problem in the kinetics of liquid-phase autoxidation. The significance of the new pathways in atmospheric chemistry, low-temperature combustion, and oxidation of biological lipids are discussed.
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides

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

Jalan, Amrit; Alecu, Ionut M.; Meana-Pañeda, Rubén

2013-07-31

We present new reaction pathways relevant to low-temperature oxidation in gaseous and condensed phases. The new pathways originate from γ-ketohydroperoxides (KHP), which are well-known products in low-temperature oxidation and are assumed to react only via homolytic O-O dissociation in existing kinetic models. Our ab initio calculations identify new exothermic reactions of KHP forming a cyclic peroxide isomer, which decomposes via novel concerted reactions into carbonyl and carboxylic acid products. Geometries and frequencies of all stationary points are obtained using the M06-2X/MG3S DFT model chemistry, and energies are refined using RCCSD(T)-F12a/cc-pVTZ-F12 single-point calculations. Thermal rate coefficients are computed using variational transition-statemore » theory (VTST) calculations with multidimensional tunneling contributions based on small-curvature tunneling (SCT). These are combined with multistructural partition functions (QMS-T) to obtain direct dynamics multipath (MP-VTST/ SCT) gas-phase rate coefficients. For comparison with liquid-phase measurements, solvent effects are included using continuum dielectric solvation models. The predicted rate coefficients are found to be in excellent agreement with experiment when due consideration is made for acid-catalyzed isomerization. This work provides theoretical confirmation of the 30-year-old hypothesis of Korcek and co-workers that KHPs are precursors to carboxylic acid formation, resolving an open problem in the kinetics of liquid-phase autoxidation. The significance of the new pathways in atmospheric chemistry, low-temperature combustion, and oxidation of biological lipids are discussed.« less
Invited papers presented to a workshop on thermodynamics and kinetics of dust formation in the space medium. [condensation, nucleation, and interstellar dust

NASA Technical Reports Server (NTRS)

Robertson, P. C.

1978-01-01

Abstracts of 25 papers relating to condensation processes in the early solar system are presented. Special emphasis is given to the transition of an initial vapor phase in the space medium, the characterization of condensation environments, and condensation processes in the space medium. The question of whether some fraction of the solar system solids (particularly exemplified by meteoritic solids) may be interstellar grains that gathered in the region of the proto-sun, rather than being products of local condensation is addressed.
Vapor-liquid coexistence of the Stockmayer fluid in nonuniform external fields.

PubMed

Samin, Sela; Tsori, Yoav; Holm, Christian

2013-05-01

We investigate the structure and phase behavior of the Stockmayer fluid in the presence of nonuniform electric fields using molecular simulation. We find that an initially homogeneous vapor phase undergoes a local phase separation in a nonuniform field due to the combined effect of the field gradient and the fluid vapor-liquid equilibrium. This results in a high-density fluid condensing in the strong field region. The system polarization exhibits a strong field dependence due to the fluid condensation.
Experimental Investigation of Flow Condensation in Microgravity

NASA Technical Reports Server (NTRS)

Lee, Hyoungsoon; Park, Ilchung; Konishi, Christopher; Mudawar, Issam; May, Rochelle I.; Juergens, Jeffery R.; Wagner, James D.; Hall, Nancy R.; Nahra, Henry K.; Hasan, Mohammed M.;

2013-01-01

Future manned missions to Mars are expected to greatly increase the space vehicle's size, weight, and heat dissipation requirements. An effective means to reducing both size and weight is to replace single-phase thermal management systems with two-phase counterparts that capitalize upon both latent and sensible heat of the coolant rather than sensible heat alone. This shift is expected to yield orders of magnitude enhancements in flow boiling and condensation heat transfer coefficients. A major challenge to this shift is a lack of reliable tools for accurate prediction of two-phase pressure drop and heat transfer coefficient in reduced gravity. Developing such tools will require a sophisticated experimental facility to enable investigators to perform both flow boiling and condensation experiments in microgravity in pursuit of reliable databases. This study will discuss the development of the Flow Boiling and Condensation Experiment (FBCE) for the International Space Station (ISS), which was initiated in 2012 in collaboration between Purdue University and NASA Glenn Research Center. This facility was recently tested in parabolic flight to acquire condensation data for FC-72 in microgravity, aided by high-speed video analysis of interfacial structure of the condensation film. The condensation is achieved by rejecting heat to a counter flow of water, and experiments were performed at different mass velocities of FC-72 and water and different FC-72 inlet qualities. It is shown that the film flow varies from smooth-laminar to wavy-laminar and ultimately turbulent with increasing FC-72 mass velocity. The heat transfer coefficient is highest near the inlet of the condensation tube, where the film is thinnest, and decreases monotonically along the tube, except for high FC-72 mass velocities, where the heat transfer coefficient is enhanced downstream. This enhancement is attributed to both turbulence and increased interfacial waviness. One-ge correlations are shown to predict the average condensation heat transfer coefficient with varying degrees of success, and a recent correlation is identified for its superior predictive capability, evidenced by a mean absolute error of 21.7%.

Accounting for the Effect of Noncondensing Gases on Interphasic Heat and Mass Transfer in the Two-Fluid Model Used in the KORSAR Code

NASA Astrophysics Data System (ADS)

Yudov, Yu. V.

2018-03-01

A model is presented of the interphasic heat and mass transfer in the presence of noncondensable gases for the KORSAR/GP design code. This code was developed by FGUP NITI and the special design bureau OKB Gidropress. It was certified by Rostekhnadzor in 2009 for numerical substantiation of the safety of reactor installations with VVER reactors. The model is based on the assumption that there are three types of interphasic heat and mass transfer of the vapor component: vapor condensation or evaporation on the interphase under any thermodynamic conditions of the phases, pool boiling of the liquid superheated above the saturation temperature at the total pressure, and spontaneous condensation in the volume of gas phase supercooled below the saturation temperature at the vapor partial pressure. Condensation and evaporation on the interphase continuously occur in a two-phase flow and control the time response of the interphase heat and mass transfer. Boiling and spontaneous condensation take place only at the metastable condition of the phases and run at a quite high speed. The procedure used for calculating condensation and evaporation on the interphase accounts for the combined diffusion and thermal resistance of mass transfer in all regimes of the two-phase flow. The proposed approach accounts for, in a natural manner, a decrease in the rate of steam condensation (or generation) in the presence of noncondensing components in the gas phase due to a decrease (or increase) in the interphase temperature relative to the saturation temperature at the vapor partial pressure. The model of the interphase heat transfer also accounts for the processes of dissolution or release of noncondensing components in or from the liquid. The gas concentration at the interphase and on the saturation curve is calculated by the Henry law. The mass transfer coefficient in gas dissolution is based on the heat and mass transfer analogy. Results are presented of the verification of the interphase heat and mass transfer used in the KORSAR/GP code based on the data on film condensation of steam-air flows in vertical pipes. The proposed model was also tested by solving a problem of nitrogen release from a supersaturated water solution.

Bose-Einstein condensates form in heuristics learned by ciliates deciding to signal 'social' commitments.

PubMed

Clark, Kevin B

2010-03-01

Fringe quantum biology theories often adopt the concept of Bose-Einstein condensation when explaining how consciousness, emotion, perception, learning, and reasoning emerge from operations of intact animal nervous systems and other computational media. However, controversial empirical evidence and mathematical formalism concerning decoherence rates of bioprocesses keep these frameworks from satisfactorily accounting for the physical nature of cognitive-like events. This study, inspired by the discovery that preferential attachment rules computed by complex technological networks obey Bose-Einstein statistics, is the first rigorous attempt to examine whether analogues of Bose-Einstein condensation precipitate learned decision making in live biological systems as bioenergetics optimization predicts. By exploiting the ciliate Spirostomum ambiguum's capacity to learn and store behavioral strategies advertising mating availability into heuristics of topologically invariant computational networks, three distinct phases of strategy use were found to map onto statistical distributions described by Bose-Einstein, Fermi-Dirac, and classical Maxwell-Boltzmann behavior. Ciliates that sensitized or habituated signaling patterns to emit brief periods of either deceptive 'harder-to-get' or altruistic 'easier-to-get' serial escape reactions began testing condensed on initially perceived fittest 'courting' solutions. When these ciliates switched from their first strategy choices, Bose-Einstein condensation of strategy use abruptly dissipated into a Maxwell-Boltzmann computational phase no longer dominated by a single fittest strategy. Recursive trial-and-error strategy searches annealed strategy use back into a condensed phase consistent with performance optimization. 'Social' decisions performed by ciliates showing no nonassociative learning were largely governed by Fermi-Dirac statistics, resulting in degenerate distributions of strategy choices. These findings corroborate previous work demonstrating ciliates with improving expertise search grouped 'courting' assurances at quantum efficiencies and verify efficient processing by primitive 'social' intelligences involves network forms of Bose-Einstein condensation coupled to preceding thermodynamic-sensitive computational phases. 2009 Elsevier Ireland Ltd. All rights reserved.
A velocity-map imaging study of methyl non-resonant multiphoton ionization from the photodissociation of CH3I in the A-band

PubMed Central

Poullain, Sonia Marggi; Chicharro, David V.; Rubio-Lago, Luis; García-Vela, Alberto

2017-01-01

Chemical reaction dynamics and, particularly, photodissociation in the gas phase are generally studied using pump–probe schemes where a first laser pulse induces the process under study and a second one detects the produced fragments. Providing an efficient detection of ro-vibrationally state-selected photofragments, the resonance enhanced multiphoton ionization (REMPI) technique is, without question, the most popular approach used for the probe step, while non-resonant multiphoton ionization (NRMPI) detection of the products is scarce. The main goal of this work is to test the sensitivity of the NRMPI technique to fragment vibrational distributions arising from molecular photodissociation processes. We revisit the well-known process of methyl iodide photodissociation in the A-band at around 280 nm, using the velocity-map imaging technique in conjunction with NRMPI of the methyl fragment. The detection wavelength, carefully selected to avoid any REMPI transition, was scanned between 325 and 335 nm seeking correlations between the different observables—the product vibrational, translational and angular distributions—and the excitation wavelength of the probe laser pulse. The experimental results have been discussed on the base of quantum dynamics calculations of photofragment vibrational populations carried out on available ab initio potential-energy surfaces using a four-dimensional model. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320907
A Phase Field Model of Deformation Twinning: Nonlinear Theory and Numerical Simulations

DTIC Science & Technology

2011-03-01

the system. Concepts for mod- eling multiphase systems were advanced by Steinbach et al. [3] and Steinbach and Apel [4]. Fried and Gurtin [5] and...a3b3 in a three- dimensional vector space. The outer product is (a ⊗ b) AB = aAbB. Juxtaposition implies summation over one set of adjacent indices...e.g., ( AB ) AB = AACBCB. The colon denotes summation over two sets of indices; e.g., A : B = AABBAB and (C : E) AB = CABCDECD. The transpose of amatrix is
Detection on immunoblot of new proteins from the soluble fraction of the cell recognized either by anti-liver-kidney microsome antibodies type 1 or by anti-liver cytosol antibodies type 1--relationship with hepatitis C virus infection.

PubMed

Ballot, E; Desbos, A; Monier, J C

1996-09-01

Antibodies directed against liver cytosol protein, called anti-liver cytosol type 1 (LC1 Ab), have been described by both immunofluorescence (IF) and immunodiffusion techniques in sera from patients with autoimmune hepatitis (AIH). They have never been found in association with antibodies directed against the hepatitis C virus (HCV), unlike the anti-liver-kidney microsome antibodies type 1 (LKM1 Ab), the serological marker of AIH type 2. This suggests that there are two subgroups of AIH type 2, i.e., HCV-related and non-HCV-related. In this study, immunoblotting experiments were performed using proteins from the soluble phase of the rat liver cell; 141 sera which tested positive for LKM1 Ab by IF, 24 identified as having LC1 Ab by IF, and 50 from blood donors as controls were analyzed. Three bands were stained by LC1 Ab sera more often than by the control sera, and with a statistically significant frequency. These 3 proteins were located at apparent Mr 50,000, 55,000, and 60,000. The LKM1 Ab-positive sera as defined by IF stained six bands with a statistically significant frequency compared to the controls. Their apparent Mr were 35,000, 39,000, 47,000, 50,000, 55,000, and 60,000. LKM1 Ab-positive sera which were anti-HCV negative recognized a 60,000 protein belonging to the soluble phase of the cell, with a statistically significant frequency compared to LKM1 Ab-positive sera which were anti-HCV positive. This 60,000 protein was also recognized by LC1 Ab-positive sera, which were almost always anti-HCV negative. The presence of antibodies against a 60,000 protein from the soluble phase of the cell is discussed in terms of the anti-HCV serological markers found in the sera from patients with AIH.
Exotic states of matter with polariton chains

NASA Astrophysics Data System (ADS)

Kalinin, Kirill P.; Lagoudakis, Pavlos G.; Berloff, Natalia G.

2018-04-01

We consider linear periodic chains of exciton-polariton condensates formed by pumping polaritons nonresonantly into a linear network. To the leading order such a sequence of condensates establishes relative phases as to minimize a classical one-dimensional X Y Hamiltonian with nearest and next-to-nearest neighbors. We show that the low-energy states of polaritonic linear chains demonstrate various classical regimes: ferromagnetic, antiferromagnetic, and frustrated spiral phases where quantum or thermal fluctuations are expected to give rise to a spin-liquid state. At the same time nonlinear interactions at higher pumping intensities bring about phase chaos and novel exotic phases.
Characterization of On-Orbit U.S. Lab Condensate Vacuum Venting

NASA Astrophysics Data System (ADS)

Schmidl, W. D.; Alred, J. A.; Mikatarian, R.; Soares, C.; Miles, E.

2002-01-01

The venting of liquid streams into a vacuum has been studied extensively for many years. An experiment was performed aboard the International Space Station (ISS) to video tape the U.S. Lab's condensate venting event with cameras located on the Space Station Remote Manipulator System (SSRMS). Images of the vent plume were acquired close to both the port and starboard vent nozzles. The imaging started with a wider view and then zoomed in closer before the shutdown phase of the vent event occurred. The objective of this experiment was to extend our understanding of the properties of venting liquids into space. Data from the video images were analyzed to obtain the approximate cone angle encompassing the core of the vent plume. The condensate vent plume was characterized as having three phases, a startup phase, a nominal phase, and a shutdown phase. The startup phase consisted of the initial period when the vent first started and the liquid first entered the heated line. The nominal phase was the period when the majority of the liquid was vented. The shutdown phase occurs close to the end of the vent event. The shutdown phase was further divided into two parts, the shutdown initial phase, and a later shutdown sputtering phase. The shutdown initial phase occurs when gas becomes entrained in the condensate liquid being vented. The sputtering phase occurred after the vent valve was closed, and the liquid/ice in the line was removed by continuing to heat the line to bake it out. It was determined that the ice particles were ejected at higher angles, but lower velocities, during the startup and shutdown phases. The number and velocities of ice particles ejected outside of the core region, during the startup, initial shutdown and shutdown sputtering phases were determined. The core of liquid ejected during the startup and shutdown phases was contained within a half cone angle of less than 60 degrees. The startup phase took approximately 36 seconds, the shutdown initial phase took approximately 22 seconds, and the shutdown sputtering phase took approximately 32 seconds. Results from the experiment were correlated with the Boeing ISS vent plume model.
Polymer-induced DNA Condensation in the Lamellar Phase of DNA-Lipid Complexes

NASA Astrophysics Data System (ADS)

Martin, Ana; Lin, Alison J.; Schulze, Uwe; Safinya, Cyrus R.; Schmidt, Hans-Werner

2000-03-01

The lamellar phase of cationic lipid-DNA complexes (CL-DNA)[1,2] is a model system for the study of a polymer induced condensation in two dimensions. Measurements of X-ray diffraction show DNA condensation with the addition of cationic poly(ethylene glycol) PEG-lipid to the membrane of the CL-DNA complexes, revealing the existence of two different behaviors as a function of the PEG length. For shorter PEG the DNA condensation can be described by considering the charge increase on the membrane due to the incorporation of the cationic polymeric chains. For longer PEG a deviation from the predicted electrostatic distance between DNA chains is observed. This higher condensation is caused by a novel depletion-attraction interaction between DNA chains in two dimensions. This work is supported by NSF-DMR9972246 and a fellowship of the Education Ministry of Spain. [1] Rädler, JO; Koltover, I; Salditt, T; Safinya, CR., Science 275, 810 (1997). [2] Koltover, I; Salditt, T; Safinya, CR., Biophys. J. 77, 915 (1999).
Impact of nonlinear effective interactions on group field theory quantum gravity condensates

NASA Astrophysics Data System (ADS)

Pithis, Andreas G. A.; Sakellariadou, Mairi; Tomov, Petar

2016-09-01

We present the numerical analysis of effectively interacting group field theory models in the context of the group field theory quantum gravity condensate analog of the Gross-Pitaevskii equation for real Bose-Einstein condensates including combinatorially local interaction terms. Thus, we go beyond the usually considered construction for free models. More precisely, considering such interactions in a weak regime, we find solutions for which the expectation value of the number operator N is finite, as in the free case. When tuning the interaction to the strongly nonlinear regime, however, we obtain solutions for which N grows and eventually blows up, which is reminiscent of what one observes for real Bose-Einstein condensates, where a strong interaction regime can only be realized at high density. This behavior suggests the breakdown of the Bogoliubov ansatz for quantum gravity condensates and the need for non-Fock representations to describe the system when the condensate constituents are strongly correlated. Furthermore, we study the expectation values of certain geometric operators imported from loop quantum gravity in the free and interacting cases. In particular, computing solutions around the nontrivial minima of the interaction potentials, one finds, already in the weakly interacting case, a nonvanishing condensate population for which the spectra are dominated by the lowest nontrivial configuration of the quantum geometry. This result indicates that the condensate may indeed consist of many smallest building blocks giving rise to an effectively continuous geometry, thus suggesting the interpretation of the condensate phase to correspond to a geometric phase.
Relaxation dynamics of a driven two-level system coupled to a Bose-Einstein condensate: application to quantum dot-dipolar exciton gas hybrid systems.

PubMed

Kovalev, Vadim M; Tse, Wang-Kong

2017-11-22

We develop a microscopic theory for the relaxation dynamics of an optically pumped two-level system (TLS) coupled to a bath of weakly interacting Bose gas. Using Keldysh formalism and diagrammatic perturbation theory, expressions for the relaxation times of the TLS Rabi oscillations are derived when the boson bath is in the normal state and the Bose-Einstein condensate (BEC) state. We apply our general theory to consider an irradiated quantum dot coupled with a boson bath consisting of a two-dimensional dipolar exciton gas. When the bath is in the BEC regime, relaxation of the Rabi oscillations is due to both condensate and non-condensate fractions of the bath bosons for weak TLS-light coupling and pre dominantly due to the non-condensate fraction for strong TLS-light coupling. Our theory also shows that a phase transition of the bath from the normal to the BEC state strongly influences the relaxation rate of the TLS Rabi oscillations. The TLS relaxation rate is approximately independent of the pump field frequency and monotonically dependent on the field strength when the bath is in the low-temperature regime of the normal phase. Phase transition of the dipolar exciton gas leads to a non-monotonic dependence of the TLS relaxation rate on both the pump field frequency and field strength, providing a characteristic signature for the detection of BEC phase transition of the coupled dipolar exciton gas.
On Localized Vapor Pressure Gradients Governing Condensation and Frost Phenomena.

PubMed

Nath, Saurabh; Boreyko, Jonathan B

2016-08-23

Interdroplet vapor pressure gradients are the driving mechanism for several phase-change phenomena such as condensation dry zones, interdroplet ice bridging, dry zones around ice, and frost halos. Despite the fundamental nature of the underlying pressure gradients, the majority of studies on these emerging phenomena have been primarily empirical. Using classical nucleation theory and Becker-Döring embryo formation kinetics, here we calculate the pressure field for all possible modes of condensation and desublimation in order to gain fundamental insight into how pressure gradients govern the behavior of dry zones, condensation frosting, and frost halos. Our findings reveal that in a variety of phase-change systems the thermodynamically favorable mode of nucleation can switch between condensation and desublimation depending upon the temperature and wettability of the surface. The calculated pressure field is used to model the length of a dry zone around liquid or ice droplets over a broad parameter space. The long-standing question of whether the vapor pressure at the interface of growing frost is saturated or supersaturated is resolved by considering the kinetics of interdroplet ice bridging. Finally, on the basis of theoretical calculations, we propose that there exists a new mode of frost halo that is yet to be experimentally observed; a bimodal phase map is developed, demonstrating its dependence on the temperature and wettability of the underlying substrate. We hope that the model and predictions contained herein will assist future efforts to exploit localized vapor pressure gradients for the design of spatially controlled or antifrosting phase-change systems.
SEPARATION OF VAPOR-PHASE ALCOHOL/WATER MIXTURES VIA FRACTIONAL CONDENSATION USING A PILOT-SCALE DEPHLEGMATOR: ENHANCEMENT OF THE PREVAPORATION PROCESS SEPARATION FACTOR

EPA Science Inventory

In prevaporation, a liquid mixture contacts a membrane surface that preferentially permeates one of the liquid components as a vapor. Our approach to improving pervaporation performance is to replace the one-stage condenser traditionally used to condense the permeate with a frac...
Real‐time monitoring and control of the load phase of a protein A capture step

PubMed Central

Rüdt, Matthias; Brestrich, Nina; Rolinger, Laura

2016-01-01

ABSTRACT The load phase in preparative Protein A capture steps is commonly not controlled in real‐time. The load volume is generally based on an offline quantification of the monoclonal antibody (mAb) prior to loading and on a conservative column capacity determined by resin‐life time studies. While this results in a reduced productivity in batch mode, the bottleneck of suitable real‐time analytics has to be overcome in order to enable continuous mAb purification. In this study, Partial Least Squares Regression (PLS) modeling on UV/Vis absorption spectra was applied to quantify mAb in the effluent of a Protein A capture step during the load phase. A PLS model based on several breakthrough curves with variable mAb titers in the HCCF was successfully calibrated. The PLS model predicted the mAb concentrations in the effluent of a validation experiment with a root mean square error (RMSE) of 0.06 mg/mL. The information was applied to automatically terminate the load phase, when a product breakthrough of 1.5 mg/mL was reached. In a second part of the study, the sensitivity of the method was further increased by only considering small mAb concentrations in the calibration and by subtracting an impurity background signal. The resulting PLS model exhibited a RMSE of prediction of 0.01 mg/mL and was successfully applied to terminate the load phase, when a product breakthrough of 0.15 mg/mL was achieved. The proposed method has hence potential for the real‐time monitoring and control of capture steps at large scale production. This might enhance the resin capacity utilization, eliminate time‐consuming offline analytics, and contribute to the realization of continuous processing. Biotechnol. Bioeng. 2017;114: 368–373. © 2016 The Authors. Biotechnology and Bioengineering published by Wiley Periodicals, Inc. PMID:27543789
An Evaluation of Liquid and Two-Phase Cooling Techniques for Use in Electrical Machinery.

DTIC Science & Technology

1984-12-01

equations (3.5) & (3.6) k Thermal conductivity L Condenser length m Mass flow rate b Nu Nusselt number P Pressure Pr Prandtl number Q Heat-transfer rate...IRI finned condenser (with axially-straight or helical fins), or 4. use an internally-grooved condenser . Marto [17] presents a detailed discussion of...the appropriate models for the first two cases. For example, for rotating truncated-cone condensers , Ballback [28] performed a Nusselt -type analysis
Possible formation of high temperature superconductor at an early stage of heavy-ion collisions

NASA Astrophysics Data System (ADS)

Liu, Hao; Yu, Lang; Chernodub, Maxim; Huang, Mei

2016-12-01

We investigate the effect of the inverse magnetic catalysis (IMC) on charged ρ meson condensation at finite temperature in the framework of the Nambu-Jona-Lasinio model, where mesons are calculated to the leading order of 1 /Nc expansion. The IMC for chiral condensate has been considered using three different approaches: incorporating the chiral condensate from lattice data, using the running coupling constant, and introducing the chiral chemical potential, respectively. It is observed that with no IMC effect included, the critical magnetic field e Bc for charged ρ condensation increases monotonically with the temperature. However, including IMC substantially affects the polarized charged ρ condensation around the critical temperature Tc of the chiral phase transition: first, the critical magnetic field e Bc for the charged ρ condensation decreases with the temperature, reaches its minimum value around Tc, and then increases with the temperature. It is quite surprising that the charged ρ can condense above the critical temperature of chiral phase transition with a even smaller critical magnetic field comparing its vacuum value. The Nambu-Jona-Lasinio model calculation shows that in the temperature region of 1 - 1.5 Tc , the critical magnetic field for charged ρ condensation is rather small and in the region of e Bc˜0.15 - 0.3 GeV2 , which suggests that high temperature superconductor might be created through noncentral heavy ion collisions at LHC energies.
Model of melting (crystallization) process of the condensed disperse phase in the smoky plasmas

NASA Astrophysics Data System (ADS)

Dragan, G. S.; Kolesnikov, K. V.; Kutarov, V. V.

2018-01-01

The paper presents an analysis of the causes of a formation of spatial ordered grain structures in a smoky plasma. We are modeling the process of melting (crystallization) of a condensed phase in this environment taking into account the screened electrostatic interaction and the diffusion-drift force. We discuss an influence of the charge on the melting temperatures.
Reaction Mechanisms of Energetic Materials in the Condensed Phase: Long-term Aging, Munition Safety and Condensed-Phase Processes in Propellants and Explosives

DTIC Science & Technology

2009-03-31

Journal of the American Society for Mass Spectrometry, 2002. 13(2): p. 135- 143 . 7. Delcorte, A., P. Bertrand, and B.J. Garrison, Collision cascade and...TNCHP. 49, 50 The presence of the keto group in K6 appears to promote a more direct reaction to the gaseous decomposition products. Decomposition
Method of measuring interface area of activated carbons in condensed phase

NASA Astrophysics Data System (ADS)

Dmitriyev, D. S.; Agafonov, D. V.; Kiseleva, E. A.; Mikryukova, M. A.

2018-01-01

In this work, we investigated the correlation between the heat of wetting of super-capacitor electrode material (activated carbon) with condensed phases (electrolytes based on homologous series of phosphoric acid esters) and the capacity of the supercapacitor. The surface area of the electrode-electrolyte interface was calculated according to the obtained correlations using the conventional formula for calculating the capacitance of a capacitor.
Modeling Secondary Organic Aerosols over Europe: Impact of Activity Coefficients and Viscosity

NASA Astrophysics Data System (ADS)

Kim, Y.; Sartelet, K.; Couvidat, F.

2014-12-01

Semi-volatile organic species (SVOC) can condense on suspended particulate materials (PM) in the atmosphere. The modeling of condensation/evaporation of SVOC often assumes that gas-phase and particle-phase concentrations are at equilibrium. However, recent studies show that secondary organic aerosols (SOA) may not be accurately represented by an equilibrium approach between the gas and particle phases, because organic aerosols in the particle phase may be very viscous. The condensation in the viscous liquid phase is limited by the diffusion from the surface of PM to its core. Using a surrogate approach to represent SVOC, depending on the user's choice, the secondary organic aerosol processor (SOAP) may assume equilibrium or model dynamically the condensation/evaporation between the gas and particle phases to take into account the viscosity of organic aerosols. The model is implemented in the three-dimensional chemistry-transport model of POLYPHEMUS. In SOAP, activity coefficients for organic mixtures can be computed using UNIFAC for short-range interactions between molecules and AIOMFAC to also take into account the effect of inorganic species on activity coefficients. Simulations over Europe are performed and POLYPHEMUS/SOAP is compared to POLYPHEMUS/H2O, which was previously used to model SOA using the equilibrium approach with activity coefficients from UNIFAC. Impacts of the dynamic approach on modeling SOA over Europe are evaluated. The concentrations of SOA using the dynamic approach are compared with those using the equilibrium approach. The increase of computational cost is also evaluated.
Photo-oxidation degradation mechanisms in P3HT for organic solar cells: Insights from first-principles simulations

NASA Astrophysics Data System (ADS)

Leung, Kevin; Sai, Na; Zador, Judit; Henkelman, Graeme

2014-03-01

Photo-oxidation is one of the leading chemical degradation mechanisms in polymer solar cells. In this work, using hybrid density functional theory and periodic boundary condition, we investigate reaction pathways that may lead to the sulfur oxidation in poly(3-hexylthiophene)(P3HT) as a step toward breaking the macromolecule backbone. We calculate energy barriers for reactions of P3HT backbone with oxidizing radicals suggested by infrared spectroscopy (IR) and XPS studies. Our results strongly suggest that an attack of hydroxyl radical on sulfur as proposed in the literature is unlikely to be thermodynamically favored. On the other hand, a reaction between the alkylperoxyl radical and the polymer backbone may provide low barrier reaction pathways to photo-oxidation of conjugated polymers with side chains. Our work paves way for future studies using ab-initio calculations in a condensed phase setting to model complex chemical reactions relevant to photochemical stability of novel polymers. Supported by the Energy Frontier Research Center funded by the U.S. DOE Office of Basic Energy Sciences under Award #DE-SC0001091.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruiz Pestana, Luis; Mardirossian, Narbe; Head-Gordon, Martin

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm –3 or 1 atm). Simulations of the equilibrium density, radial distribution functions, self-diffusivity, the infrared spectrum, liquid dipole moments, and characterizations of the hydrogen bond network show that all three functionals have overcome the problem of the early AIMD simulations that erroneously found ambient water to be highly structured, but they differ substantially among themselves in agreementmore » with experiment on this range of water properties. We show directly using water cluster data up through the pentamer that revPBE-D3 benefits from a cancellation of its intrinsic functional error by running classical trajectories, whereas the meta-GGA functionals are demonstrably more accurate and would require the simulation of nuclear quantum effects to realize better agreement with all cluster and condensed phase properties.« less

Probing the interatomic potential of solids with strong-field nonlinear phononics

NASA Astrophysics Data System (ADS)

von Hoegen, A.; Mankowsky, R.; Fechner, M.; Först, M.; Cavalleri, A.

2018-03-01

Nonlinear optical techniques at visible frequencies have long been applied to condensed matter spectroscopy. However, because many important excitations of solids are found at low energies, much can be gained from the extension of nonlinear optics to mid-infrared and terahertz frequencies. For example, the nonlinear excitation of lattice vibrations has enabled the dynamic control of material functions. So far it has only been possible to exploit second-order phonon nonlinearities at terahertz field strengths near one million volts per centimetre. Here we achieve an order-of-magnitude increase in field strength and explore higher-order phonon nonlinearities. We excite up to five harmonics of the A1 (transverse optical) phonon mode in the ferroelectric material lithium niobate. By using ultrashort mid-infrared laser pulses to drive the atoms far from their equilibrium positions, and measuring the large-amplitude atomic trajectories, we can sample the interatomic potential of lithium niobate, providing a benchmark for ab initio calculations for the material. Tomography of the energy surface by high-order nonlinear phononics could benefit many aspects of materials research, including the study of classical and quantum phase transitions.
Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2

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

Glezakou, Vassiliki Alexandra; McGrail, B. Peter

2013-06-03

Recent advances in mixed Gaussian and plane wave algorithms have made possible the effective use of density functional theory (DFT) in ab initio molecular dynamics (AIMD) simulations for large and chemically complex models of condensed phase materials. In this chapter, we are reviewing recent progress on the modeling and characterization of co-sequestration processes and reactivity in wet supercritical CO2 (sc-CO2). We examine the molecular transformations of mineral and metal components of a sequestration system in contact with water-bearing scCO2 media and aim to establish a reliable correspondence between experimental observations and theory models with predictive ability and transferability of resultsmore » in large scale geomechanical simulators. This work is funded by the Department of Energy, Office of Fossil Energy. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at Pacific Northwest National Laboratory. The Pacific Norhtwest National Laboratory (PNNL) is operated by Battelle for DOE under contract DE-AC06-76RL01830.« less
A theoretical study of the photoinduced desorption of I — from a CF3I dimer

NASA Astrophysics Data System (ADS)

Tossell, J. A.

1997-04-01

Ab initio SCF-MO calculations using effective core-potential basis sets are employed to evaluate ionization potentials and electron affinities for CF3I and the geometries and energies of the singlet and triplet states of the CF3I dimer. The calculated geometry of the single state of the dimer is in qualitative agreement with the experimental geometry for condensed phase CF3I. The calculated energy for vertical excitation from the singlet to the triplet state is 4.1 eV at the Hartree-Fock level and 4.5 eV after incorporation of correlation at the Moller-Plesset 2nd-order level, consistent with excitation by 193 nm (6.4 eV) light. The equilibrium geometry of the triplet consists essentially of a CF3I+, CF3I- ion pair, in which the Csbnd I bond distance in the anionic component has increased to 5.5Å, compared with 2.1Åin the neutral molecule. The calculated binding energy of the triplet ion pair is about 4 eV.
Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics

NASA Astrophysics Data System (ADS)

Sato, Shunsuke A.; Kelly, Aaron; Rubio, Angel

2018-04-01

We introduce a simple ansatz for the wave function of a many-body system based on coupled forward and backward propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in electron-phonon systems. The time evolution of the system is obtained from the Euler-Lagrange variational principle, and we show that this ansatz yields Ehrenfest mean-field theory in the limit that the forward and backward trajectories are orthogonal, and in the limit that they coalesce. We investigate accuracy and performance of this method by simulating electronic relaxation in the spin-boson model and the Holstein model. Although this method involves only pairs of semiclassical trajectories, it shows a substantial improvement over mean-field theory, capturing quantum coherence of nuclear dynamics as well as electron-nuclear correlations. This improvement is particularly evident in nonadiabatic systems, where the accuracy of this coupled trajectory method extends well beyond the perturbative electron-phonon coupling regime. This approach thus provides an attractive route forward to the ab initio description of relaxation processes, such as thermalization, in condensed phase systems.
Simulation of Deformation, Momentum and Energy Coupling Particles Deformed by Intense Shocks

NASA Astrophysics Data System (ADS)

Lieberthal, B.; Stewart, D. S.; Bdzil, J. B.; Najjar, F. M.; Balachandar, S.; Ling, Y.

2011-11-01

Modern energetic materials have embedded solids and inerts in an explosive matrix. A detonation in condensed phase materials, generates intense shocks that deform particles as the incident shock diffracts around them. The post-shock flow generates a wake behind the particle that is influenced by the shape changes of the particle. The gasdynamic flow in the explosive products and its interaction with the deformation of the particle must be treated simultaneously. Direct numerical simulations are carried out that vary the particle-to-surrounding density and impedance ratios to consider heavier and lighter particle. The vorticity deposited on the interface due to shock interaction with the particle, the resulting particle deformation and the net momentum and energy transferred to the particle, on the acoustic and longer viscous time scale are considered. The LLNL multi-physics hydrodynamic code ALE3D is used to carry out the simulations. BL, DSS and JBB supported by AFRL/RW AF FA8651-10-1-0004 & DTRA, HDTRA1-10-1-0020 Off Campus. FMN's work supported by the U.S. DOE/ LLNL, Contract DE-AC52-07NA27344. LLNL-ABS-491794.
Quantum fluids of light in acoustic lattices

NASA Astrophysics Data System (ADS)

Cerda-Méndez, E. A.; Krizhanovskii, D. N.; Skolnick, M. S.; Santos, P. V.

2018-01-01

In this topical review, we report on the recent advances on the manipulation of hybrid light-matter quasi-particles called exciton-polaritons and their quantum condensed phases by means of acoustic and static periodic potentials. Polaritons are a superposition of photons and excitons and form in optical microcavities with quantum wells embedded in it. They are low-mass bosons in the dilute limit and have strong inter-particle interactions inherited from the excitonic component. Their capability to form quantum-condensed phases at temperatures in the kelvin range and to behave like quantum fluids makes them very attractive for novel solid-state devices. Since their de Broglie wavelength is of the order of a few micrometers, polaritons can be manipulated using static or dynamic potentials with micrometer scales. We present here a summary of the techniques used to submit polaritons and their condensed phases to periodic potentials, with an emphasis in dynamic ones produced by surface acoustic waves. We discuss the interesting phenomena that occur under such a modulation, such as condensation in excited states of the Brillouin zone, fragmentation of a condensate, formation of self-localized wavepackets, and Dirac and massive polaritons in static hexagonal and kagome lattices, respectively. The different techniques explored open the way to implement polariton-based quantum simulators, nano-optomechanic resonators and polaritonic topological insulators.
Method of lift-off patterning thin films in situ employing phase change resists

DOEpatents

Bahlke, Matthias Erhard; Baldo, Marc A; Mendoza, Hiroshi Antonio

2014-09-23

Method for making a patterned thin film of an organic semiconductor. The method includes condensing a resist gas into a solid film onto a substrate cooled to a temperature below the condensation point of the resist gas. The condensed solid film is heated selectively with a patterned stamp to cause local direct sublimation from solid to vapor of selected portions of the solid film thereby creating a patterned resist film. An organic semiconductor film is coated on the patterned resist film and the patterned resist film is heated to cause it to sublime away and to lift off because of the phase change.
Development of a model and computer code to describe solar grade silicon production processes

NASA Technical Reports Server (NTRS)

Srivastava, R.; Gould, R. K.

1979-01-01

Mathematical models, and computer codes based on these models were developed which allow prediction of the product distribution in chemical reactors in which gaseous silicon compounds are converted to condensed phase silicon. The reactors to be modeled are flow reactors in which silane or one of the halogenated silanes is thermally decomposed or reacted with an alkali metal, H2 or H atoms. Because the product of interest is particulate silicon, processes which must be modeled, in addition to mixing and reaction of gas-phase reactants, include the nucleation and growth of condensed Si via coagulation, condensation, and heterogeneous reaction.
Asymmetric Quintuplet Condensation in the Frustrated S=1 Spin Dimer Compound Ba3Mn2O8

NASA Astrophysics Data System (ADS)

Samulon, E. C.; Kohama, Y.; McDonald, R. D.; Shapiro, M. C.; Al-Hassanieh, K. A.; Batista, C. D.; Jaime, M.; Fisher, I. R.

2009-07-01

Ba3Mn2O8 is a spin-dimer compound based on pairs of S=1, 3d2, Mn5+ ions arranged on a triangular lattice. Antiferromagnetic intradimer exchange leads to a singlet ground state in zero field, with excited triplet and quintuplet states at higher energy. High field thermodynamic measurements are used to establish the phase diagram, revealing a substantial asymmetry of the quintuplet condensate. This striking effect, all but absent for the triplet condensate, is due to a fundamental asymmetry in quantum fluctuations of the paramagnetic phases near the various critical fields.
Progress in HIV vaccine development

PubMed Central

Hsu, Denise C.; O'Connell, Robert J.

2017-01-01

ABSTRACT An HIV-1 vaccine is needed to curtail the HIV epidemic. Only one (RV144) out of the 6 HIV-1 vaccine efficacy trials performed showed efficacy. A potential mechanism of protection is the induction of functional antibodies to V1V2 region of HIV envelope. The 2 main current approaches to the generation of protective immunity are through broadly neutralizing antibodies (bnAb) and induction of functional antibodies (non-neutralizing Abs with other potential anti-viral functions). Passive immunization using bnAb has advanced into phase II clinical trials. The induction of bnAb using mimics of the natural Env trimer or B-cell lineage vaccine design is still in pre-clinical phase. An attempt at optimization of protective functional antibodies will be assessed next with the efficacy trial (HVTN702) about to start. With on-going optimization of prime/boost strategies, the development of mosaic immunogens, replication competent vectors, and emergence of new strategies designed to induce bnAb, the prospects for a preventive HIV vaccine have never been more promising. PMID:28281871
A reduced theoretical model for estimating condensation effects in combustion-heated hypersonic tunnel

NASA Astrophysics Data System (ADS)

Lin, L.; Luo, X.; Qin, F.; Yang, J.

2018-03-01

As one of the combustion products of hydrocarbon fuels in a combustion-heated wind tunnel, water vapor may condense during the rapid expansion process, which will lead to a complex two-phase flow inside the wind tunnel and even change the design flow conditions at the nozzle exit. The coupling of the phase transition and the compressible flow makes the estimation of the condensation effects in such wind tunnels very difficult and time-consuming. In this work, a reduced theoretical model is developed to approximately compute the nozzle-exit conditions of a flow including real-gas and homogeneous condensation effects. Specifically, the conservation equations of the axisymmetric flow are first approximated in the quasi-one-dimensional way. Then, the complex process is split into two steps, i.e., a real-gas nozzle flow but excluding condensation, resulting in supersaturated nozzle-exit conditions, and a discontinuous jump at the end of the nozzle from the supersaturated state to a saturated state. Compared with two-dimensional numerical simulations implemented with a detailed condensation model, the reduced model predicts the flow parameters with good accuracy except for some deviations caused by the two-dimensional effect. Therefore, this reduced theoretical model can provide a fast, simple but also accurate estimation of the condensation effect in combustion-heated hypersonic tunnels.
Novel high-pressure phase of ZrO{sub 2}: An ab initio prediction

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

Durandurdu, Murat, E-mail: murat.durandurdu@agu.edu.tr

2015-10-15

The high-pressure behavior of the orthorhombic cotunnite type ZrO{sub 2} is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni{sub 2}In type) within P6{sub 3}/mmc symmetry is predicted through the simulation. The Ni{sub 2}In type crystal is the densest high-pressure phase of ZrO{sub 2} proposed so far and has not been observed in other metal dioxides at high pressure before. The phase transformation is accompanied by a small volume drop and likely to occur around 380 GPa in experiment. - Graphical abstract: Post-cotunnite Ni{sub 2}In type hexagonal phase forms in zirconia atmore » high pressure. - Highlights: • A post-cotunnite phase is predicted for ZrO{sub 2} through an ab initio simulation. • Cotunnite ZrO{sub 2} adopts the Ni{sub 2}In type structure at high pressure. • The Ni{sub 2}In type structure is the densest high-pressure phase of ZrO{sub 2} proposed so far. • The preferred mechanism in ZrO{sub 2} differs from the other metal dioxides.« less
Directed reflectivity, long life AMTEC condenser (DRC). Final report of Phase II SBIR program[Alkali Metal ThermoElectric Converter

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

Hunt, Thomas K.

The Alkali Metal Thermal to Electric Converter (AMTEC) is a static energy conversion device that operates at high thermal to electric conversion efficiencies that are essentially independent of size, have reached 19% and are expected to reach 25% to 30% in 1997. AMTEC systems have been chosen by NASA and DOE for spacecraft applications and have considerable promise for a wide variety of terrestrial applications. Reduction of parasitic heat losses in AMTEC systems related to radiative heat transfer from the hot side to the condenser can make a substantial contribution to system efficiency. Through design, analysis and the fabrication andmore » testing of cells and systems, the proposed program to develop a Directed Reflectivity Condenser (DRC) has investigated the feasibility of an improved AMTEC condenser component. Phase 1 work showed the potential for adding from 4% to 7% to overall system efficiency for identical operating conditions using the concept. A detailed thermal analysis of several DRC capped cell designs was carried out and some of the conditions under which a DRC, used as the condenser at an end cap of a cylindrical converter, can reduce thermal radiation related losses were determined. A model experimental converter was built and tested to compare DRC and planar condenser surfaces. The results of both analysis and experiment indicate that for moderate aspect ratios of a cylindrical, end condensed converter, the DRC can reduce overall thermal losses by up to 4%. The initial effort in Phase 2 extended the analysis to a novel 150 watt radial AMTEC cell design. This analysis indicated that for the effective aspect ratio of this new converter design, the system performance at the 100+ watt level was not significantly improved by use of a DRC type condenser surface. Further analyses however showed that for cylindrical, end-condensed converters, optimized for use with internal radiation shields, the use of DRC surfaces on the side walls of the converter could be more effective than on the condenser end surface itself. The experimental work in Phase 2 was intended to incorporate a DRC into this cell design and use its measured performance to refine the state-of-the-art AMTEC analytical models. Because the analysis had indicated that the new radial converter design, which may be useful for systems at the {approx} 100 watt level was not much assisted by the DRC properties, this program was redirected toward the simpler cylindrical converter design with the corner cube surfaces on the side walls. The Phase II program was proposed and planned with a funding level substantially below the maximum potentially available for Phase II programs at that time. At the time, there were two other funded government sponsored programs at AMPS for which positive results of the analyses described in this report were expected to lead to incorporation of the DRC concept into converters scheduled to be built for these programs. The programs of interest were the Air Force program titled ''Radiation Tolerant, Eclipse Compatible, Solar AMTEC System'' (F29601-99-C-0132) and the DOE/NASA Advanced Radioisotope Power System (ARPS) program. Shortly after its start, the Air Force program was canceled due to elimination of AF SBIR funds at AFRL and the ARPS program was reduced to a level that could not support introduction of novel concept testing. As a result of these two circumstances, the direct testing of the DRC concept in a full up converter was not completed in the Phase II period.« less
On the contribution of intramolecular zero point energy to the equation of state of solid H2

NASA Technical Reports Server (NTRS)

Chandrasekharan, V.; Etters, R. D.

1978-01-01

Experimental evidence shows that the internal zero-point energy of the H2 molecule exhibits a relatively strong pressure dependence in the solid as well as changing considerably upon condensation. It is shown that these effects contribute about 6% to the total sublimation energy and to the pressure in the solid state. Methods to modify the ab initio isolated pair potential to account for these environmental effects are discussed.
Quantum quenches in a holographic Kondo model

NASA Astrophysics Data System (ADS)

Erdmenger, Johanna; Flory, Mario; Newrzella, Max-Niklas; Strydom, Migael; Wu, Jackson M. S.

2017-04-01

We study non-equilibrium dynamics and quantum quenches in a recent gauge/gravity duality model for a strongly coupled system interacting with a magnetic impurity with SU( N ) spin. At large N , it is convenient to write the impurity spin as a bilinear in Abrikosov fermions. The model describes an RG flow triggered by the marginally relevant Kondo operator. There is a phase transition at a critical temperature, below which an operator condenses which involves both an electron and an Abrikosov fermion field. This corresponds to a holographic superconductor in AdS2 and models the impurity screening. We quench the Kondo coupling either by a Gaussian pulse or by a hyperbolic tangent, the latter taking the system from the condensed to the uncondensed phase or vice-versa. We study the time dependence of the condensate induced by this quench. The timescale for equilibration is generically given by the leading quasinormal mode of the dual gravity model. This mode also governs the formation of the screening cloud, which is obtained as the decrease of impurity degrees of freedom with time. In the condensed phase, the leading quasinormal mode is imaginary and the relaxation of the condensate is over-damped. For quenches whose final state is close to the critical point of the large N phase transition, we study the critical slowing down and obtain the combination of critical exponents zν = 1. When the final state is exactly at the phase transition, we find that the exponential ringing of the quasinormal modes is replaced by a power-law behaviour of the form ˜ t - a sin( b log t). This indicates the emergence of a discrete scale invariance.
Poly(ethylene oxide)-Assisted Macromolecular Self-Assembly of Lignin in ABS Matrix for Sustainable Composite Applications

DOE PAGES

Akato, Kokouvi M.; Tran, Chau D.; Chen, Jihua; ...

2015-11-05

Here we report the compatibilization of biomass-derived lignin polymer in acrylonitrile butadiene styrene (ABS) thermoplastic matrix without loss of mechanical properties via poly(ethylene oxide) (PEO)-mediated macromolecular self-assembly. ABS was blended with lignin in different concentrations, and blends with 10 wt % PEO (relative to lignin) were prepared. The relative tensile strength improved slightly at low lignin content but diminished rapidly as the lignin content was increased. However, the inclusion of PEO as an interfacial adhesion promoter helped avoid deleterious effects. Dynamic mechanical analysis showed that PEO plasticized the hard phase and thus lowered the activation energy (E a) for itsmore » relaxation but caused stiffening of the soft phase and increased its E a. Microscopy revealed that incorporating lignin in ABS led to the statistical dispersion of discrete lignin domains (300–1000 nm) which, after PEO addition, were reduced to smaller interconnected particles (200–500 nm). The lignin-extended partially renewable ABS resins showed shear-thinning behavior and reduced viscosity compared to neat ABS. The preferred lignin-loaded compositions reinforced with 20 vol % chopped carbon fibers exhibited mechanical performances (77–80 MPa) equivalent to those of reinforced ABS materials reportedly used in 3D printing applications. In conclusion, this approach could lower the cost of ABS while reducing its carbon footprint.« less
Molten salt corrosion of SiC and Si3N4

NASA Technical Reports Server (NTRS)

Jacobson, Nathan S.; Smialek, James L.; Fox, Dennis S.

1988-01-01

Industrial systems such as heat engines and heat exchangers involve harsh environments. The structural materials are subjected to high temperatures as well as corrosive gases and condensed phases. Past experience with metal alloys has shown that these condensed phases can be particularly corrosive and are often the limiting factor in the operation of these systems. In a heat engine the most common condensed corrodent is Na2SO4 whereas in a heat exchanger an oxide slag may be present. The primary emphasis is on Na2SO4 induced corrosion, however, similarities and differences to oxide slag are also discussed. The extensive research on corrosion of metal alloys has led to understanding and controlling corrosion for these materials. Currently silicon based ceramics are prime candidates for the applications discussed. Therefore it is important to understand the effects of condensed phase deposits on this emerging class of high temperature materials. Both the thermodynamic and strength of the ceramic is also examined. Finally some control strategies for corrosion of silicon based ceramics are explored.
Motion of vortices in inhomogeneous Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Groszek, Andrew J.; Paganin, David M.; Helmerson, Kristian; Simula, Tapio P.

2018-02-01

We derive a general and exact equation of motion for a quantized vortex in an inhomogeneous two-dimensional Bose-Einstein condensate. This equation expresses the velocity of a vortex as a sum of local ambient density and phase gradients in the vicinity of the vortex. We perform Gross-Pitaevskii simulations of single-vortex dynamics in both harmonic and hard-walled disk-shaped traps, and find excellent agreement in both cases with our analytical prediction. The simulations reveal that, in a harmonic trap, the main contribution to the vortex velocity is an induced ambient phase gradient, a finding that contradicts the commonly quoted result that the local density gradient is the only relevant effect in this scenario. We use our analytical vortex velocity formula to derive a point-vortex model that accounts for both density and phase contributions to the vortex velocity, suitable for use in inhomogeneous condensates. Although good agreement is obtained between Gross-Pitaevskii and point-vortex simulations for specific few-vortex configurations, the effects of nonuniform condensate density are in general highly nontrivial, and are thus difficult to efficiently and accurately model using a simplified point-vortex description.
Machine Learning Force Field Parameters from Ab Initio Data

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

Li, Ying; Li, Hui; Pickard, Frank C.

Machine learning (ML) techniques with the genetic algorithm (GA) have been applied to determine a polarizable force field parameters using only ab initio data from quantum mechanics (QM) calculations of molecular clusters at the MP2/6-31G(d,p), DFMP2(fc)/jul-cc-pVDZ, and DFMP2(fc)/jul-cc-pVTZ levels to predict experimental condensed phase properties (i.e., density and heat of vaporization). The performance of this ML/GA approach is demonstrated on 4943 dimer electrostatic potentials and 1250 cluster interaction energies for methanol. Excellent agreement between the training data set from QM calculations and the optimized force field model was achieved. The results were further improved by introducing an offset factor duringmore » the machine learning process to compensate for the discrepancy between the QM calculated energy and the energy reproduced by optimized force field, while maintaining the local “shape” of the QM energy surface. Throughout the machine learning process, experimental observables were not involved in the objective function, but were only used for model validation. The best model, optimized from the QM data at the DFMP2(fc)/jul-cc-pVTZ level, appears to perform even better than the original AMOEBA force field (amoeba09.prm), which was optimized empirically to match liquid properties. The present effort shows the possibility of using machine learning techniques to develop descriptive polarizable force field using only QM data. The ML/GA strategy to optimize force fields parameters described here could easily be extended to other molecular systems.« less
Ab initio calculation of Ti NMR shieldings for titanium oxides and halides

NASA Astrophysics Data System (ADS)

Tossell, J. A.

Titanium NMR shielding constants have been calculated using ab initio coupled Hartree-Fock perturbation theory and polarized double-zeta basis sets for TiF 4, TiF 62-, TiCI 4, Ti(OH) 4, Ti(OH 2) 64+, Ti(OH) 4O, and Ti(OH) 3O -. In all cases the calculations were performed at Hartree-Fuck energy-optimized geometries. For Ti(OH) 4 a S4-symmetry geometry with nonlinear ∠ TiOH was employed. Relative shieldings are in reasonable agreement with experiment for TiF 62-, TiCI 4, and Ti(OR) 4, where R = H or alkyl. Ti(OH 2) 64+ is predicted to be more highly shielded than Ti(OH) 4 by about 340 ppm. The five-coordinate complex Ti(OH) 4O, whose calculated structure matches well that measured by extended X-ray absorption fine structure in K 2O · TiO 2 · SiO 2 glass, is actually deshielded compared to Ti(OH) 4 by about 40 ppm. X-ray absorption-near-edge spectral energies have also been calculated for TiF 4, TiCI 4, Ti(OH) 4, and Ti(OH) 4O using an equivalent ionic core virtual-orbital method and the observed reduction in term energy for the five-coordinate species compared to Ti(OH) 4 has been reproduced. Replacement of the H atoms in Ti(OH) 4 by point charges has only a slight effect upon σTi, suggesting a possible means of incorporating second-neighbor effects in NMR calculations for condensed phases.

A root-expressed L-phenylalanine:4-hydroxyphenylpyruvate aminotransferase is required for tropane alkaloid biosynthesis in Atropa belladonna.

PubMed

Bedewitz, Matthew A; Góngora-Castillo, Elsa; Uebler, Joseph B; Gonzales-Vigil, Eliana; Wiegert-Rininger, Krystle E; Childs, Kevin L; Hamilton, John P; Vaillancourt, Brieanne; Yeo, Yun-Soo; Chappell, Joseph; DellaPenna, Dean; Jones, A Daniel; Buell, C Robin; Barry, Cornelius S

2014-09-01

The tropane alkaloids, hyoscyamine and scopolamine, are medicinal compounds that are the active components of several therapeutics. Hyoscyamine and scopolamine are synthesized in the roots of specific genera of the Solanaceae in a multistep pathway that is only partially elucidated. To facilitate greater understanding of tropane alkaloid biosynthesis, a de novo transcriptome assembly was developed for Deadly Nightshade (Atropa belladonna). Littorine is a key intermediate in hyoscyamine and scopolamine biosynthesis that is produced by the condensation of tropine and phenyllactic acid. Phenyllactic acid is derived from phenylalanine via its transamination to phenylpyruvate, and mining of the transcriptome identified a phylogenetically distinct aromatic amino acid aminotransferase (ArAT), designated Ab-ArAT4, that is coexpressed with known tropane alkaloid biosynthesis genes in the roots of A. belladonna. Silencing of Ab-ArAT4 disrupted synthesis of hyoscyamine and scopolamine through reduction of phenyllactic acid levels. Recombinant Ab-ArAT4 preferentially catalyzes the first step in phenyllactic acid synthesis, the transamination of phenylalanine to phenylpyruvate. However, rather than utilizing the typical keto-acid cosubstrates, 2-oxoglutarate, pyruvate, and oxaloacetate, Ab-ArAT4 possesses strong substrate preference and highest activity with the aromatic keto-acid, 4-hydroxyphenylpyruvate. Thus, Ab-ArAT4 operates at the interface between primary and specialized metabolism, contributing to both tropane alkaloid biosynthesis and the direct conversion of phenylalanine to tyrosine. © 2014 American Society of Plant Biologists. All rights reserved.
A bi-directional two-phase/two-phase heat exchanger

NASA Technical Reports Server (NTRS)

Ku, Jentung; Ottenstein, Laura

1993-01-01

This paper describes the design and test of a heat exchanger that transfers heat from one two-phase thermal loop to another with very small drops in temperature and pressure. The heat exchanger condenses the vapor in one loop while evaporating the liquid in the other without mixing of the condensing and evaporating fluids. The heat exchanger is bidirectional in that it can transfer heat in reverse, condensing on the normally evaporating side and vice versa. It is fully compatible with capillary pumped loops and mechanically pumped loops. Test results verified that performance of the heat exchanger met the design requirements. It demonstrated a heat transfer rate of 6800 watts in the normal mode of operation and 1000 watts in the reverse mode with temperature drops of less than 5 C between two thermal loops.
Wealth condensation in pareto macroeconomies

NASA Astrophysics Data System (ADS)

Burda, Z.; Johnston, D.; Jurkiewicz, J.; Kamiński, M.; Nowak, M. A.; Papp, G.; Zahed, I.

2002-02-01

We discuss a Pareto macroeconomy (a) in a closed system with fixed total wealth and (b) in an open system with average mean wealth, and compare our results to a similar analysis in a super-open system (c) with unbounded wealth [J.-P. Bouchaud and M. Mézard, Physica A 282, 536 (2000)]. Wealth condensation takes place in the social phase for closed and open economies, while it occurs in the liberal phase for super-open economies. In the first two cases, the condensation is related to a mechanism known from the balls-in-boxes model, while in the last case, to the nonintegrable tails of the Pareto distribution. For a closed macroeconomy in the social phase, we point to the emergence of a ``corruption'' phenomenon: a sizeable fraction of the total wealth is always amassed by a single individual.
Heat transfer in condensing and evaporating two-component, two-phase flow inside a horizontal tube

NASA Astrophysics Data System (ADS)

Duval, W. M. B.

The effect of adding a small amount of oil to condensing and evaporation refrigerant R-12 following inside a horizontal tube is investigated both experimentally and analytically. Analytically, the problem is addressed assuming annular flow inside the tube. The analysis is based on the momentum and energy equations with the heat transfer in the liquid film determined using the Reynolds analogy between turbulent heat and momentum transfer. Two separate methods are developed for extending this model to include the effects of the two-component nature of the flow. Experimentally, two-phase local heat transfer measurements and flow pattern visualization are made for both condensation and evaporation. From the measurements, correlations are developed to predict two-phase heat transfer for the range of 0%, 2% and 5% oil fraction by mass flow.
Study of anyon condensation and topological phase transitions from a Z4 topological phase using the projected entangled pair states approach

NASA Astrophysics Data System (ADS)

Iqbal, Mohsin; Duivenvoorden, Kasper; Schuch, Norbert

2018-05-01

We use projected entangled pair states (PEPS) to study topological quantum phase transitions. The local description of topological order in the PEPS formalism allows us to set up order parameters which measure condensation and deconfinement of anyons and serve as substitutes for conventional order parameters. We apply these order parameters, together with anyon-anyon correlation functions and some further probes, to characterize topological phases and phase transitions within a family of models based on a Z4 symmetry, which contains Z4 quantum double, toric code, double semion, and trivial phases. We find a diverse phase diagram which exhibits a variety of different phase transitions of both first and second order which we comprehensively characterize, including direct transitions between the toric code and the double semion phase.
Two characteristic temperatures for a Bose-Einstein condensate of a finite number of particles

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

Idziaszek, Z.; Institut fuer Theoretische Physik, Universitaet Hannover, D-30167 Hannover,; Rzazewski, K.

2003-09-01

We consider two characteristic temperatures for a Bose-Einstein condensate, which are related to certain properties of the condensate statistics. We calculate them for an ideal gas confined in power-law traps and show that they approach the critical temperature in the limit of large number of particles. The considered characteristic temperatures can be useful in the studies of Bose-Einstein condensates of a finite number of atoms indicating the point of a phase transition.
Equilibrium and Non-Equilibrium Condensation Phenomena in Tuneable 3D and 2D Bose Gases

DTIC Science & Technology

2016-04-01

condensed gas " which remains condensed above the expected critical temperature, and performed one of the first studies of the strongly-interacting "unitary...34 Bose gas . With the 2d harmonic trap we showed how the interaction-driven BKT phase is connected with purely statistical theory, and with the 3d...box trap we created the world’s first atomic BEC in a quasi-uniform potential. 15. SUBJECT TERMS EOARD, Bose gas , ultracold, condensation, equilibrium
Revealing the dark side of a bright exciton–polariton condensate

PubMed Central

Ménard, J. -M.; Poellmann, C.; Porer, M.; Leierseder, U.; Galopin, E.; Lemaître, A.; Amo, A.; Bloch, J.; Huber, R.

2014-01-01

Condensation of bosons causes spectacular phenomena such as superfluidity or superconductivity. Understanding the nature of the condensed particles is crucial for active control of such quantum phases. Fascinating possibilities emerge from condensates of light–matter-coupled excitations, such as exciton–polaritons, photons hybridized with hydrogen-like bound electron–hole pairs. So far, only the photon component has been resolved, while even the mere existence of excitons in the condensed regime has been challenged. Here we trace the matter component of polariton condensates by monitoring intra-excitonic terahertz transitions. We study how a reservoir of optically dark excitons forms and feeds the degenerate state. Unlike atomic gases, the atom-like transition in excitons is dramatically renormalized on macroscopic ground state population. Our results establish fundamental differences between polariton condensation and photon lasing and open possibilities for coherent control of condensates. PMID:25115964
Blockage-induced condensation controlled by a local reaction

NASA Astrophysics Data System (ADS)

Cirillo, Emilio N. M.; Colangeli, Matteo; Muntean, Adrian

2016-10-01

We consider the setup of stationary zero range models and discuss the onset of condensation induced by a local blockage on the lattice. We show that the introduction of a local feedback on the hopping rates allows us to control the particle fraction in the condensed phase. This phenomenon results in a current versus blockage parameter curve characterized by two nonanalyticity points.
Condensation of an ideal gas obeying non-Abelian statistics.

PubMed

Mirza, Behrouz; Mohammadzadeh, Hosein

2011-09-01

We consider the thermodynamic geometry of an ideal non-Abelian gas. We show that, for a certain value of the fractional parameter and at the relevant maximum value of fugacity, the thermodynamic curvature has a singular point. This indicates a condensation such as Bose-Einstein condensation for non-Abelian statistics and we work out the phase transition temperature in various dimensions.
Engineering topological defect patterns of Bose condensates in shaken optical lattices

NASA Astrophysics Data System (ADS)

Feng, Lei; Clark, Logan W.; Gaj, Anita; Chin, Cheng

2017-04-01

Topological defects emerge and play an essential role in the dynamics of systems undergoing continuous, symmetry-breaking phase transitions. Here, we study the topological defects (domain walls) which form when a Bose condensate in a shaken optical lattice undergoes a quantum phase transition and separates into domains of superfluid with finite momentum. Here, we experimentally demonstrate the ability to control the pattern of domain walls using a digital micromirror device. We further explore implementations of this technique to study dynamics near the phase transition and the evolution of topological defects.
Atomic and Molecular Dynamics on and in Superfluid Helium Nanodroplets

NASA Astrophysics Data System (ADS)

Lehmann, Kevin K.

2003-03-01

Studies of intramolecular and intermolecular dynamics is at the core of Molecular Spectroscopic research several decades. Gas phase, particularly molecular beam, studies have greatly illuminated these processes in isolated molecules, bimolecular collisions, or small covalent and van der Waals complexes. Parallel to this effort have been studies in condensed phases, but there has unfortunately been little intellectual contact between these. The recent development of Helium Nanodropet Isolation Spectroscopy is providing an intellectual bridge between gas phase and condensed phase spectroscopy. While droplets of 10,000 He atoms are effectively a condensed phase, their low temperature ( 0.4 K) and ultralow heat capacities combined with their superfluid state make them an almost ideal matrix in which to study both molecular dynamics, including solute induced relaxations. The nsec times scales for many of the relaxation events, orders of magnitude slower than in classical liquids, results in spectra with unprecedented resolution for the liquid state. In this talk, studies of the Princeton group will be highlighted, with particular emphasis on those for which a combination of theory and experiment have combined to reveal dynamics in this unique Quantum Fluid.
Mechanical Stability Criterion, Triple-Phase Condition, and Pressure Differences of Matter Condensed in a Porous Matrix.

PubMed

Setzer, Max J.

2001-03-01

In contrast to the triple-point condition of bulk material, condensed matter in porous media can coexist stably as liquid, solid, and vapor over a wide temperature range. The necessary conditions are found by a thermodynamic approach starting with the potential which reflects the grand canonical distribution and is characterized by heat and matter exchange. The other parameters are volume and surface. Therefore, it is designated the free mechanical potential. General expressions for mechanical stability are given. On condensation and melting the nonwetting phases vanish. These are thermodynamically stable phase transitions. For the opposing effects evaporation and fusion, an energy barrier must be transgressed either by nucleation or by intrusion as discussed here. These are metastable states. Phase transitions are the conditions which limit the triple-phase region. Within this region high negative pressures are generated in the unfrozen liquid independent of the pore size where it exists. The findings are applied to water in the disperse matrix of hardened cement paste. They are the basis for "micro ice lens pumping". Copyright 2001 Academic Press.
Pumped two-phase heat transfer loop

NASA Technical Reports Server (NTRS)

Edelstein, Fred

1988-01-01

A pumped loop two-phase heat transfer system, operating at a nearly constant temperature throughout, includes several independently operating grooved capillary heat exchanger plates supplied with working fluid through independent flow modulation valves connected to a liquid supply line, a vapor line for collecting vapor from the heat exchangers, a condenser between the vapor and the liquid lines, and a fluid circulating pump between the condenser and the heat exchangers.
Pumped two-phase heat transfer loop

NASA Technical Reports Server (NTRS)

Edelstein, Fred (Inventor)

1987-01-01

A pumped loop two-phase heat transfer system, operating at a nearly constant temperature throughout, includes a plurality of independently operating grooved capillary heat exchanger plates supplied with working fluid through independent flow modulation valves connected to a liquid supply line, a vapor line for collecting vapor from the heat exchangers, a condenser between the vapor and the liquid lines, and a fluid circulating pump between the condenser and the heat exchangers.
2006 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

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

Avery, Nikki B.; Barlow, Stephan E.

2006-11-10

The Pacific Northwest National Laboratory (PNNL) hosted its third annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2006. During this period, twenty PNNL scientists hosted twenty-seven scientists from twenty-five different universities. Of the twenty-seven participants, one was a graduating senior; twenty-one were graduate students; one was a postdoctoral fellow; and four were university faculty members.
Application of the string method to the study of critical nuclei in capillary condensation.

PubMed

Qiu, Chunyin; Qian, Tiezheng; Ren, Weiqing

2008-10-21

We adopt a continuum description for liquid-vapor phase transition in the framework of mean-field theory and use the string method to numerically investigate the critical nuclei for capillary condensation in a slit pore. This numerical approach allows us to determine the critical nuclei corresponding to saddle points of the grand potential function in which the chemical potential is given in the beginning. The string method locates the minimal energy path (MEP), which is the most probable transition pathway connecting two metastable/stable states in configuration space. From the MEP, the saddle point is determined and the corresponding energy barrier also obtained (for grand potential). Moreover, the MEP shows how the new phase (liquid) grows out of the old phase (vapor) along the most probable transition pathway, from the birth of a critical nucleus to its consequent expansion. Our calculations run from partial wetting to complete wetting with a variable strength of attractive wall potential. In the latter case, the string method presents a unified way for computing the critical nuclei, from film formation at solid surface to bulk condensation via liquid bridge. The present application of the string method to the numerical study of capillary condensation shows the great power of this method in evaluating the critical nuclei in various liquid-vapor phase transitions.
Rotational symmetry breaking and topological phase transition in the exciton-polariton condensate of gapped 2D Dirac material

NASA Astrophysics Data System (ADS)

Lee, Ki Hoon; Lee, Changhee; Jeong, Jae-Seung; Min, Hongki; Chung, Suk Bum

For the quantum well in an optical microcavity, the interplay of the Coulomb interaction and the electron-photon coupling can lead to the emergence of bosonic quasiparticles consisting of the exciton and the cavity photon known as polariton, which can form the Bose-Einstein condensate above a threshold density. Additional physics due to the nontrivial Berry phase comes into play when the quantum well consists of the gapped Dirac material such as the transition metal dichalcogenide (TMD) MoS2 or WTe2. Specifically, in forming excitons, the electron-photon coupling from the optical selection rule due to the Berry phase competes against, rather than cooperates with, the Coulomb interaction. We find that this competition gives rise to the spontaneous breaking of the rotational symmetry in the polariton condensate and also drives topological phase transition, both novel features in polariton condensation. We also investigate the possible detection of this competition through photoluminescence. This work was supported in part by the Institute for Basic Science of Korea (IBS) under Grant IBS-R009-Y1 and by the National Research Foundation of Korea (NRF) under the Basic Science Research Program Grant No. 2015R1D1A1A01058071.
Iterative projection algorithms for ab initio phasing in virus crystallography.

PubMed

Lo, Victor L; Kingston, Richard L; Millane, Rick P

2016-12-01

Iterative projection algorithms are proposed as a tool for ab initio phasing in virus crystallography. The good global convergence properties of these algorithms, coupled with the spherical shape and high structural redundancy of icosahedral viruses, allows high resolution phases to be determined with no initial phase information. This approach is demonstrated by determining the electron density of a virus crystal with 5-fold non-crystallographic symmetry, starting with only a spherical shell envelope. The electron density obtained is sufficiently accurate for model building. The results indicate that iterative projection algorithms should be routinely applicable in virus crystallography, without the need for ancillary phase information. Copyright © 2016 Elsevier Inc. All rights reserved.
Dynamics of tobacco DNA topoisomerases II in cell cycle regulation: to manage topological constrains during replication, transcription and mitotic chromosome condensation and segregation.

PubMed

Singh, Badri Nath; Achary, V Mohan Murali; Panditi, Varakumar; Sopory, Sudhir K; Reddy, Malireddy K

2017-08-01

The topoisomerase II expression varies as a function of cell proliferation. Maximal topoisomerase II expression was tightly coupled to S phase and G2/M phase via both transcriptional and post-transcriptional regulation. Investigation in meiosis using pollen mother cells also revealed that it is not the major component of meiotic chromosomes, it seems to diffuse out once meiotic chromosomal condensation is completed. Synchronized tobacco BY-2 cell cultures were used to study the role of topoisomerase II in various stages of the cell cycle. Topoisomerase II transcript accumulation was observed during the S- and G2/M- phase of cell cycle. This biphasic expression pattern indicates the active requirement of topoisomerase II during these stages of the cell cycle. Through immuno-localization of topoisomerase II was observed diffusely throughout the nucleoplasm in interphase nuclei, whereas, the nucleolus region exhibited a more prominent immuno-positive staining that correlated with rRNA transcription, as shown by propidium iodide staining and BrUTP incorporation. The immuno-staining analysis also showed that topoisomerase II is the major component of mitotic chromosomes and remain attached to the chromosomes during cell division. The inhibition of topoisomerase II activity using specific inhibitors revealed quite dramatic effect on condensation of chromatin and chromosome individualization from prophase to metaphase transition. Partially condensed chromosomes were not arranged on metaphase plate and chromosomal perturbations were observed when advance to anaphase, suggesting the importance of topoisomerase II activity for proper chromosome condensation and segregation during mitosis. Contrary, topoisomerase II is not the major component of meiotic chromosomes, even though mitosis and meiosis share many processes, including the DNA replication, chromosome condensation and precisely regulated partitioning of chromosomes into daughter cells. Even if topoisomerase II is required for individualization and condensation of meiotic chromosomes, it seems to diffuse out once meiotic chromosomal condensation is completed.

Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces.

PubMed

Spezia, Riccardo; Martínez-Nuñez, Emilio; Vazquez, Saulo; Hase, William L

2017-04-28

In this Introduction, we show the basic problems of non-statistical and non-equilibrium phenomena related to the papers collected in this themed issue. Over the past few years, significant advances in both computing power and development of theories have allowed the study of larger systems, increasing the time length of simulations and improving the quality of potential energy surfaces. In particular, the possibility of using quantum chemistry to calculate energies and forces 'on the fly' has paved the way to directly study chemical reactions. This has provided a valuable tool to explore molecular mechanisms at given temperatures and energies and to see whether these reactive trajectories follow statistical laws and/or minimum energy pathways. This themed issue collects different aspects of the problem and gives an overview of recent works and developments in different contexts, from the gas phase to the condensed phase to excited states.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'. © 2017 The Author(s).
Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

DOE PAGES

Gunawardana, K. G.S.H.; Song, Xueyu

2014-12-22

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB 2 and AB 13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu 5Zr(C15 b), Cu 51Zr 14(β), Cu 10Zr 7(φ), CuZr(B2) and CuZr 2 (C11 b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of themore » hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu 10Zr 7(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.« less
Structural phase transition of BeTe: an ab initio molecular dynamics study.

PubMed

Alptekin, Sebahaddin

2017-08-11

Beryllium telluride (BeTe) with cubic zinc-blende (ZB) structure was studied using ab initio constant pressure method under high pressure. The ab initio molecular dynamics (MD) approach for constant pressure was studied and it was found that the first order phase transition occurs from the ZB structure to the nickel arsenide (NiAs) structure. It has been shown that the MD simulation predicts the transition pressure P T more than the value obtained by the static enthalpy and experimental data. The structural pathway reveals MD simulation such as cubic → tetragonal → orthorhombic → monoclinic → orthorhombic → hexagonal, leading the ZB to NiAs phase. The phase transformation is accompanied by a 10% volume drop and at 80 GPa is likely to be around 35 GPa in the experiment. In the present study, our obtained values can be compared with the experimental and theoretical results. Graphical abstract The energy-volume relation and ZB phase for the BeTe.
Synthesis and Engineering Materials Properties of Fluid Phase Chemical Hydrogen Storage Materials for Automotive Applications

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

Choi, Young Joon; Westman, Matthew P.; Karkamkar, Abhijeet J.

Among candidates for chemical hydrogen storage in PEM fuel cell automotive applications, ammonia borane (AB, NH3BH3) is considered to be one of the most promising materials due to its high practical hydrogen content of 14-16 wt%. This material is selected as a surrogate chemical for a hydrogen storage system. For easier transition to the existing infrastructure, a fluid phase hydrogen storage material is very attractive and thus, we investigated the engineering materials properties of AB in liquid carriers for a chemical hydrogen storage slurry system. Slurries composed of AB and high temperature liquids were prepared by mechanical milling and sonicationmore » in order to obtain stable and fluidic properties. Volumetric gas burette system was adopted to observe the kinetics of the H2 release reactions of the AB slurry and neat AB. Viscometry and microscopy were employed to further characterize slurries engineering properties. Using a tip-sonication method we have produced AB/silicone fluid slurries at solid loadings up to 40wt% (6.5wt% H2) with viscosities less than 500cP at 25°C.« less
On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

PubMed

Malbon, Christopher L; Zhu, Xiaolei; Guo, Hua; Yarkony, David R

2016-12-21

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. In this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. The use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.
Demonstration of Nautilus Centripetal Capillary Condenser Technology

NASA Technical Reports Server (NTRS)

Wheeler, RIchard; Tang, Linh; Wambolt, Spencer; Golliher, Eric; Agui, Juan

2016-01-01

This paper describes the results of a proof of concept effort for development of a Nautilus Centripetal Capillary Condenser (NCCC or NC3) used for microgravity compatible water recovery from moist air with integral passive phase separation. Removal of liquid condensate from the air stream exiting a condenser is readily performed here on Earth. In order to perform this function in space however, without gravity or mechanical action, other tactics including utilization of inertial, drag and capillary forces are required. Within the NC3, liquid water forms via condensation on cold condenser surfaces as humid air passes along multiple spiral channels, each in its own plane, all together forming a stacked plate assembly. Non-mechanical inertial forces are employed to transfer condensate, as it forms, via centripetal action to the outer perimeter of each channel. A V-shaped groove, constructed on this outer edge of the spiral channel, increases local capillary forces thereby retaining the liquid. Air drag then pulls the liquid along to a collection region near the center of the device. Dry air produced by each parallel spiral channel is combined in a common orthogonal, out-of-plane conduit passing down the axial center of the stacked device. Similarly, the parallel condensate streams are combined and removed from the condenser/separator through yet another out-of-plane axial conduit. NC3 is an integration of conventional finned condenser operation, combined with static phase separation and capillary transport phenomena. A Mars' transit mission would be a logical application for this technology where gravity is absent and the use of vibrating, energy-intensive, motor-driven centrifugal separators is undesired. Here a vapor stream from either the Heat Melt Compactor or the Carbon dioxide Reduction Assembly, for example, would be dried to a dew point of 10 deg using a passive NC3 condenser/separator with the precious water condensate recycled to the water bus.
Power-law decay of the spatial correlation function in exciton-polariton condensates

PubMed Central

Roumpos, Georgios; Lohse, Michael; Nitsche, Wolfgang H.; Keeling, Jonathan; Szymańska, Marzena Hanna; Littlewood, Peter B.; Löffler, Andreas; Höfling, Sven; Worschech, Lukas; Forchel, Alfred; Yamamoto, Yoshihisa

2012-01-01

We create a large exciton-polariton condensate and employ a Michelson interferometer setup to characterize the short- and long-distance behavior of the first order spatial correlation function. Our experimental results show distinct features of both the two-dimensional and nonequilibrium characters of the condensate. We find that the gaussian short-distance decay is followed by a power-law decay at longer distances, as expected for a two-dimensional condensate. The exponent of the power law is measured in the range 0.9–1.2, larger than is possible in equilibrium. We compare the experimental results to a theoretical model to understand the features required to observe a power law and to clarify the influence of external noise on spatial coherence in nonequilibrium phase transitions. Our results indicate that Berezinskii–Kosterlitz–Thouless-like phase order survives in open-dissipative systems. PMID:22496595
New aromatic activated dihalides and bisphenol monomers for the preparation of novel poly(arylene ethers)

NASA Technical Reports Server (NTRS)

Wolfe, James F.

1993-01-01

The goal of this research program was to synthesize a series of unique monomers of type I to be utilized at NASA-Langley in the preparation of new poly(arylene ether ketones), poly(arylene ether ketosulfones), and poly(arylene ether ketophosphine oxides). These A-A and A-B monomer systems, which possess activated aryl halide and/or phenolic end groups, are accessible via condensation reactions of appropriately substituted aryl acetonitrile carbanions with activated aryl dihalides followed by oxidative decyanation.
2007 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

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

Beck, Kenneth M.

2007-10-31

The Pacific Northwest National Laboratory (PNNL) hosted its fourth annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from April through September 2007. During this time, 21 PNNL scientists hosted 23 participants from 20 different universities. Of the 23 participants, 20 were graduate students, 1 was a postdoctoral fellow, and 2 were university faculty members. This report covers the essense of the program and the research the participants performed.
Water vapour condensation in a partly closed structure. Comparison between results obtained with an inside wet or dry bottom wall

NASA Astrophysics Data System (ADS)

Batina, Jean; Peyrous, René

2018-04-01

We are interested in the determination of the more significant parameters acting on the water vapour condensation in a partly closed structure, submitted to external constraints (temperature and humidity), in view to recover the generated droplets as an additional source of potable water. External temperature variations, by inducing temperature differences between outside and inside of the structure, lead to convective movements and thermal variations inside this structure. Through an orifice, these movements permit a renewing of the humid inner air and can lead to the condensation of the water vapour initially contained in the inner air volume and/or on the walls. With the above hypotheses, and by using a numerical simulation [1] based on the ambient air characteristics and a finite volumes method, it appears that condensed water quantities are mainly depending on the boundary conditions imposed. These conditions are: 1) dimensions of the structure; 2) external temperature and relative hygrometry; 3) the phase φ (T/RH) linking thermal and hydrometric conditions; 4) the air renewing and its hygrometry for each phase; and 5) for each case, the fact that the inside bottom wall can be wet or dry. The resulting condensed water vapour quantities obtained, for the width section, point out clearly that they are very depending on this phase φ (T/RH) which appears as the more significant parameter and can be modified by the presence or not of a thin layer of water vapour on the inside bottom wall. Condensation phenomenon could be increased if φ could be optimized.
An extension of the Bardeen-Cooper-Schrieffer model of superconductivity

NASA Astrophysics Data System (ADS)

Maćkowiak, J.; Tarasewicz, P.

An extension of the BCS Hamiltonian of HBCS, the form H= HBCS+ W+ V, where W=∑ kγknk+ nk-, V=-| Λ| -1∑ k, k‧ gk, k‧ bk* b- k* b- k‧ bk‧ , nkσ = akσ * akσ , bk= ak+ ak- and akσ *, akσ are fermion creation and annihilation operators, is investigated. It is shown that H represents a solvable mean-field model in the thermodynamic limit. H exhibits a 2nd-order phase transition if W is sufficiently strongly attractive and the low-temperature phase, characterized by two order parameters, contains two condensates: a condensate of BCS-type fermion pairs and a condensate of fermion quadruples with momenta and spins ( p, σ) equal {( p, σ),(- p, σ), ( p,- σ), (- p,- σ)}. If γk<0, a pseudogap is present in the excitation spectrum in the normal phase.
Convergent solid-phase and solution approaches in the synthesis of the cysteine-rich Mdm2 RING finger domain.

PubMed

Vasileiou, Zoe; Barlos, Kostas; Gatos, Dimitrios

2009-12-01

The RING finger domain of the Mdm2, located at the C-terminus of the protein, is necessary for regulation of p53, a tumor suppressor protein. The 48-residues long Mdm2 peptide is an important target for studying its interaction with small anticancer drug candidates. For the chemical synthesis of the Mdm2 RING finger domain, the fragment condensation on solid-phase and the fragment condensation in solution were studied. The latter method was performed using either protected or free peptides at the C-terminus as the amino component. Best results were achieved using solution condensation where the N-component was applied with the C-terminal carboxyl group left unprotected. The developed method is well suited for large-scale synthesis of Mdm2 RING finger domain, combining the advantages of both solid-phase and solution synthesis. (c) 2009 European Peptide Society and John Wiley & Sons, Ltd.
Dynamical control of a quantum Kapitza pendulum in a spin-1 BEC

NASA Astrophysics Data System (ADS)

Hoang, Thai; Gerving, Corey; Land, Ben; Anquez, Martin; Hamley, Chris; Chapman, Michael

2013-05-01

We demonstrate dynamic stabilization of an unstable strongly interacting quantum many-body system by periodic manipulation of the phase of the collective states. The experiment employs a spin-1 atomic Bose condensate that has spin dynamics analogous to a non-rigid pendulum in the mean-field limit. The condensate spin is initialized to an unstable (hyperbolic) fixed point of the phase space, where subsequent free evolution gives rise to spin-nematic squeezing and quantum spin mixing. To stabilize the system, periodic microwave pulses are applied that manipulate the spin-nematic fluctuations and limit their growth. The range of pulse periods and phase shifts with which the condensate can be stabilized is measured and compares well with a linear stability analysis of the problem. C.D. Hamley, et al., ``Spin-Nematic Squeezed Vacuum in a Quantum Gas,'' Nature Physics 8, 305-308 (2012).
Linking photochemistry in the gas and solution phase: S-H bond fission in p-methylthiophenol following UV photoexcitation.

PubMed

Oliver, Thomas A A; Zhang, Yuyuan; Ashfold, Michael N R; Bradforth, Stephen E

2011-01-01

Gas-phase H (Rydberg) atom photofragment translational spectroscopy and solution-phase femtosecond-pump dispersed-probe transient absorption techniques are applied to explore the excited state dynamics of p-methylthiophenol connecting the short time reactive dynamics in the two phases. The molecule is excited at a range of UV wavelengths from 286 to 193 nm. The experiments clearly demonstrate that photoexcitation results in S-H bond fission--both in the gas phase and in ethanol solution-and that the resulting p-methythiophenoxyl radical fragments are formed with significant vibrational excitation. In the gas phase, the recoil anisotropy of the H atom and the vibrational energy disposal in the p-MePhS radical products formed at the longer excitation wavelengths reveal the operation of two excited state dissociation mechanisms. The prompt excited state dissociation motif appears to map into the condensed phase also. In both phases, radicals are produced in both their ground and first excited electronic states; characteristic signatures for both sets of radical products are already apparent in the condensed phase studies after 50 fs. No evidence is seen for either solute ionisation or proton coupled electron transfer--two alternate mechanisms that have been proposed for similar heteroaromatics in solution. Therefore, at least for prompt S-H bond fissions, the direct observation of the dissociation process in solution confirms that the gas phase photofragmentation studies indeed provide important insights into the early time dynamics that transfer to the condensed phase.
Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations

DOE PAGES

Sun, Shou -Tian; Jiang, Ling; Liu, J. W.; ...

2015-06-05

We report infrared multiple photon dissociation (IRMPD) spectra of cryogenically-cooled H 2PO 4 -(H 2O) n anions (n = 2–12) in the spectral range of the stretching and bending modes of the solute anion (600–1800 cm-1). The spectra cannot be fully understood using the standard technique of comparison to harmonic spectra of minimum-energy structures; a satisfactory assignment requires considering anharmonic effects as well as entropy-driven hydrogen bond network fluctuations. Aided by finite temperature ab initio molecular dynamics simulations, the observed changes in the position, width and intensity of the IRMPD bands with cluster size are related to the sequence ofmore » microsolvation. Due to stronger hydrogen bonding to the two terminal P=O groups, these are hydrated before the two P–OH groups. By n = 6, all four end groups are involved in the hydrogen bond network and by n = 12, the cluster spectra show similarities to the condensed phase spectrum of H 2PO 4 -(aq). Our results reveal some of the microscopic details concerning the formation of the aqueous solvation environment around H 2PO 4 -, provide ample testing grounds for the design of model solvation potentials for this biologically relevant anion, and support a new paradigm for the interpretation of IRMPD spectra of microhydrated ions.« less
The Exoplanet Cloud Atlas

NASA Astrophysics Data System (ADS)

Gao, Peter; Marley, Mark S.; Morley, Caroline; Fortney, Jonathan J.

2017-10-01

Clouds have been readily inferred from observations of exoplanet atmospheres, and there exists great variability in cloudiness between planets, such that no clear trend in exoplanet cloudiness has so far been discerned. Equilibrium condensation calculations suggest a myriad of species - salts, sulfides, silicates, and metals - could condense in exoplanet atmospheres, but how they behave as clouds is uncertain. The behavior of clouds - their formation, evolution, and equilibrium size distribution - is controlled by cloud microphysics, which includes processes such as nucleation, condensation, and evaporation. In this work, we explore the cloudy exoplanet phase space by using a cloud microphysics model to simulate a suite of cloud species ranging from cooler condensates such as KCl/ZnS, to hotter condensates like perovskite and corundum. We investigate how the cloudiness and cloud particle sizes of exoplanets change due to variations in temperature, metallicity, gravity, and cloud formation mechanisms, and how these changes may be reflected in current and future observations. In particular, we will evaluate where in phase space could cloud spectral features be observable using JWST MIRI at long wavelengths, which will be dependent on the cloud particle size distribution and cloud species.
Symmetry-enriched Bose-Einstein condensates in a spin-orbit-coupled bilayer system

NASA Astrophysics Data System (ADS)

Cheng, Jia-Ming; Zhou, Xiang-Fa; Zhou, Zheng-Wei; Guo, Guang-Can; Gong, Ming

2018-01-01

We consider the fate of Bose-Einstein condensation with time-reversal symmetry and inversion symmetry in a spin-orbit-coupled bilayer system. When these two symmetry operators commute, all the single-particle bands are exactly twofold degenerate in the momentum space. The scattering in the twofold-degenerate rings can relax the spin-momentum locking effect from spin-orbit-coupling interaction and thus can realize the spin-polarized plane-wave phase even when the interparticle interaction dominates. When these two operators anticommute, the lowest two bands may have the same minimal energy, but with totally different spin structures. As a result, the competition between different condensates in these two energetically degenerate rings can give rise to different stripe phases with atoms condensed at two or four collinear momenta. We find that the crossover between these two cases is accompanied by the excited band condensation when the interference energy can overcome the increased single-particle energy in the excited band. This effect is not based on strong interaction and thus can be realized even with moderate interaction strength.
The equations of motion for moist atmospheric air

NASA Astrophysics Data System (ADS)

Makarieva, Anastassia M.; Gorshkov, Victor G.; Nefiodov, Andrei V.; Sheil, Douglas; Nobre, Antonio Donato; Bunyard, Peter; Nobre, Paulo; Li, Bai-Lian

2017-07-01

How phase transitions affect the motion of moist atmospheric air remains controversial. In the early 2000s two distinct differential equations of motion were proposed. Besides their contrasting formulations for the acceleration of condensate, the equations differ concerning the presence/absence of a term equal to the rate of phase transitions multiplied by the difference in velocity between condensate and air. This term was interpreted in the literature as the "reactive motion" associated with condensation. The reasoning behind this reactive motion was that when water vapor condenses and droplets begin to fall the remaining gas must move upward to conserve momentum. Here we show that the two contrasting formulations imply distinct assumptions about how gaseous air and condensate particles interact. We show that these assumptions cannot be simultaneously applicable to condensation and evaporation. Reactive motion leading to an upward acceleration of air during condensation does not exist. The reactive motion term can be justified for evaporation only; it describes the downward acceleration of air. We emphasize the difference between the equations of motion (i.e., equations constraining velocity) and those constraining momentum (i.e., equations of motion and continuity combined). We show that owing to the imprecise nature of the continuity equations, consideration of total momentum can be misleading and that this led to the reactive motion controversy. Finally, we provide a revised and generally applicable equation for the motion of moist air.
Acoustically-Enhanced Direct Contact Vapor Bubble Condensation

NASA Astrophysics Data System (ADS)

Boziuk, Thomas; Smith, Marc; Glezer, Ari

2017-11-01

Rate-limited, direct contact vapor condensation of vapor bubbles that are formed by direct steam injection through a nozzle in a quiescent subcooled liquid bath is accelerated using ultrasonic (MHz-range) actuation. A submerged, low power actuator produces an acoustic beam whose radiation pressure deforms the liquid-vapor interface, leading to the formation of a liquid spear that penetrates the vapor bubble to form a vapor torus with a significantly larger surface area and condensation rate. Ultrasonic focusing along the spear leads to the ejection of small, subcooled droplets through the vapor volume that impact the vapor-liquid interface and further enhance the condensation. High-speed Schlieren imaging of the formation and collapse of the vapor bubbles in the absence and presence of actuation shows that the impulse associated with the collapse of the toroidal volume leads to the formation of a turbulent vortex ring in the liquid phase. Liquid motions near the condensing vapor volume are investigated in the absence and presence of acoustic actuation using high-magnification PIV and show the evolution of a liquid jet through the center of the condensing toroidal volume and the formation and advection of vortex ring structures whose impulse appear to increase with temperature difference between the liquid and vapor phases. High-speed image processing is used to assess the effect of the actuation on the temporal and spatial variations in the characteristic scales and condensation rates of the vapor bubbles.
Metal Sulfide Cluster Complexes and their Biogeochemical Importance in the Environment

NASA Astrophysics Data System (ADS)

Luther, George W.; Rickard, David T.

2005-10-01

Aqueous clusters of FeS, ZnS and CuS constitute a major fraction of the dissolved metal load in anoxic oceanic, sedimentary, freshwater and deep ocean vent environments. Their ubiquity explains how metals are transported in anoxic environmental systems. Thermodynamic and kinetic considerations show that they have high stability in oxic aqueous environments, and are also a significant fraction of the total metal load in oxic river waters. Molecular modeling indicates that the clusters are very similar to the basic structural elements of the first condensed phase forming from aqueous solutions in the Fe-S, Zn-S and Cu-S systems. The structure of the first condensed phase is determined by the structure of the cluster in solution. This provides an alternative explanation of Ostwald's Rule, where the most soluble, metastable phases form before the stable phases. For example, in the case of FeS, we showed that the first condensed phase is nanoparticulate, metastable mackinawite with a particle size of 2 nm consisting of about 150 FeS subunits, representing the end of a continuum between aqueous FeS clusters and condensed material. These metal sulfide clusters and nanoparticles are significant in biogeochemistry. Metal sulfide clusters reduce sulfide and metal toxicity and help drive ecology. FeS cluster formation drives vent ecology and AgS cluster formation detoxifies Ag in Daphnia magna neonates. We also note a new reaction between FeS and DNA and discuss the potential role of FeS clusters in denaturing DNA.

Condensation phenomenon detection through surface plasmon resonance.

PubMed

Ibrahim, Joyce; Al Masri, Mostafa; Veillas, Colette; Celle, Frédéric; Cioulachtjian, Serge; Verrier, Isabelle; Lefèvre, Frédéric; Parriaux, Olivier; Jourlin, Yves

2017-10-02

The aim of this work is to optically detect the condensation of acetone vapor on an aluminum plate cooled down in a two-phase environment (liquid/vapor). Sub-micron period aluminum based diffraction gratings with appropriate properties, exhibiting a highly sensitive plasmonic response, were successfully used for condensation experiments. A shift in the plasmonic wavelength resonance has been measured when acetone condensation on the aluminum surface takes place due to a change of the surrounding medium close to the surface, demonstrating that the surface modification occurs at the very beginning of the condensation phenomenon. This paper presents important steps in comprehending the incipience of condensate droplet and frost nucleation (since both mechanisms are similar) and thus to control the phenomenon by using an optimized engineered surface.
Existence and stability of limit cycles in control of anti-lock braking systems with two boundaries via perturbation theory

NASA Astrophysics Data System (ADS)

Köppen, Thomas; Küpper, Tassilo; Makarenkov, Oleg

2017-05-01

This paper presents a two-phase control logic for anti-lock braking systems (ABS). ABS are by now a standard component in every modern car, preventing the wheels from going into a lock situation where the wheels are fixed by the brake and the stopping distances are greatly prolonged. There are different approaches to such control logics. An ABS design proposed in recent literature controls the wheel's slip by creating stable limit cycles in the corresponding phase space. This design is modified via an analytical approach that is derived from perturbation theory. Simulation results document shorter braking distance compared to available tests in the literature.
Linear free-energy relationships between a single gas-phase ab initio equilibrium bond length and experimental pKa values in aqueous solution.

PubMed

Alkorta, Ibon; Popelier, Paul L A

2015-02-02

Remarkably simple yet effective linear free energy relationships were discovered between a single ab initio computed bond length in the gas phase and experimental pKa values in aqueous solution. The formation of these relationships is driven by chemical features such as functional groups, meta/para substitution and tautomerism. The high structural content of the ab initio bond length makes a given data set essentially divide itself into high correlation subsets (HCSs). Surprisingly, all molecules in a given high correlation subset share the same conformation in the gas phase. Here we show that accurate pKa values can be predicted from such HCSs. This is achieved within an accuracy of 0.2 pKa units for 5 drug molecules. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

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

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.

2017-10-27

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the numbermore » of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.« less
Ab initio interatomic potentials and the thermodynamic properties of fluids

NASA Astrophysics Data System (ADS)

Vlasiuk, Maryna; Sadus, Richard J.

2017-07-01

Monte Carlo simulations with accurate ab initio interatomic potentials are used to investigate the key thermodynamic properties of argon and krypton in both vapor and liquid phases. Data are reported for the isochoric and isobaric heat capacities, the Joule-Thomson coefficient, and the speed of sound calculated using various two-body interatomic potentials and different combinations of two-body plus three-body terms. The results are compared to either experimental or reference data at state points between the triple and critical points. Using accurate two-body ab initio potentials, combined with three-body interaction terms such as the Axilrod-Teller-Muto and Marcelli-Wang-Sadus potentials, yields systematic improvements to the accuracy of thermodynamic predictions. The effect of three-body interactions is to lower the isochoric and isobaric heat capacities and increase both the Joule-Thomson coefficient and speed of sound. The Marcelli-Wang-Sadus potential is a computationally inexpensive way to utilize accurate two-body ab initio potentials for the prediction of thermodynamic properties. In particular, it provides a very effective way of extending two-body ab initio potentials to liquid phase properties.
Ab initio interatomic potentials and the thermodynamic properties of fluids.

PubMed

Vlasiuk, Maryna; Sadus, Richard J

2017-07-14

Monte Carlo simulations with accurate ab initio interatomic potentials are used to investigate the key thermodynamic properties of argon and krypton in both vapor and liquid phases. Data are reported for the isochoric and isobaric heat capacities, the Joule-Thomson coefficient, and the speed of sound calculated using various two-body interatomic potentials and different combinations of two-body plus three-body terms. The results are compared to either experimental or reference data at state points between the triple and critical points. Using accurate two-body ab initio potentials, combined with three-body interaction terms such as the Axilrod-Teller-Muto and Marcelli-Wang-Sadus potentials, yields systematic improvements to the accuracy of thermodynamic predictions. The effect of three-body interactions is to lower the isochoric and isobaric heat capacities and increase both the Joule-Thomson coefficient and speed of sound. The Marcelli-Wang-Sadus potential is a computationally inexpensive way to utilize accurate two-body ab initio potentials for the prediction of thermodynamic properties. In particular, it provides a very effective way of extending two-body ab initio potentials to liquid phase properties.
Analysis of heat and mass transfer during condensation over a porous substrate.

PubMed

Balasubramaniam, R; Nayagam, V; Hasan, M M; Khan, L

2006-09-01

Condensing heat exchangers are important in many space applications for thermal and humidity control systems. The International Space Station uses a cooled fin surface to condense moisture from humid air that is blown over it. The condensate and the air are "slurped" into a system that separates air and water by centrifugal forces. The use of a cooled porous substrate is an attractive alternative to the fin where condensation and liquid/gas separation can be achieved in a single step. We analyze the heat and mass transfer during condensation of moisture from flowing air over such a cooled, flat, porous substrate. A fully developed regime is investigated for coupled mass, momentum and energy transport in the gas phase, and momentum and energy transport in the condensate layer on the porous substrate and through the porous medium.
Cloud Condensation in Titan's Lower Stratosphere

NASA Technical Reports Server (NTRS)

Romani, Paul N.; Anderson, Carrie M.

2011-01-01

A 1-D condensation model is developed for the purpose of reproducing ice clouds in Titan's lower stratosphere observed by the Composite Infrared Spectrometer (CIRS) onboard Cassini. Hydrogen cyanide (HCN), cyanoacetylene (HC3N), and ethane (C2H6) vapors are treated as chemically inert gas species that flow from an upper boundary at 500 km to a condensation sink near Titan's tropopause (-45 km). Gas vertical profiles are determined from eddy mixing and a downward flux at the upper boundary. The condensation sink is based upon diffusive growth of the cloud particles and is proportional to the degree of supersaturation in the cloud formation regIOn. Observations of the vapor phase abundances above the condensation levels and the locations and properties of the ice clouds provide constraints on the free parameters in the model. Vapor phase abundances are determined from CIRS mid-IR observations, whereas cloud particle sizes, altitudes, and latitudinal distributions are derived from analyses of CIRS far-IR observations of Titan. Specific cloud constraints include: I) mean particle radii of2-3 J.lm inferred from the V6 506 cm- band of HC3N, 2) latitudinal abundance distributions of condensed nitriles, inferred from a composite emission feature that peaks at 160/cm , and 3) a possible hydrocarbon cloud layer at high latitudes, located near an altitude of 60 km, which peaks between 60 and 80 cm l . Nitrile abundances appear to diminish substantially at high northern latitudes over the time period 2005 to 2010 (northern mid winter to early spring). Use of multiple gas species provides a consistency check on the eddy mixing coefficient profile. The flux at the upper boundary is the net column chemical production from the upper atmosphere and provides a constraint on chemical pathways leading to the production of these compounds. Comparison of the differing lifetimes, vapor phase transport, vapor phase loss rate, and particle sedimentation, sheds light on temporal stability of the clouds.
Three-dimensional skyrmions in spin-2 Bose–Einstein condensates

NASA Astrophysics Data System (ADS)

Tiurev, Konstantin; Ollikainen, Tuomas; Kuopanportti, Pekko; Nakahara, Mikio; Hall, David S.; Möttönen, Mikko

2018-05-01

We introduce topologically stable three-dimensional skyrmions in the cyclic and biaxial nematic phases of a spin-2 Bose–Einstein condensate. These skyrmions exhibit exceptionally high mapping degrees resulting from the versatile symmetries of the corresponding order parameters. We show how these structures can be created in existing experimental setups and study their temporal evolution and lifetime by numerically solving the three-dimensional Gross–Pitaevskii equations for realistic parameter values. Although the biaxial nematic and cyclic phases are observed to be unstable against transition towards the ferromagnetic phase, their lifetimes are long enough for the skyrmions to be imprinted and detected experimentally.
Fluorescence, polarized fluorescence, and Brewster angle microscopy of palmitic acid and lung surfactant protein B monolayers.

PubMed Central

Lipp, M M; Lee, K Y; Waring, A; Zasadzinski, J A

1997-01-01

Fluorescence, polarized fluorescence, and Brewster angle microscopy reveal that human lung surfactant protein SP-B and its amino terminus (SP-B[1-25]) alter the phase behavior of palmitic acid monolayers by inhibiting the formation of condensed phases and creating a new fluid protein-rich phase. This fluid phase forms a network that separates condensed phase domains at coexistence and persists to high surface pressures. The network changes the monolayer collapse mechanism from heterogeneous nucleation/growth and fracturing processes to a more homogeneous process through isolating individual condensed phase domains. This results in higher surface pressures at collapse, and monolayers easier to respread on expansion, factors essential to the in vivo function of lung surfactant. The network is stabilized by a low-line tension between the coexisting phases, as confirmed by the observation of extended linear domains, or "stripe" phases, and a Gouy-Chapman analysis of protein-containing monolayers. Comparison of isotherm data and observed morphologies of monolayers containing SP-B(1-25) with those containing the full SP-B sequence show that the shortened peptide retains most of the native activity of the full-length protein, which may lead to cheaper and more effective synthetic replacement formulations. Images FIGURE 1 FIGURE 3 FIGURE 4 FIGURE 6 FIGURE 7 FIGURE 8 FIGURE 9 FIGURE 10 PMID:9168053
Thermal management of high power space based systems

NASA Technical Reports Server (NTRS)

Hwangbo, H.; Mcever, W. S.

1985-01-01

Conventional techniques of using a portion of the spacecraft skin for radiation of waste heat will be inadequate for high powered payloads (50 to 100 kWe) due to the lack of sufficient area. A Shuttle type system using a pumped single phase fluid loop could be scaled up to higher power but this type of system would require excessive pump power and weight. A pumped two-phase heat transfer loop has a much lower pumping requirement due to the higher latent heat of vaporization of the fluid in comparison to the sensible heat it can absorb through a temperature change. Concepts for an evaporator and a condenser for a pumped two-phase system are described. The condenser uses capillary grooves and a separate pumped condensate return line to achieve high heat transfer coefficients and stable operation due to the separation of the vapor and liquid flows. The cold plate evaporator uses wicks to contain the liquid and transport it to the heated surface. It can also function as a condenser for warming components. Control concepts for the cold plate are discussed. Concepts for deployment or erection of large space radiators are also considered.
Identifying risk factors for exposure to culturable allergenic moulds in energy efficient homes by using highly specific monoclonal antibodies

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

Sharpe, Richard A.; Cocq, Kate Le; Nikolaou, Vasilis

The aim of this study was to determine the accuracy of monoclonal antibodies (mAbs) in identifying culturable allergenic fungi present in visible mould growth in energy efficient homes, and to identify risk factors for exposure to these known allergenic fungi. Swabs were taken from fungal contaminated surfaces and culturable yeasts and moulds isolated by using mycological culture. Soluble antigens from cultures were tested by ELISA using mAbs specific to the culturable allergenic fungi Aspergillus and Penicillium spp., Ulocladium, Alternaria, and Epicoccum spp., Cladosporium spp., Fusarium spp., and Trichoderma spp. Diagnostic accuracies of the ELISA tests were determined by sequencing ofmore » the internally transcribed spacer 1 (ITS1)-5.8S-ITS2-encoding regions of recovered fungi following ELISA. There was 100% concordance between the two methods, with ELISAs providing genus-level identity and ITS sequencing providing species-level identities (210 out of 210 tested). Species of Aspergillus/Penicillium, Cladosporium, Ulocladium/Alternaria/Epicoccum, Fusarium and Trichoderma were detected in 82% of the samples. The presence of condensation was associated with an increased risk of surfaces being contaminated by Aspergillus/Penicillium spp. and Cladosporium spp., whereas moisture within the building fabric (water ingress/rising damp) was only associated with increased risk of Aspergillus/Penicillium spp. Property type and energy efficiency levels were found to moderate the risk of indoor surfaces becoming contaminated with Aspergillus/Penicillium and Cladosporium which in turn was modified by the presence of condensation, water ingress and rising damp, consistent with previous literature. - Highlights: • Monoclonal antibodies were used to track culturable allergenic moulds in homes. • Allergenic moulds were recovered from 82% of swabs from contaminated surfaces. • The mAbs were highly specific with 100% agreement to PCR of recovered fungi. • Improvements to energy efficiency lowered risk of exposure to allergenic fungi.« less
Phases of a fermionic model with chiral condensates and Cooper pairs in 1+1 dimensions

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

Mihaila, Bogdan; Blagoev, Krastan B.; MIND Institute, Albuquerque, New Mexico 87131

2006-01-01

We study the phase structure of a 4-fermi model with three bare coupling constants, which potentially has three types of bound states. This model is a generalization of the model discussed previously by [A. Chodos, F. Cooper, W. Mao, H. Minakata, and A. Singh, Phys. Rev. D 61, 045011 (2000).], which contained both chiral condensates and Cooper pairs. For this generalization we find that there are two independent renormalized coupling constants which determine the phase structure at finite density and temperature. We find that the vacuum can be in one of three distinct phases depending on the value of thesemore » two renormalized coupling constants.« less
Progress towards an ab initio real-time treatment of warm dense matter

NASA Astrophysics Data System (ADS)

Baczewski, Andrew; Cangi, Attila; Hansen, Stephanie; Jensen, Daniel

2017-10-01

Time-dependent density functional theory (TDDFT) provides an accurate description of equilibrium properties of warm dense matter, such as the dynamic structure factor (Baczewski et al., Phys. Rev. Lett., 116(11), 2016). While non-equilibrium properties, such as stopping power, have also been demonstrated to be within the grasp of TDDFT, the ultrafast isochoric heating of condensed matter into the warm dense state, enabled by recent advances in XFELs, remains beyond its capabilities. In this talk, we will describe the successes of and continuing challenges for TDDFT for warm dense matter, and present progress towards a more complete ab initio treatment of isochoric x-ray heating. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the DOE's National Nuclear Security Administration under contract DE-NA0003525.
Where do winds come from? A new theory on how water vapor condensation influences atmospheric pressure and dynamics

NASA Astrophysics Data System (ADS)

Makarieva, A. M.; Gorshkov, V. G.; Sheil, D.; Nobre, A. D.; Li, B.-L.

2013-01-01

Phase transitions of atmospheric water play a ubiquitous role in the Earth's climate system, but their direct impact on atmospheric dynamics has escaped wide attention. Here we examine and advance a theory as to how condensation influences atmospheric pressure through the mass removal of water from the gas phase with a simultaneous account of the latent heat release. Building from fundamental physical principles we show that condensation is associated with a decline in air pressure in the lower atmosphere. This decline occurs up to a certain height, which ranges from 3 to 4 km for surface temperatures from 10 to 30 °C. We then estimate the horizontal pressure differences associated with water vapor condensation and find that these are comparable in magnitude with the pressure differences driving observed circulation patterns. The water vapor delivered to the atmosphere via evaporation represents a store of potential energy available to accelerate air and thus drive winds. Our estimates suggest that the global mean power at which this potential energy is released by condensation is around one per cent of the global solar power - this is similar to the known stationary dissipative power of general atmospheric circulation. We conclude that condensation and evaporation merit attention as major, if previously overlooked, factors in driving atmospheric dynamics.
Isotopic Composition of Molybdenum and Barium in Single Presolar Silicon Carbide Grains of Type A+B

NASA Technical Reports Server (NTRS)

Savina, M. R.; Tripa, C. E.; Pellin, M. J.; Davis, A. M.; Clayton, R. N.; Lewis, R. S.; Amari, S.

2003-01-01

Presolar SiC grains fall into several groups based on C, N, and Si isotopic compositions. Approximately 93% are defined as mainstream, having 10 less than C-12/C-13 less than 100 and N-14/N-15 ranging from 50 to 20,000. A number of studies have shown that the most likely sources of mainstream grains are low mass asymptotic giant branch stars. Models of nucleosynthesis in AGB stars reproduce the s-process enhancements seen in the heavy elements in mainstream SiC grains. Among the less common grains, A+B grains, which comprise approximately 3-4% of presolar SiC, are perhaps the least well understood. Recent studies by Amari et al. show that A+B grains can be divided into at least 4 groups based on their trace element concentration patterns. Of 20 grains studied, 7 showed trace element patterns consistent with condensation from a gas of solar system composition, while the rest had varying degrees of process enhancements. Our previous measurements on 3 A+B grains showed Mo of solar isotopic composition, but Zr with a strong enhancement in 96Zr, which is an r-process isotope but can be made in an sprocess if the neutron density is high enough to bridge the unstable Zr-95 (T(sub 1/2)= 64 d). The observation of Mo with solar system isotopic composition in the same grains is puzzling however. Meyer et al. have recently shown that a neutron burst mechanism can produce a high Zr-96/Zr-94 without enhancing Mo-100, however this model leads to enhancements in Mo-95 and Mo-97 not observed in A+B grains. We report here results of Mo measurements on 7 additional A+B grains, and Ba measurements on 2 A+B grains, and compare these to the previous studies.
Emergency cooling system and method

DOEpatents

Oosterkamp, W.J.; Cheung, Y.K.

1994-01-04

An improved emergency cooling system and method are disclosed that may be adapted for incorporation into or use with a nuclear BWR wherein a reactor pressure vessel (RPV) containing a nuclear core and a heat transfer fluid for circulation in a heat transfer relationship with the core is housed within an annular sealed drywell and is fluid communicable therewith for passage thereto in an emergency situation the heat transfer fluid in a gaseous phase and any noncondensibles present in the RPV, an annular sealed wetwell houses the drywell, and a pressure suppression pool of liquid is disposed in the wetwell and is connected to the drywell by submerged vents. The improved emergency cooling system and method has a containment condenser for receiving condensible heat transfer fluid in a gaseous phase and noncondensibles for condensing at least a portion of the heat transfer fluid. The containment condenser has an inlet in fluid communication with the drywell for receiving heat transfer fluid and noncondensibles, a first outlet in fluid communication with the RPV for the return to the RPV of the condensed portion of the heat transfer fluid and a second outlet in fluid communication with the drywell for passage of the noncondensed balance of the heat transfer fluid and the noncondensibles. The noncondensed balance of the heat transfer fluid and the noncondensibles passed to the drywell from the containment condenser are mixed with the heat transfer fluid and the noncondensibles from the RPV for passage into the containment condenser. A water pool is provided in heat transfer relationship with the containment condenser and is thermally communicable in an emergency situation with an environment outside of the drywell and the wetwell for conducting heat transferred from the containment condenser away from the wetwell and the drywell. 5 figs.
Numerical Simulation of Detonation in Condensed Phase Explosives

DTIC Science & Technology

1998-08-01

34Numerical modelling of shocks in solids with elastic-plastic conditions", Shock Waves, 3: 55-66. 22. Jones, D.A., Oran, E.S. and Guirguis , R. (1990). "A...China Lake, CA 93555-6001, preprint. 55. P.J. Miller , P.J. and G.T. Sutherland, G.T. (1996) Reaction Rate Modelling of PBXN- 110, Shock Compression...report describes the development of a two-dimensional multi-material Eulerian hydrocode to model the effects of detonating condensed phase explosives on
Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics

DTIC Science & Technology

2011-05-04

pubs.acs.org/JPCB Thermal Decomposition of Condensed-Phase Nitromethane from Molecular Dynamics from ReaxFF Reactive Dynamics Si-ping Han,†,‡ Adri C. T. van...ABSTRACT: We studied the thermal decomposition and subsequent reaction of the energetic material nitromethane (CH3NO2) using molec- ular dynamics...with ReaxFF, a first principles-based reactive force field. We characterize the chemistry of liquid and solid nitromethane at high temperatures (2000
Bose–Einstein condensation versus Dicke–Hepp–Lieb transition in an optical cavity

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

Piazza, Francesco, E-mail: francesco.piazza@ph.tum.de; Strack, Philipp; Zwerger, Wilhelm

We provide an exact solution for the interplay between Bose–Einstein condensation and the Dicke–Hepp–Lieb self-organization transition of an ideal Bose gas trapped inside a single-mode optical cavity and subject to a transverse laser drive. Based on an effective action approach, we determine the full phase diagram at arbitrary temperature, which features a bi-critical point where the transitions cross. We calculate the dynamically generated band structure of the atoms and the associated suppression of the critical temperature for Bose–Einstein condensation in the phase with a spontaneous periodic density modulation. Moreover, we determine the evolution of the polariton spectrum due to themore » coupling of the cavity photons and the atomic field near the self-organization transition, which is quite different above or below the Bose–Einstein condensation temperature. At low temperatures, the critical value of the Dicke–Hepp–Lieb transition decreases with temperature and thus thermal fluctuations can enhance the tendency to a periodic arrangement of the atoms. -- Highlights: •Atoms inside a driven cavity can undergo two transitions: self-organization and BEC. •The phase diagram has four phases which coexist at a bi-critical point. •Atom–cavity coupling creates a dynamical lattice for the atoms. •Finite temperature can enhance the tendency towards self-organization. •We calculate the detailed spectrum of the polaritonic excitations.« less

Dense baryon matter with isospin and chiral imbalance in the framework of a NJL4 model at large Nc: Duality between chiral symmetry breaking and charged pion condensation

NASA Astrophysics Data System (ADS)

Khunjua, T. G.; Klimenko, K. G.; Zhokhov, R. N.

2018-03-01

In this paper the phase structure of dense quark matter has been investigated at zero temperature in the presence of baryon, isospin and chiral isospin chemical potentials in the framework of massless (3 +1 )-dimensional Nambu-Jona-Lasinio model with two quark flavors. It has been shown that in the large-Nc limit (Nc is the number of colors of quarks) there exists a duality correspondence between the chiral symmetry breaking phase and the charged pion condensation one. The key conclusion of our studies is the fact that chiral isospin chemical potential generates charged pion condensation in dense quark matter with isotopic asymmetry.
Two-phase/two-phase heat exchanger simulation analysis

NASA Technical Reports Server (NTRS)

Kim, Rhyn H.

1992-01-01

The capillary pumped loop (CPL) system is one of the most desirable devices to dissipate heat energy in the radiation environment of the Space Station providing a relatively easy control of the temperature. A condenser, a component of the CPL system, is linked with a buffer evaporator in the form of an annulus section of a double tube heat exchanger arrangement: the concentric core of the double tube is the condenser; the annulus section is used as a buffer between the conditioned space and the radiation surrounding but works as an evaporator. A CPL system with this type of condenser is modeled to simulate its function numerically. Preliminary results for temperature variations of the system are shown and more investigations are suggested for further improvement.
The track structure in condensed matter

NASA Astrophysics Data System (ADS)

Kaplan, I. G.

1995-11-01

The physical stage of track formation in a condensed phase is discussed. For interaction of charged particles with condensed molecular media its most important specific features are: (a) the continuous oscillator strength distribution with the broak peak in the energy range 21-22 eV attributed to the collective plasmon-type state; (b) the lowering of ionization potential compared to a gas phase. These specific features must be taken into account for simulation of track structures. The great difference in mass and charge for a electron and heavy ions cause a qualitative difference in their track structures. We analyse the structure of heavy ion tracks and prove the impossibility to use the LET as a universal characteristic for the radiation action of different ions.
Nuclear magnetic resonance in high magnetic field: Application to condensed matter physics

NASA Astrophysics Data System (ADS)

Berthier, Claude; Horvatić, Mladen; Julien, Marc-Henri; Mayaffre, Hadrien; Krämer, Steffen

2017-05-01

In this review, we describe the potentialities offered by the nuclear magnetic resonance (NMR) technique to explore at a microscopic level new quantum states of condensed matter induced by high magnetic fields. We focus on experiments realised in resistive (up to 34 T) or hybrid (up to 45 T) magnets, which open a large access to these quantum phase transitions. After an introduction on NMR observables, we consider several topics: quantum spin systems (spin-Peierls transition, spin ladders, spin nematic phases, magnetisation plateaus, and Bose-Einstein condensation of triplet excitations), the field-induced charge density wave (CDW) in high-Tc superconductors, and exotic superconductivity including the Fulde-Ferrel-Larkin-Ovchinnikov superconducting state and the field-induced superconductivity due to the Jaccarino-Peter mechanism.
Experimental Methodology for Estimation of Local Heat Fluxes and Burning Rates in Steady Laminar Boundary Layer Diffusion Flames.

PubMed

Singh, Ajay V; Gollner, Michael J

2016-06-01

Modeling the realistic burning behavior of condensed-phase fuels has remained out of reach, in part because of an inability to resolve the complex interactions occurring at the interface between gas-phase flames and condensed-phase fuels. The current research provides a technique to explore the dynamic relationship between a combustible condensed fuel surface and gas-phase flames in laminar boundary layers. Experiments have previously been conducted in both forced and free convective environments over both solid and liquid fuels. A unique methodology, based on the Reynolds Analogy, was used to estimate local mass burning rates and flame heat fluxes for these laminar boundary layer diffusion flames utilizing local temperature gradients at the fuel surface. Local mass burning rates and convective and radiative heat feedback from the flames were measured in both the pyrolysis and plume regions by using temperature gradients mapped near the wall by a two-axis traverse system. These experiments are time-consuming and can be challenging to design as the condensed fuel surface burns steadily for only a limited period of time following ignition. The temperature profiles near the fuel surface need to be mapped during steady burning of a condensed fuel surface at a very high spatial resolution in order to capture reasonable estimates of local temperature gradients. Careful corrections for radiative heat losses from the thermocouples are also essential for accurate measurements. For these reasons, the whole experimental setup needs to be automated with a computer-controlled traverse mechanism, eliminating most errors due to positioning of a micro-thermocouple. An outline of steps to reproducibly capture near-wall temperature gradients and use them to assess local burning rates and heat fluxes is provided.
Experimental Methodology for Estimation of Local Heat Fluxes and Burning Rates in Steady Laminar Boundary Layer Diffusion Flames

PubMed Central

Singh, Ajay V.; Gollner, Michael J.

2016-01-01

Modeling the realistic burning behavior of condensed-phase fuels has remained out of reach, in part because of an inability to resolve the complex interactions occurring at the interface between gas-phase flames and condensed-phase fuels. The current research provides a technique to explore the dynamic relationship between a combustible condensed fuel surface and gas-phase flames in laminar boundary layers. Experiments have previously been conducted in both forced and free convective environments over both solid and liquid fuels. A unique methodology, based on the Reynolds Analogy, was used to estimate local mass burning rates and flame heat fluxes for these laminar boundary layer diffusion flames utilizing local temperature gradients at the fuel surface. Local mass burning rates and convective and radiative heat feedback from the flames were measured in both the pyrolysis and plume regions by using temperature gradients mapped near the wall by a two-axis traverse system. These experiments are time-consuming and can be challenging to design as the condensed fuel surface burns steadily for only a limited period of time following ignition. The temperature profiles near the fuel surface need to be mapped during steady burning of a condensed fuel surface at a very high spatial resolution in order to capture reasonable estimates of local temperature gradients. Careful corrections for radiative heat losses from the thermocouples are also essential for accurate measurements. For these reasons, the whole experimental setup needs to be automated with a computer-controlled traverse mechanism, eliminating most errors due to positioning of a micro-thermocouple. An outline of steps to reproducibly capture near-wall temperature gradients and use them to assess local burning rates and heat fluxes is provided. PMID:27285827
Particle growth kinetics over the Amazon rainforest

NASA Astrophysics Data System (ADS)

Pinterich, T.; Andreae, M. O.; Artaxo, P.; Kuang, C.; Longo, K.; Machado, L.; Manzi, A. O.; Martin, S. T.; Mei, F.; Pöhlker, C.; Pöhlker, M. L.; Poeschl, U.; Shilling, J. E.; Shiraiwa, M.; Tomlinson, J. M.; Zaveri, R. A.; Wang, J.

2016-12-01

Aerosol particles larger than 100 nm play a key role in global climate by acting as cloud condensation nuclei (CCN). Most of these particles, originated from new particle formation or directly emitted into the atmospheric, are initially too small to serve as CCN. These small particles grow to CCN size mainly through condensation of secondary species. In one extreme, the growth is dictated by kinetic condensation of very low-volatility compounds, favoring the growth of the smallest particles; in the other extreme, the process is driven by Raoult's law-based equilibrium partitioning of semi-volatile organic compound, favoring the growth of larger particles. These two mechanisms can lead to very different production rates of CCN. The growth of particles depends on a number of parameters, including the volatility of condensing species, particle phase, and diffusivity inside the particles, and this process is not well understood in part due to lack of ambient data. Here we examine atmospheric particle growth using high-resolution size distributions measured onboard the DOE G-1 aircraft during GoAmazon campaign, which took place from January 2014 to December 2015 near Manaus, Brazil, a city surrounded by natural forest for over 1000 km in every direction. City plumes are clearly identified by the strong enhancement of nucleation and Aitken mode particle concentrations over the clean background. As the plume traveled downwind, particle growth was observed, and is attributed to condensation of secondary species and coagulation (Fig.1). Observed aerosol growth is modeled using MOSAIC (Model for Simulating Aerosol Interactions and Chemistry), which dynamically partitions multiple compounds to all particle size bins by taking into account compound volatility, gas-phase diffusion, interfacial mass accommodation, particle-phase diffusion, and particle-phase reaction. The results from both wet and dry seasons will be discussed.
Ternary Phase-Separation Investigation of Sol-Gel Derived Silica from Ethyl Silicate 40

PubMed Central

Wang, Shengnan; Wang, David K.; Smart, Simon; Diniz da Costa, João C.

2015-01-01

A ternary phase-separation investigation of the ethyl silicate 40 (ES40) sol-gel process was conducted using ethanol and water as the solvent and hydrolysing agent, respectively. This oligomeric silica precursor underwent various degrees of phase separation behaviour in solution during the sol-gel reactions as a function of temperature and H2O/Si ratios. The solution composition within the immiscible region of the ES40 phase-separated system shows that the hydrolysis and condensation reactions decreased with decreasing reaction temperature. A mesoporous structure was obtained at low temperature due to weak drying forces from slow solvent evaporation on one hand and formation of unreacted ES40 cages in the other, which reduced network shrinkage and produced larger pores. This was attributed to the concentration of the reactive sites around the phase-separated interface, which enhanced the condensation and crosslinking. Contrary to dense silica structures obtained from sol-gel reactions in the miscible region, higher microporosity was produced via a phase-separated sol-gel system by using high H2O/Si ratios. This tailoring process facilitated further condensation reactions and crosslinking of silica chains, which coupled with stiffening of the network, made it more resistant to compression and densification. PMID:26411484
Under What Conditions Can Equilibrium Gas-Particle Partitioning Be Expected to Hold in the Atmosphere?

PubMed

Mai, Huajun; Shiraiwa, Manabu; Flagan, Richard C; Seinfeld, John H

2015-10-06

The prevailing treatment of secondary organic aerosol formation in atmospheric models is based on the assumption of instantaneous gas-particle equilibrium for the condensing species, yet compelling experimental evidence indicates that organic aerosols can exhibit the properties of highly viscous, semisolid particles, for which gas-particle equilibrium may be achieved slowly. The approach to gas-particle equilibrium partitioning is controlled by gas-phase diffusion, interfacial transport, and particle-phase diffusion. Here we evaluate the controlling processes and the time scale to achieve gas-particle equilibrium as a function of the volatility of the condensing species, its surface accommodation coefficient, and its particle-phase diffusivity. For particles in the size range of typical atmospheric organic aerosols (∼50-500 nm), the time scale to establish gas-particle equilibrium is generally governed either by interfacial accommodation or particle-phase diffusion. The rate of approach to equilibrium varies, depending on whether the bulk vapor concentration is constant, typical of an open system, or decreasing as a result of condensation into the particles, typical of a closed system.
Cooper-pair-condensate fluctuations and plasmons in layered superconductors

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

Cote, R.; Griffin, A.

1993-10-01

Starting from a given attractive potential, we give a systematic analysis of the spin-singlet [ital s]-wave Cooper-pair-condensate fluctuations in a two-dimensional (2D) superconductor. These results are applied to a superlattice of superconducting sheets in which the 2D charge fluctuations are coupled via the Coulomb interaction. Our main interest is how the low-energy Anderson-Bogoliubov (AB) phonon mode in the pair-breaking gap [omega][lt]2[Delta] is modified by the Coulomb interaction. Our formal analysis is valid at arbitrary temperatures. It describes the weakly bound, large-Cooper-pair limit as well as the strongly bound, small-Cooper-pair limit and thus includes both the BCS and Bose-Einstein scenarios (asmore » discussed by Nozieres and Schmitt-Rink as well as Randeira [ital et] [ital al].). A comlete normal-mode analysis is given for a charged BCS superconductor, showing how the repulsive (Coulomb) interaction modifies the collective modes of a neutral superconductor. This complements the recent numerical study carried out by Fertig and Das Sarma. We show that the pair-response function shares the same spectrum as the charge-response function, given by the zero of the longitudinal dielectric function [epsilon]([bold q],[omega]). In 2D and layered superconductors, there is a low-frequency and high-frequency plasmon branch, separated by a relatively narrow particle-hole continuum at around 2[Delta]. The low-frequency ([omega][lt]2[Delta]) plasmon branch is a renormalized version of the AB phonon mode.« less
I. Excitonic Phase Diagram in Silicon: Evidence for Two Condensed Phases. I. Motion of Photoexcited Carriers in GALLIUM-ARSENIDE/ALUMINUM(X)GALLIUM(1-X)ARSENIDE Multiple Quantum Wells-Anomalous Confinement at High Densities.

NASA Astrophysics Data System (ADS)

Smith, Leigh Morris

This thesis describes work on the thermodynamics and transport properties of photoexcited carriers in bulk and two-dimensional semiconductors. Two major topics are addressed. I. Photoluminescence experiments of excitons in unstressed silicon are presented which indicate the existence of a new non-degenerate condensed phase of plasma. This new liquid has a density one-tenth that of the ground state electron-hole liquid and is observed both above and below the liquid-gas critical point (~24.5K). A new phase diagram of excitons in silicon is presented which includes these two condensed plasmas. Consistent with the Gibbs phase rule, a triple point at 18.5 K is inferred from the luminescence data as the only temperature where the exciton gas, condensed plasma (CP) and electron-hole liquid (EHL) coexist. The low density condensed plasma persists up to a second critical point at 45 +/- 5K, above which the photoexcited carriers are observed to continuously decay into a partially ionized excitonic gas. II. We have measured the in-plane motion of photoexcited carriers in semiconductor quantum wells with 5 μm spatial and 10 ps temporal resolution and have discovered several surprising results. The effective diffusivity of the carriers at densities below n = 2 times 10^{11}cm ^{-2} is found to depend upon excitation level, possibly indicating defect-limited diffusion or phonon-wind effects. Above this density the spatial profiles exhibit two distinct components with widely differing diffusivities. This remarkable behavior may be understood with consideration of the interactions of non-equilibrium phonons with the photoexcited carriers. We postulate that the slowly diffusing component represents carriers which are "thermally confined" to a phonon hot spot, while the rapidly moving component is driven by the flux of non-equilibrium phonons away from the excitation region.
Topology-driven phase transitions in the classical monomer-dimer-loop model.

PubMed

Li, Sazi; Li, Wei; Chen, Ziyu

2015-06-01

In this work, we investigate the classical loop models doped with monomers and dimers on a square lattice, whose partition function can be expressed as a tensor network (TN). In the thermodynamic limit, we use the boundary matrix product state technique to contract the partition function TN, and determine the thermodynamic properties with high accuracy. In this monomer-dimer-loop model, we find a second-order phase transition between a trivial monomer-condensation and a loop-condensation (LC) phase, which cannot be distinguished by any local order parameter, while nevertheless the two phases have distinct topological properties. In the LC phase, we find two degenerate dominating eigenvalues in the transfer-matrix spectrum, as well as a nonvanishing (nonlocal) string order parameter, both of which identify the topological ergodicity breaking in the LC phase and can serve as the order parameter for detecting the phase transitions.
Suppressing Ice Nucleation of Supercooled Condensate with Biphilic Topography

NASA Astrophysics Data System (ADS)

Hou, Youmin; Yu, Miao; Shang, Yuhe; Zhou, Peng; Song, Ruyuan; Xu, Xiaonan; Chen, Xuemei; Wang, Zuankai; Yao, Shuhuai

2018-02-01

Preventing or minimizing ice formation in supercooled water is of prominent importance in many infrastructures, transportation, and cooling systems. The overall phase change heat transfer on icephobic surfaces, in general, is intentionally sacrificed to suppress the nucleation of water and ice. However, in a condensation frosting process, inhibiting freezing without compromising the water condensation has been an unsolved challenge. Here we show that this conflict between anti-icing and efficient condensation cooling can be resolved by utilizing biphilic topography with patterned high-contrast wettability. By creating a varying interfacial thermal barrier underneath the supercooled condensate, the biphilic structures tune the nucleation rates of water and ice in the sequential condensation-to-freezing process. Our experimental and theoretical investigation of condensate freezing dynamics further unravels the correlation between the onset of droplet freezing and its characteristic radius, offering a new insight for controlling the multiphase transitions among vapor, water, and ice in supercooled conditions.
Suppressing Ice Nucleation of Supercooled Condensate with Biphilic Topography.

PubMed

Hou, Youmin; Yu, Miao; Shang, Yuhe; Zhou, Peng; Song, Ruyuan; Xu, Xiaonan; Chen, Xuemei; Wang, Zuankai; Yao, Shuhuai

2018-02-16

Preventing or minimizing ice formation in supercooled water is of prominent importance in many infrastructures, transportation, and cooling systems. The overall phase change heat transfer on icephobic surfaces, in general, is intentionally sacrificed to suppress the nucleation of water and ice. However, in a condensation frosting process, inhibiting freezing without compromising the water condensation has been an unsolved challenge. Here we show that this conflict between anti-icing and efficient condensation cooling can be resolved by utilizing biphilic topography with patterned high-contrast wettability. By creating a varying interfacial thermal barrier underneath the supercooled condensate, the biphilic structures tune the nucleation rates of water and ice in the sequential condensation-to-freezing process. Our experimental and theoretical investigation of condensate freezing dynamics further unravels the correlation between the onset of droplet freezing and its characteristic radius, offering a new insight for controlling the multiphase transitions among vapor, water, and ice in supercooled conditions.
Non-minimally coupled condensate cosmologies: a phase space analysis

NASA Astrophysics Data System (ADS)

Carloni, Sante; Vignolo, Stefano; Cianci, Roberto

2014-09-01

We present an analysis of the phase space of cosmological models based on a non-minimal coupling between the geometry and a fermionic condensate. We observe that the strong constraint coming from the Dirac equations allows a detailed design of the cosmology of these models, and at the same time guarantees an evolution towards a state indistinguishable from general relativistic cosmological models. In this light, we show in detail how the use of some specific potentials can naturally reproduce a phase of accelerated expansion. In particular, we find for the first time that an exponential potential is able to induce two de Sitter phases separated by a power law expansion, which could be an interesting model for the unification of an inflationary phase and a dark energy era.
Research program on fractured petroleum reservoirs. Task II - new phase formation and flow in porous media. Quarterly progress report, April 1, 1996--June 30, 1996

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

Fang, F.; Firoozabadi, A.

We have developed a phenomenological model for critical condensate saturation. This model reveals that critical condensate saturation is a function of surface tension and contact angle hysteresis. On the other hand, residual oil saturation does not have such a dependency. Consequently, the selection of fluids in laboratory measurements for gas condensate systems should be made with care.
Condensed-Phase Photochemical Processes in Titan's Aerosols and Surface: The Role of Longer Wavelength Photochemistry

NASA Technical Reports Server (NTRS)

Gudipati, Murthy S.; Jacovi, Ronen; Lignell, Antti; Couturier, Isabelle

2011-01-01

We will discuss photochemical properties of Titan's organic molecules in the condensed phase as solid aerosols or surface material, from small linear polyyenes (polyacetylenes and polycyanoacetylenes) such as C2H2, C4N2, HC5N, etc. In particular we will focus on photochemistry caused by longer wavelength UV-VIS photons (greater than 250 nm) photons that make it through Titan's atmosphere to the haze region (approximately 100 km) and on to the surface of Titan.
Vapordynamic thermosyphon - heat transfer two-phase device for wide applications

NASA Astrophysics Data System (ADS)

Vasiliev, Leonard; Vasiliev, Leonid; Zhuravlyov, Alexander; Shapovalov, Aleksander; Rodin, Aleksei

2015-12-01

Vapordynamic thermosyphon (VDT) is an efficient heat transfer device. The two-phase flow generation and dynamic interaction between the liquid slugs and vapor bubbles in the annular minichannel of the VDT condenser are the main features of such thermosyphon, which allowed to increase its thermodynamic efficiency. VDT can transfer heat in horizontal position over a long distance. The condenser is nearly isothermal with the length of tens of meters. The VDT evaporators may have different forms. Some practical applications of VDT are considered.
Heat Pipe with Axial Wick

NASA Technical Reports Server (NTRS)

Ambrose, Jay H. (Inventor); Holmes, Rolland (Inventor)

2016-01-01

A heat pipe has an evaporator portion, a condenser portion, and at least one flexible portion that is sealingly coupled between the evaporator portion and the condenser portion. The flexible portion has a flexible tube and a flexible separator plate held in place within the flexible tube so as to divide the flexible tube into a gas-phase passage and a liquid-phase artery. The separator plate and flexible tube are configured such that the flexible portion is flexible in a plane that is perpendicular to the separator plate.
Condensation of helium in aerogel and athermal dynamics of the random-field Ising model.

PubMed

Aubry, Geoffroy J; Bonnet, Fabien; Melich, Mathieu; Guyon, Laurent; Spathis, Panayotis; Despetis, Florence; Wolf, Pierre-Etienne

2014-08-22

High resolution measurements reveal that condensation isotherms of (4)He in high porosity silica aerogel become discontinuous below a critical temperature. We show that this behavior does not correspond to an equilibrium phase transition modified by the disorder induced by the aerogel structure, but to the disorder-driven critical point predicted for the athermal out-of-equilibrium dynamics of the random-field Ising model. Our results evidence the key role of nonequilibrium effects in the phase transitions of disordered systems.

Comparing the mechanism of water condensation and evaporation in glassy aerosol.

PubMed

Bones, David L; Reid, Jonathan P; Lienhard, Daniel M; Krieger, Ulrich K

2012-07-17

Atmospheric models generally assume that aerosol particles are in equilibrium with the surrounding gas phase. However, recent observations that secondary organic aerosols can exist in a glassy state have highlighted the need to more fully understand the kinetic limitations that may control water partitioning in ambient particles. Here, we explore the influence of slow water diffusion in the condensed aerosol phase on the rates of both condensation and evaporation, demonstrating that significant inhibition in mass transfer occurs for ultraviscous aerosol, not just for glassy aerosol. Using coarse mode (3-4 um radius) ternary sucrose/sodium chloride/aqueous droplets as a proxy for multicomponent ambient aerosol, we demonstrate that the timescale for particle equilibration correlates with bulk viscosity and can be ≫10(3) s. Extrapolation of these timescales to particle sizes in the accumulation mode (e.g., approximately 100 nm) by applying the Stokes-Einstein equation suggests that the kinetic limitations imposed on mass transfer of water by slow bulk phase diffusion must be more fully investigated for atmospheric aerosol. Measurements have been made on particles covering a range in dynamic viscosity from < 0.1 to > 10(13) Pa s. We also retrieve the radial inhomogeneities apparent in particle composition during condensation and evaporation and contrast the dynamics of slow dissolution of a viscous core into a labile shell during condensation with the slow percolation of water during evaporation through a more homogeneous viscous particle bulk.
Rp-cAMPS Prodrugs Reveal the cAMP Dependence of First-Phase Glucose-Stimulated Insulin Secretion

PubMed Central

Schwede, Frank; Chepurny, Oleg G.; Kaufholz, Melanie; Bertinetti, Daniela; Leech, Colin A.; Cabrera, Over; Zhu, Yingmin; Mei, Fang; Cheng, Xiaodong; Manning Fox, Jocelyn E.; MacDonald, Patrick E.; Genieser, Hans-G.; Herberg, Friedrich W.

2015-01-01

cAMP-elevating agents such as the incretin hormone glucagon-like peptide-1 potentiate glucose-stimulated insulin secretion (GSIS) from pancreatic β-cells. However, a debate has existed since the 1970s concerning whether or not cAMP signaling is essential for glucose alone to stimulate insulin secretion. Here, we report that the first-phase kinetic component of GSIS is cAMP-dependent, as revealed through the use of a novel highly membrane permeable para-acetoxybenzyl (pAB) ester prodrug that is a bioactivatable derivative of the cAMP antagonist adenosine-3′,5′-cyclic monophosphorothioate, Rp-isomer (Rp-cAMPS). In dynamic perifusion assays of human or rat islets, a step-wise increase of glucose concentration leads to biphasic insulin secretion, and under these conditions, 8-bromoadenosine-3′,5′-cyclic monophosphorothioate, Rp-isomer, 4-acetoxybenzyl ester (Rp-8-Br-cAMPS-pAB) inhibits first-phase GSIS by up to 80%. Surprisingly, second-phase GSIS is inhibited to a much smaller extent (≤20%). Using luciferase, fluorescence resonance energy transfer, and bioluminescence resonance energy transfer assays performed in living cells, we validate that Rp-8-Br-cAMPS-pAB does in fact block cAMP-dependent protein kinase activation. Novel effects of Rp-8-Br-cAMPS-pAB to block the activation of cAMP-regulated guanine nucleotide exchange factors (Epac1, Epac2) are also validated using genetically encoded Epac biosensors, and are independently confirmed in an in vitro Rap1 activation assay using Rp-cAMPS and Rp-8-Br-cAMPS. Thus, in addition to revealing the cAMP dependence of first-phase GSIS from human and rat islets, these findings establish a pAB-based chemistry for the synthesis of highly membrane permeable prodrug derivatives of Rp-cAMPS that act with micromolar or even nanomolar potency to inhibit cAMP signaling in living cells. PMID:26061564
Molybdenum-titanium phase diagram evaluated from ab initio calculations

NASA Astrophysics Data System (ADS)

Barzilai, Shmuel; Toher, Cormac; Curtarolo, Stefano; Levy, Ohad

2017-07-01

The design of next generation β -type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant applications was established for Mo-Ti alloys. However, the thermodynamic properties of this binary system are not well known and two conflicting descriptions of the β -phase stability have been presented in the literature. In this study, we use ab initio calculations to investigate the Mo-Ti phase diagram. These calculations predict that the β phase is stable over a wide concentration range, in qualitative agreement with one of the reported phase diagrams. In addition, they predict stoichiometric compounds, stable at temperatures below 300 ∘C , which have not yet been detected by experiments. The resulting solvus, which defines the transition to the β -phase solid solution, therefore occurs at lower temperatures and is more complex than previously anticipated.
Exploration of phase transition in ThS under pressure: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Mukherjee, D.; Joshi, K. D.; Kaushik, T. C.

2018-04-01

The ab-initio total energy calculations have been performed in thorium sulphide (ThS) to explore its high pressure phase stability. Our calculations predict a phase transformation from ambient rocksalt type structure (B1 phase) to a rhombohedral structure (R-3m phase) at ˜ 15 GPa and subsequently R-3m phase transforms to CsCl type structure (B2 phase) at ˜ 45 GPa. The first phase transition has been identified as second order type; whereas, the second transition is of first order type with volume discontinuity of 6.5%. The predicted high pressure R-3m phase is analogous to the experimentally observed hexagonal (distorted fcc) phase (Benedict et al., J. Less-Common Met., 1984) above 20 GPa. Further, using these calculations we have derived the equation of state which has been utilized to determine various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus at ambient conditions.
When is an INP not an INP?

NASA Astrophysics Data System (ADS)

Simpson, Emma; Connolly, Paul; McFiggans, Gordon

2016-04-01

Processes such as precipitation and radiation depend on the concentration and size of different hydrometeors within clouds therefore it is important to accurately predict them in weather and climate models. A large fraction of clouds present in our atmosphere are mixed phase; contain both liquid and ice particles. The number of drops and ice crystals present in mixed phase clouds strongly depends on the size distribution of aerosols. Cloud condensation nuclei (CCN), a subset of atmospheric aerosol particles, are required for liquid drops to form in the atmosphere. These particles are ubiquitous in the atmosphere. To nucleate ice particles in mixed phase clouds ice nucleating particles (INP) are required. These particles are rarer than CCN. Here we investigate the case where CCN and INPs are in direct competition with each other for water vapour within a cloud. Focusing on the immersion and condensation modes of freezing (where an INP must be immersed within a liquid drop before it can freeze) we show that the presence of CCN can suppress the formation of ice. CCN are more hydrophilic than IN and as such are better able to compete for water vapour than, typically insoluble, INPs. Therefore water is more likely to condense onto a CCN than INP, leaving the INP without enough condensed water on it to be able to freeze in the immersion or condensation mode. The magnitude of this suppression effect strongly depends on a currently unconstrained quantity. Here we refer to this quantity as the critical mass of condensed water required for freezing, Mwc. Mwc is the threshold amount of water that must be condensed onto a INP before it can freeze in the immersion or condensation mode. Using the detailed cloud parcel model, Aerosol-Cloud-Precipiation-Interaction Model (ACPIM), developed at the University of Manchester we show that if only a small amount of water is required for freezing there is little suppression effect and if a large amount of water is required there is a large suppression effect. In this poster possible ways to constrain Mwc are discussed as well as conditions where the suppression effect is likely to be greatest. Key Words: Clouds, aerosol, CCN, IN, modelling
A statistical mechanical model of economics

NASA Astrophysics Data System (ADS)

Lubbers, Nicholas Edward Williams

Statistical mechanics pursues low-dimensional descriptions of systems with a very large number of degrees of freedom. I explore this theme in two contexts. The main body of this dissertation explores and extends the Yard Sale Model (YSM) of economic transactions using a combination of simulations and theory. The YSM is a simple interacting model for wealth distributions which has the potential to explain the empirical observation of Pareto distributions of wealth. I develop the link between wealth condensation and the breakdown of ergodicity due to nonlinear diffusion effects which are analogous to the geometric random walk. Using this, I develop a deterministic effective theory of wealth transfer in the YSM that is useful for explaining many quantitative results. I introduce various forms of growth to the model, paying attention to the effect of growth on wealth condensation, inequality, and ergodicity. Arithmetic growth is found to partially break condensation, and geometric growth is found to completely break condensation. Further generalizations of geometric growth with growth in- equality show that the system is divided into two phases by a tipping point in the inequality parameter. The tipping point marks the line between systems which are ergodic and systems which exhibit wealth condensation. I explore generalizations of the YSM transaction scheme to arbitrary betting functions to develop notions of universality in YSM-like models. I find that wealth vi condensation is universal to a large class of models which can be divided into two phases. The first exhibits slow, power-law condensation dynamics, and the second exhibits fast, finite-time condensation dynamics. I find that the YSM, which exhibits exponential dynamics, is the critical, self-similar model which marks the dividing line between the two phases. The final chapter develops a low-dimensional approach to materials microstructure quantification. Modern materials design harnesses complex microstructure effects to develop high-performance materials, but general microstructure quantification is an unsolved problem. Motivated by statistical physics, I envision microstructure as a low-dimensional manifold, and construct this manifold by leveraging multiple machine learning approaches including transfer learning, dimensionality reduction, and computer vision breakthroughs with convolutional neural networks.
Dual-phase reactor plant with partitioned isolation condenser

DOEpatents

Hui, Marvin M.

1992-01-01

A nuclear energy plant housing a boiling-water reactor utilizes an isolation condenser in which a single chamber is partitioned into a distributor plenum and a collector plenum. Steam accumulates in the distributor plenum and is conveyed to the collector plenum through an annular manifold that includes tubes extending through a condenser pool. The tubes provide for a transfer of heat from the steam, forming a condensate. The chamber has a disk-shaped base, a cylindrical sidewall, and a semispherical top. This geometry results in a compact design that exhibits significant performance and cost advantages over prior designs.
Synchronization crossover of polariton condensates in weakly disordered lattices

NASA Astrophysics Data System (ADS)

Ohadi, H.; del Valle-Inclan Redondo, Y.; Ramsay, A. J.; Hatzopoulos, Z.; Liew, T. C. H.; Eastham, P. R.; Savvidis, P. G.; Baumberg, J. J.

2018-05-01

We demonstrate that the synchronization of a lattice of solid-state condensates when intersite tunneling is switched on depends strongly on the weak local disorder. This finding is vital for implementation of condensate arrays as computation devices. The condensates here are nonlinear bosonic fluids of exciton-polaritons trapped in a weakly disordered Bose-Hubbard potential, where the nearest-neighboring tunneling rate (Josephson coupling) can be dynamically tuned. The system can thus be tuned from a localized to a delocalized fluid as the number density or the Josephson coupling between nearest neighbors increases. The localized fluid is observed as a lattice of unsynchronized condensates emitting at different energies set by the disorder potential. In the delocalized phase, the condensates synchronize and long-range order appears, evidenced by narrowing of momentum and energy distributions, new diffraction peaks in momentum space, and spatial coherence between condensates. Our paper identifies similarities and differences of this nonequilibrium crossover to the traditional Bose-glass to superfluid transition in atomic condensates.
Condensed-Phase Nitric Acid in a Tropical Subvisible Cirrus Cloud

NASA Technical Reports Server (NTRS)

Popp, P. J.; Marcy, T. P.; Watts, O. A.; Gao, R. S.; Fahey, D. W.; Weinstock, E. M.; Smith, J. B.; Herman, R. L.; Tropy, R. F.; Webster, C. r.;

2007-01-01

In situ observations in a tropical subvisible cirrus cloud during the Costa Rica Aura Validation Experiment on 2 February 2006 show the presence of condensed-phase nitric acid. The cloud was observed near the tropopause at altitudes of 16.3-17.7 km in an extremely cold (183-191 K) and dry 5 ppm H2O) air mass. Relative humidities with respect to ice ranged from 150-250% throughout most of the cloud. Optical particle measurements indicate the presence of ice crystals as large as 90 microns in diameter. Condensed RN031H20 molar ratios observed in the cloud particles were 1-2 orders of magnitude greater than ratios observed previously in cirrus clouds at similar RN03 partial pressures. Nitric acid trihydrate saturation ratios were 10 or greater during much of the cloud encounter, indicating that RN03 may be present in the cloud particles as a stable condensate and not simply physically adsorbed on or trapped in the particles.

Coarsening dynamics in condensing zero-range processes and size-biased birth death chains

NASA Astrophysics Data System (ADS)

Jatuviriyapornchai, Watthanan; Grosskinsky, Stefan

2016-05-01

Zero-range processes with decreasing jump rates are well known to exhibit a condensation transition under certain conditions on the jump rates, and the dynamics of this transition continues to be a subject of current research interest. Starting from homogeneous initial conditions, the time evolution of the condensed phase exhibits an interesting coarsening phenomenon of mass transport between cluster sites characterized by a power law. We revisit the approach in Godrèche (2003 J. Phys. A: Math. Gen. 36 6313) to derive effective single site dynamics which form a nonlinear birth death chain describing the coarsening behavior. We extend these results to a larger class of parameter values, and introduce a size-biased version of the single site process, which provides an effective tool to analyze the dynamics of the condensed phase without finite size effects and is the main novelty of this paper. Our results are based on a few heuristic assumptions and exact computations, and are corroborated by detailed simulation data.
Composite particle theory of three-dimensional gapped fermionic phases: Fractional topological insulators and charge-loop excitation symmetry

NASA Astrophysics Data System (ADS)

Ye, Peng; Hughes, Taylor L.; Maciejko, Joseph; Fradkin, Eduardo

2016-09-01

Topological phases of matter are usually realized in deconfined phases of gauge theories. In this context, confined phases with strongly fluctuating gauge fields seem to be irrelevant to the physics of topological phases. For example, the low-energy theory of the two-dimensional (2D) toric code model (i.e., the deconfined phase of Z2 gauge theory) is a U(1 )×U(1 ) Chern-Simons theory in which gauge charges (i.e., e and m particles) are deconfined and the gauge fields are gapped, while the confined phase is topologically trivial. In this paper, we point out a route to constructing exotic three-dimensional (3D) gapped fermionic phases in a confining phase of a gauge theory. Starting from a parton construction with strongly fluctuating compact U(1 )×U(1 ) gauge fields, we construct gapped phases of interacting fermions by condensing two linearly independent bosonic composite particles consisting of partons and U(1 )×U(1 ) magnetic monopoles. This can be regarded as a 3D generalization of the 2D Bais-Slingerland condensation mechanism. Charge fractionalization results from a Debye-Hückel-type screening cloud formed by the condensed composite particles. Within our general framework, we explore two aspects of symmetry-enriched 3D Abelian topological phases. First, we construct a new fermionic state of matter with time-reversal symmetry and Θ ≠π , the fractional topological insulator. Second, we generalize the notion of anyonic symmetry of 2D Abelian topological phases to the charge-loop excitation symmetry (Charles ) of 3D Abelian topological phases. We show that line twist defects, which realize Charles transformations, exhibit non-Abelian fusion properties.
Development of Flow Boiling and Condensation Experiment on the International Space Station- Normal and Low Gravity Flow Boiling Experiment Development and Test Results

NASA Technical Reports Server (NTRS)

Nahra, Henry K.; Hall, Nancy R.; Hasan, Mohammad M.; Wagner, James D.; May, Rochelle L.; Mackey, Jeffrey R.; Kolacz, John S.; Butcher, Robert L.; Frankenfield, Bruce J.; Mudawar, Issam;

2013-01-01

Flow boiling and condensation have been identified as two key mechanisms for heat transport that are vital for achieving weight and volume reduction as well as performance enhancement in future space systems. Since inertia driven flows are demanding on power usage, lower flows are desirable. However, in microgravity, lower flows are dominated by forces other than inertia (like the capillary force). It is of paramount interest to investigate limits of low flows beyond which the flow is inertial enough to be gravity independent. One of the objectives of the Flow Boiling and Condensation Flight Experiment sets to investigate these limits for flow boiling and condensation. A two-phase flow loop consisting of a Flow Boiling Module and two Condensation Modules has been developed to experimentally study flow boiling condensation heat transfer in the reduced gravity environment provided by the reduced gravity platform. This effort supports the development of a flow boiling and condensation facility for the International Space Station (ISS). The closed loop test facility is designed to deliver the test fluid, FC-72 to the inlet of any one of the test modules at specified thermodynamic and flow conditions. The zero-g-aircraft tests will provide subcooled and saturated flow boiling critical heat flux and flow condensation heat transfer data over wide range of flow velocities. Additionally, these tests will verify the performance of all gravity sensitive components, such as evaporator, condenser and accumulator associated with the two-phase flow loop. We will present in this paper the breadboard development and testing results which consist of detailed performance evaluation of the heater and condenser combination in reduced and normal gravity. We will also present the design of the reduced gravity aircraft rack and the results of the ground flow boiling heat transfer testing performed with the Flow Boiling Module that is designed to investigate flow boiling heat transfer and Critical Heat Flux (CHF) phenomena.

Pore-scale mechanisms of gas flow in tight sand reservoirs

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

Silin, D.; Kneafsey, T.J.; Ajo-Franklin, J.B.

2010-11-30

Tight gas sands are unconventional hydrocarbon energy resource storing large volume of natural gas. Microscopy and 3D imaging of reservoir samples at different scales and resolutions provide insights into the coaredo not significantly smaller in size than conventional sandstones, the extremely dense grain packing makes the pore space tortuous, and the porosity is small. In some cases the inter-granular void space is presented by micron-scale slits, whose geometry requires imaging at submicron resolutions. Maximal Inscribed Spheres computations simulate different scenarios of capillary-equilibrium two-phase fluid displacement. For tight sands, the simulations predict an unusually low wetting fluid saturation threshold, at whichmore » the non-wetting phase becomes disconnected. Flow simulations in combination with Maximal Inscribed Spheres computations evaluate relative permeability curves. The computations show that at the threshold saturation, when the nonwetting fluid becomes disconnected, the flow of both fluids is practically blocked. The nonwetting phase is immobile due to the disconnectedness, while the permeability to the wetting phase remains essentially equal to zero due to the pore space geometry. This observation explains the Permeability Jail, which was defined earlier by others. The gas is trapped by capillarity, and the brine is immobile due to the dynamic effects. At the same time, in drainage, simulations predict that the mobility of at least one of the fluids is greater than zero at all saturations. A pore-scale model of gas condensate dropout predicts the rate to be proportional to the scalar product of the fluid velocity and pressure gradient. The narrowest constriction in the flow path is subject to the highest rate of condensation. The pore-scale model naturally upscales to the Panfilov's Darcy-scale model, which implies that the condensate dropout rate is proportional to the pressure gradient squared. Pressure gradient is the greatest near the matrix-fracture interface. The distinctive two-phase flow properties of tight sand imply that a small amount of gas condensate can seriously affect the recovery rate by blocking gas flow. Dry gas injection, pressure maintenance, or heating can help to preserve the mobility of gas phase. A small amount of water can increase the mobility of gas condensate.« less
Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus.

PubMed

Yoshimura, Masato; Chen, Nai Chi; Guan, Hong Hsiang; Chuankhayan, Phimonphan; Lin, Chien Chih; Nakagawa, Atsushi; Chen, Chun Jung

2016-07-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures.
A neutron diffraction study of the magnetic phases of CsCuCl3 for in-plane fields up to 17 T

NASA Astrophysics Data System (ADS)

Stüßer, N.; Schotte, U.; Hoser, A.; Meschke, M.; Meißner, M.; Wosnitza, J.

2002-05-01

Neutron diffraction investigations have been performed to study the magnetization process of CsCuCl3 with the magnetic field aligned within the ab-plane. In zero field the stacked, triangular-lattice antiferromagnet (TLA) CsCuCl3 has a helical structure incommensurate in the chain direction normal to the ab-plane. The magnetic phase diagram was investigated from 2 K up to TN in fields up to 17 T. The phase line for the expected incommensurate-commensurate (IC-C) phase transition could be determined throughout the whole phase diagram. At low temperature the IC-C transition is roughly at half the saturation field HS. The neutron diffraction patterns were found to be well described by a sinusoidally modulated spiral in fields up to HS/3. The initial increase of the scattering intensity in rising field indicates a continuous reduction of the spin frustration on the triangular lattice. Between HS/3 and HS/2 a new phase occurs where the spiral vector has a plateau in its field dependence. Close to the IC-C transition a growing asymmetry of magnetic satellite-peak intensities indicates domain effects which are related to the lifting of the chiral degeneracy in the ab-plane in rising field. The phase diagram obtained has some similarities with those calculated for stacked TLAs by considering the effects of quantum and thermal fluctuations.
MATRIX-VBS Condensing Organic Aerosols in an Aerosol Microphysics Model

NASA Technical Reports Server (NTRS)

Gao, Chloe Y.; Tsigaridis, Konstas; Bauer, Susanne E.

2015-01-01

The condensation of organic aerosols is represented in a newly developed box-model scheme, where its effect on the growth and composition of particles are examined. We implemented the volatility-basis set (VBS) framework into the aerosol mixing state resolving microphysical scheme Multiconfiguration Aerosol TRacker of mIXing state (MATRIX). This new scheme is unique and advances the representation of organic aerosols in models in that, contrary to the traditional treatment of organic aerosols as non-volatile in most climate models and in the original version of MATRIX, this new scheme treats them as semi-volatile. Such treatment is important because low-volatility organics contribute significantly to the growth of particles. The new scheme includes several classes of semi-volatile organic compounds from the VBS framework that can partition among aerosol populations in MATRIX, thus representing the growth of particles via condensation of low volatility organic vapors. Results from test cases representing Mexico City and a Finish forrest condistions show good representation of the time evolutions of concentration for VBS species in the gas phase and in the condensed particulate phase. Emitted semi-volatile primary organic aerosols evaporate almost completely in the high volatile range, and they condense more efficiently in the low volatility range.
Maintenance of order in a moving strong condensate

NASA Astrophysics Data System (ADS)

Whitehouse, Justin; Costa, André; Blythe, Richard A.; Evans, Martin R.

2014-11-01

We investigate the conditions under which a moving condensate may exist in a driven mass transport system. Our paradigm is a minimal mass transport model in which n - 1 particles move simultaneously from a site containing n > 1 particles to the neighbouring site in a preferred direction. In the spirit of a zero-range process the rate u(n) of this move depends only on the occupation of the departure site. We study a hopping rate u(n) = 1 + b/nα numerically and find a moving strong condensate phase for b > bc(α) for all α > 0. This phase is characterised by a condensate that moves through the system and comprises a fraction of the system's mass that tends to unity. The mass lost by the condensate as it moves is constantly replenished from the trailing tail of low occupancy sites that collectively comprise a vanishing fraction of the mass. We formulate an approximate analytical treatment of the model that allows a reasonable estimate of bc(α) to be obtained. We show numerically (for α = 1) that the transition is of mixed order, exhibiting a discontinuity in the order parameter as well as a diverging length scale as b\\searrow bc .
Volatile element chemistry in the solar nebula - Na, K, F, Cl, Br, and P

NASA Technical Reports Server (NTRS)

Fegley, B., Jr.; Lewis, J. S.

1980-01-01

The results of the most extensive set to date of thermodynamic calculations on the equilibrium chemistry of several hundred compounds of the elements Na, K, F, Cl, Br, and P in a solar composition system are reported. Two extreme models of accretion are investigated. In one extreme complete chemical equilibrium between condensates and gases is maintained because the time scale for accretion is long compared to the time scale for cooling or dissipation of the nebula. Condensates formed in this homogeneous accretion model include several phases such as whitlockite, alkali feldspars, and apatite minerals which are found in chondrites. In the other extreme complete isolation of newly formed condensates from prior condensates and gases occurs due to a time scale for accretion that is short relative to the time required for nebular cooling or dissipation. The condensates produced in this heterogeneous accretion model include alkali sulfides, ammonium halides, and ammonium phosphates. None of these phases are found in chondrites. Available observations of the Na, K, F, Cl, Br, and P elemental abundances in the terrestrial planets are found to be compatible with the predictions of the homogeneous accretion model.
Refractory metal particles in refractory inclusions in the Allende meteorite

NASA Technical Reports Server (NTRS)

Fuchs, L. H.; Blander, M.

1980-01-01

SEM and X-ray analysis were used to study refractory metal particles in five calcium-aluminum-rich inclusions in the Allende meteorite, and a complex variety of compositions and large departures from equilibrium were found. It is suggested that these particles could have been primordial condensates which were isolated from the nebula and from each other at different times by cocondensing oxides. Selective diffusion and/or oxidation of the more oxidizable metals (Mo, W, Fe, and Ni), phase segregations into different alloy phases (fcc, bcc, hcp, and, possibly, ordered phases), and the formation of metastable condensates could have been involved in the genesis of these materials
Competing role of interactions in synchronisation of exciton-polariton condensates

NASA Astrophysics Data System (ADS)

Khan, Saeed A.; Türeci, Hakan E.

2017-10-01

We present a theoretical study of synchronisation dynamics of incoherently pumped exciton-polariton condensates in coupled polariton traps. Our analysis is based on a coupled-mode theory for the generalised Gross-Pitaevskii equation, which employs an expansion in non-Hermitian, pump-dependent modes appropriate for the pumped geometry. We find that polariton-polariton and reservoir-polariton interactions play competing roles and lead to qualitatively different synchronised phases of the coupled polariton modes as pumping power is increased. Crucially, these interactions can also act against each other to hinder synchronisation. We map out a phase diagram and discuss the general characteristics of these phases using a generalised Adler equation.

Detuning-Controlled Internal Oscillations in an Exciton-Polariton Condensate

NASA Astrophysics Data System (ADS)

Voronova, N. S.; Elistratov, A. A.; Lozovik, Yu. E.

2015-10-01

We theoretically analyze exciton-photon oscillatory dynamics within a homogenous polariton gas in the presence of energy detuning between the cavity and quantum well modes. Whereas pure Rabi oscillations consist of the particle exchange between the photon and exciton states in the polariton system without any oscillations of the phases of the two subcondensates, we demonstrate that any nonzero detuning results in oscillations of the relative phase of the photon and exciton macroscopic wave functions. Different initial conditions reveal a variety of behaviors of the relative phase between the two condensates, and a crossover from Rabi-like to Josephson-like oscillations is predicted.
Children with Invasive Staphylococcus aureus Disease Exhibit a Potently Neutralizing Antibody Response to the Cytotoxin LukAB

PubMed Central

DuMont, Ashley L.; James, David B. A; Yoong, Pauline; Saville, Benjamin R.; Soper, Nicole; Torres, Victor J.; Creech, C. Buddy

2014-01-01

Despite the importance of Staphylococcus aureus as a common invasive bacterial pathogen, the humoral response to infection remains inadequately defined, particularly in children. The purpose of this study was to assess the humoral response to extracellular staphylococcal virulence factors, including the bicomponent leukotoxins, which are critical for the cytotoxicity of S. aureus toward human neutrophils. Children with culture-proven S. aureus infection were prospectively enrolled and stratified by disease type. Fifty-three children were enrolled in the study, of which 90% had invasive disease. Serum samples were obtained during the acute (within 48 h) and convalescent (4 to 6 weeks postinfection) phases, at which point both IgG titers against S. aureus exotoxins were determined, and the functionality of the generated antibodies was evaluated. Molecular characterization of clinical isolates was also performed. We observed a marked rise in antibody titer from acute-phase to convalescent-phase sera for LukAB, the most recently described S. aureus bicomponent leukotoxin. LukAB production by the isolates was strongly correlated with cytotoxicity in vitro, and sera containing anti-LukAB antibodies potently neutralized cytotoxicity. Antibodies to S. aureus antigens were detectable in healthy pediatric controls but at much lower titers than in sera from infected subjects. The discovery of a high-titer, neutralizing antibody response to LukAB during invasive infections suggests that this toxin is produced in vivo and that it elicits a functional humoral response. PMID:24379282
The use of native cation-exchange chromatography to study aggregation and phase separation of monoclonal antibodies

PubMed Central

Chen, Shuang; Lau, Hollis; Brodsky, Yan; Kleemann, Gerd R; Latypov, Ramil F

2010-01-01

This study introduces a novel analytical approach for studying aggregation and phase separation of monoclonal antibodies (mAbs). The approach is based on using analytical scale cation-exchange chromatography (CEX) for measuring the loss of soluble monomer in the case of individual and mixed protein solutions. Native CEX outperforms traditional size-exclusion chromatography in separating complex protein mixtures, offering an easy way to assess mAb aggregation propensity. Different IgG1 and IgG2 molecules were tested individually and in mixtures consisting of up to four protein molecules. Antibody aggregation was induced by four different stress factors: high temperature, low pH, addition of fatty acids, and rigorous agitation. The extent of aggregation was determined from the amount of monomeric protein remaining in solution after stress. Consequently, it was possible to address the role of specific mAb regions in antibody aggregation by co-incubating Fab and Fc fragments with their respective full-length molecules. Our results revealed that the relative contribution of Fab and Fc regions in mAb aggregation is strongly dependent on pH and the stress factor applied. In addition, the CEX-based approach was used to study reversible protein precipitation due to phase separation, which demonstrated its use for a broader range of protein–protein association phenomena. In all cases, the role of Fab and Fc was clearly dissected, providing important information for engineering more stable mAb-based therapeutics. PMID:20512972
[In vitro hepatic targeting tendency of galactosyl-anti CD3 McAb-TILS].

PubMed

Jiang, P; He, S; Zhang, C

1999-03-01

This study was undertaken to enhance the hepatic targeting tendency of tumor infiltrating lymphocytes (TILs) and hence to lower the recurrence rate of primary liver cancer after hepatectomy. Galactosyl-anti CD3McAb-TILs were prepared and then were incubated together with hepatocytes. Their interaction through asialoglycoprotein receptor-mediated mechanism was observed under the inverted phase contrast microscope. The carbohydrate density of galactosyl-anti CD3McAb and the combining rate of galactosyl-anti CD3McAb with TILs were measured. The results revealed that galactosyl-anti CD3 McAb-TIL obviously were adhered to hepatocytes. The carbohydrate density of galactosyl-anti CD3McAb was 62.18, and the combining rate of galactosyl-anti CD3McAb with TILs was 97.9%. The results suggested that in vitro hepatic targeting tendency of galactosyl-anti CD3McAb-TILs was satisfactory, and that the carbohydrate density of 62.18 and the combining rate of 97.9% ensured the effective use of TILs.
Statistical properties and condensate fluctuation of attractive Bose gas with finite number of particles

NASA Astrophysics Data System (ADS)

Bera, Sangita; Lekala, Mantile Leslie; Chakrabarti, Barnali; Bhattacharyya, Satadal; Rampho, Gaotsiwe Joel

2017-09-01

'We study the condensate fluctuation and several statistics of weakly interacting attractive Bose gas of 7 Li atoms in harmonic trap. Using exact recursion relation we calculate canonical ensemble partition function and study the thermal evolution of the condensate. As 7 Li condensate is associated with collapse, the number of condensate atom is truly finite and it facilitates to study the condensate in mesoscopic region. Being highly correlated, we utilize the two-body correlated basis function to get the many-body effective potential which is further used to calculate the energy levels. Taking van der Waals interaction as interatomic interaction we calculate several quantities like condensate fraction N, root-mean-square fluctuation δn0 and different orders of central moments. We observe the effect of finite size on the calculation of condensate fluctuations and the effect of attractive interaction over the noninteracting limit. We observe the depletion of the condensate with increase in temperature. The calculated moments nicely exhibit the mesoscopic effect. The sharp fall in the root-mean-square fluctuation near the critical point signifies the possibility of phase transition.
Experiments of Transient Condensation Heat Transfer on the Heat Flux Senor

NASA Astrophysics Data System (ADS)

Wang, Xuwen; Liu, Qiusheng; Zhu, Zhiqiang; Chen, Xue

2015-09-01

The influence of transient heat transfer in different condensation condition was investigated experimentally in the present paper. Getting condensation heat and mass transfer regularity and characteristics in space can provide theoretical basis for thermodynamic device such as heat pipes, loop heat pipes and capillary pumped loops as well as other fluid management engineering designing. In order to study the condensation process in space, an experimental study has been carried out on the ground for space experiment. The results show that transit heat transfer coefficient of film condensation is related to the condensation film width, the flow condition near the two phase interface and the pressure of the vapor and non-condensable gas in chamber. On the ground, the condensation heat flux on vertical surface is higher than it on horizontal surface. The transit heat flux of film condensation is affected by the temperature of superheated vapor, the temperature of condensation surface and non-condensable gas pressure. Condensation heat flux with vapor forced convection is many times more than it with natural convection. All of heat flux for both vapor forced convection and natural convection condensation in limited chamber declines dramatically over time. The present experiment is preliminary work for our future space experiments of the condensation and heat transfer process onboard the Chinese Spacecraft "TZ-1" to be launched in 2016.
Quantum fluctuations and gapped Goldstone modes in spinor Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Beekman, Aron

2015-03-01

The classical Heisenberg ferromagnet is an exact eigenstate of the quantum Hamiltonian and therefore has no quantum fluctuations. Furthermore it has a reduced number of Goldstone modes, an order parameter that is itself a symmetry generator, is a highest-weight state for the spin algebra, and has no tower of states of vanishing energy. We derive the connection between all these properties and provide general criteria for their presence in other spontaneously-broken symmetry states. The phletora of groundstates in spinor Bose-Einstein condensates is an ideal testing ground for these predictions. In particular the phases with non-maximal polarization (e.g. the F-phase in spin-3 condensates) have an additional gapped mode that is a partner to the quadratically dispersing Goldstone mode, as compared to the maximally polarized, ferromagnetic phase. Furthermore there is a fundamental limit to the coherence time of superpositions in the non-maximally polarized state, which should manifest itself for small-size systems.
Enhanced Hydrothermal Stability and Catalytic Activity of La x Zr y O z Mixed Oxides for the Ketonization of Acetic Acid in the Aqueous Condensed Phase

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

Lopez-Ruiz, Juan A.; Cooper, Alan R.; Li, Guosheng

Common ketonization catalysts such as ZrO2, CeO2, CexZryOz, and TiO2-based catalysts have been reported to lose surface area, undergo phase-transformation, and lose catalytic activity when utilized in the condensed aqueous phase. In this work, we synthesized and tested a series of LaxZryOz mixed metal oxides with different La:Zr atomic ratios with the goal of enhancing the catalytic activity and stability for the ketonization of acetic acid in condensed aqueous media at 568 K. We synthesized a hydrothermally stable LaxZryOz mixed-metal oxide catalyst with enhanced ketonization activities 360 and 40 times more active than La2O3 and ZrO2, respectively. Catalyst characterization techniquesmore » suggest that the formation of a hydrothermally stable catalyst which is isomorphic with tetragonal-ZrO2 under hydrothermal reaction conditions.« less
Coherent inflationary dynamics for Bose-Einstein condensates crossing a quantum critical point

NASA Astrophysics Data System (ADS)

Feng, Lei; Clark, Logan W.; Gaj, Anita; Chin, Cheng

2018-03-01

Quantum phase transitions, transitions between many-body ground states, are of extensive interest in research ranging from condensed-matter physics to cosmology1-4. Key features of the phase transitions include a stage with rapidly growing new order, called inflation in cosmology5, followed by the formation of topological defects6-8. How inflation is initiated and evolves into topological defects remains a hot topic of debate. Ultracold atomic gas offers a pristine and tunable platform to investigate quantum critical dynamics9-21. We report the observation of coherent inflationary dynamics across a quantum critical point in driven Bose-Einstein condensates. The inflation manifests in the exponential growth of density waves and populations in well-resolved momentum states. After the inflation stage, extended coherent dynamics is evident in both real and momentum space. We present an intuitive description of the quantum critical dynamics in our system and demonstrate the essential role of phase fluctuations in the formation of topological defects.
An efficient way of high-contrast, quasi-3D cellular imaging: off-axis illumination.

PubMed

Hostounský, Zdenĕk; Pelc, Radek

2006-07-31

An imaging system enabling a convenient visualisation of cells and other small objects is presented. It represents an adaptation of the optical microscope condenser, accommodating a built-in edge (relief) diaphragm brought close to the condenser iris diaphragm and enabling high-contrast pseudo-relief (quasi-3D) imaging. The device broadens the family of available apparatus based on the off-axis (or anaxial, asymmetric, inclined, oblique, schlieren-type, sideband) illumination. The simplicity of the design makes the condenser a user-friendly, dedicated device delivering high-contrast quasi-3D images of phase objects. Those are nearly invisible under the ordinary (axial) illumination. The phase contrast microscopy commonly used in visualisation of phase objects does not deliver the quasi-3D effect and introduces a disturbing 'halo' effect around the edges. The performance of the device presented here is demonstrated on living cells and tissue replicas. High-contrast quasi-3D images of cell-free preparations of biological origin (paper fibres and microcrystals) are shown as well.
Revisiting kinetic boundary conditions at the surface of fuel droplet hydrocarbons: An atomistic computational fluid dynamics simulation

PubMed Central

Nasiri, Rasoul

2016-01-01

The role of boundary conditions at the interface for both Boltzmann equation and the set of Navier-Stokes equations have been suggested to be important for studying of multiphase flows such as evaporation/condensation process which doesn’t always obey the equilibrium conditions. Here we present aspects of transition-state theory (TST) alongside with kinetic gas theory (KGT) relevant to the study of quasi-equilibrium interfacial phenomena and the equilibrium gas phase processes, respectively. A two-state mathematical model for long-chain hydrocarbons which have multi-structural specifications is introduced to clarify how kinetics and thermodynamics affect evaporation/condensation process at the surface of fuel droplet, liquid and gas phases and then show how experimental observations for a number of n-alkane may be reproduced using a hybrid framework TST and KGT with physically reasonable parameters controlling the interface, gas and liquid phases. The importance of internal activation dynamics at the surface of n-alkane droplets is established during the evaporation/condensation process. PMID:27215897
Can Bose condensation of alpha particles be observed in heavy ion collisions?

NASA Technical Reports Server (NTRS)

Tripathi, Ram K.; Townsend, Lawrence W.

1993-01-01

Using a fully self-consistent quantum statistical model, we demonstrate the possibility of Bose condensation of alpha particles with a concomitant phase transition in heavy ion collisions. Suggestions for the experimental observation of the signature of the onset of this phenomenon are made.
No-go theorem for boson condensation in topologically ordered quantum liquids

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

Neupert, Titus; He, Huan; Keyserlingk, Curt von

Certain phase transitions between topological quantum field theories (TQFTs) are driven by the condensation of bosonic anyons. However, as bosons in a TQFT are themselves nontrivial collective excitations, there can be topological obstructions that prevent them from condensing. Here we formulate such an obstruction in the form of a no-go theorem. We use it to show that no condensation is possible in SO(3) k TQFTs with odd k. We further show that a 'layered' theory obtained by tensoring SO(3) k TQFT with itself any integer number of times does not admit condensation transitions either. Furthermore, this includes (as the casemore » k = 3) the noncondensability of any number of layers of the Fibonacci TQFT.« less
No-go theorem for boson condensation in topologically ordered quantum liquids

DOE PAGES

Neupert, Titus; He, Huan; Keyserlingk, Curt von; ...

2016-12-07

Certain phase transitions between topological quantum field theories (TQFTs) are driven by the condensation of bosonic anyons. However, as bosons in a TQFT are themselves nontrivial collective excitations, there can be topological obstructions that prevent them from condensing. Here we formulate such an obstruction in the form of a no-go theorem. We use it to show that no condensation is possible in SO(3) k TQFTs with odd k. We further show that a 'layered' theory obtained by tensoring SO(3) k TQFT with itself any integer number of times does not admit condensation transitions either. Furthermore, this includes (as the casemore » k = 3) the noncondensability of any number of layers of the Fibonacci TQFT.« less
Deepak Condenser Model (DeCoM)

NASA Technical Reports Server (NTRS)

Patel, Deepak

2013-01-01

Development of the DeCoM comes from the requirement of analyzing the performance of a condenser. A component of a loop heat pipe (LHP), the condenser, is interfaced with the radiator in order to reject heat. DeCoM simulates the condenser, with certain input parameters. Systems Improved Numerical Differencing Analyzer (SINDA), a thermal analysis software, calculates the adjoining component temperatures, based on the DeCoM parameters and interface temperatures to the radiator. Application of DeCoM is (at the time of this reporting) restricted to small-scale analysis, without the need for in-depth LHP component integrations. To efficiently develop a model to simulate the LHP condenser, DeCoM was developed to meet this purpose with least complexity. DeCoM is a single-condenser, single-pass simulator for analyzing its behavior. The analysis is done based on the interactions between condenser fluid, the wall, and the interface between the wall and the radiator. DeCoM is based on conservation of energy, two-phase equations, and flow equations. For two-phase, the Lockhart- Martinelli correlation has been used in order to calculate the convection value between fluid and wall. Software such as SINDA (for thermal analysis analysis) and Thermal Desktop (for modeling) are required. DeCoM also includes the ability to implement a condenser into a thermal model with the capability of understanding the code process and being edited to user-specific needs. DeCoM requires no license, and is an open-source code. Advantages to DeCoM include time dependency, reliability, and the ability for the user to view the code process and edit to their needs.
Shape-designed single-polymer micelles: a proof-of-concept simulation

NASA Astrophysics Data System (ADS)

Moths, Brian; Witten, Thomas A.

Much effort has been directed towards self-assembling nanostructures. Strong, local interactions between specific building blocks often determine these structures (e.g., globular proteins). We seek to produce designed structures that are instead determined by collective effects of weak interactions (e.g., surfactant self-assembly). Such structures may reversibly change conformation or disassemble in response to changing solvent conditions, and, being soft, have potential to adapt to fluctuating or unknown application-imposed shape requirements. Concretely, we aim to realize such a structure in the form of a single polymer micelle--an amphiphilic polymer exhibiting a condensed, phase-segregated conformation when immersed in solvent. Connecting all amphiphiles into a single chain provides geometric constraints controlling the surface curvature profile, thus dictating a non-trivial shape. We present 2D Monte Carlo simulation results demonstrating the feasibility of such soft, shape-designed micelles. Preliminary results demonstrate a stable concave ``dimple'' in a micelle composed of a single A-B multiblock linear copolymer. We discuss both current limitations on shape robustness and effects of block asymmetry, block molecular weights and overall chain length on micelle shape. This work was supported in part by the National Science Foundation's MRSEC Program under Award Number DMR-1420709.
Linking molecular level chemistry to macroscopic combustion behavior for nano-energetic materials with halogen containing oxides.

PubMed

Farley, Cory W; Pantoya, Michelle L; Losada, Martin; Chaudhuri, Santanu

2013-08-21

Coupling molecular scale reaction kinetics with macroscopic combustion behavior is critical to understanding the influences of intermediate chemistry on energy propagation, yet bridging this multi-scale gap is challenging. This study integrates ab initio quantum chemical calculations and condensed phase density functional theory to elucidate factors contributing to experimentally measured high flame speeds (i.e., >900 m∕s) associated with halogen based energetic composites, such as aluminum (Al) and iodine pentoxide (I2O5). Experiments show a direct correlation between apparent activation energy and flame speed suggesting that flame speed is directly influenced by chemical kinetics. Toward this end, the first principle simulations resolve key exothermic surface and intermediate chemistries contributing toward the kinetics that promote high flame speeds. Linking molecular level exothermicity to macroscopic experimental investigations provides insight into the unique role of the alumina oxide shell passivating aluminum particles. In the case of Al reacting with I2O5, the alumina shell promotes exothermic surface chemistries that reduce activation energy and increase flame speed. This finding is in contrast to Al reaction with metal oxides that show the alumina shell does not participate exothermically in the reaction.
Multi-shock experiments on a TATB-based composition

NASA Astrophysics Data System (ADS)

Sorin, Remy

2017-06-01

Temperature based models for condensed explosive need an unreacted equation of state (EOS) that allows a realistic estimation of the temperature for a shock compression driven at detonation velocity. To feed the detonation models, we aim at exploring the high pressure shock Hugoniot of unreacted TATB composition up to 30 GPa with both hydrodynamic and temperature measurements. We performed on the gas gun facility ARES, multi-shock experiments where the first shock is designed to desensitize the explosive and inhibit the reactivity of the composition. The hydrodynamic behavior was measured via the velocity of a TATB/LiF interface with PDV probes. We attempted to measure the temperature of the shocked material via surface emissivity with a pyrometer calibrated to the expected low temperature range. Based on single shock experiments and on ab-initio calculation, we built a complete EOS for the unreacted phase of the TATB explosive. The hydrodynamic data are in good agreement with our unreacted EOS. Despite the record of multi-stage emissivity signals, the temperature measurements were difficult to interpret dur to high-luminisity phenomena pertubation. In collaboration with: Nicolas Desbiens, Vincent Dubois and Fabrice Gillot, CEA DAM DIF.
CALUTRON

DOEpatents

Lawrence, E.O.; Brobeck, W.M.

1959-04-14

ABS>An ion source is described for a calutron especially designed to improve the uniformity of charge vapor flow when the vapor encounters the arc. The inventive feature of the source consists of a specific source block construction wherein heater means prevents condensation from taking place within the block, and a separate vapor generator is supported on the wall of the block by a hollow thimble. The thimble communicates with a bore cavity in the block and the vapor flows therethrough into the cavity and uniformly out a slot along the length of the cavity where the arc discharge is located.
On the semiclassical treatment of hot nuclear systems

NASA Astrophysics Data System (ADS)

Bartel, J.; Brack, M.; Guet, C.; Håkansson, H.-B.

1984-05-01

We discuss two different semiclassical approaches for calculating properties of hot nuclei and compare them to Hartree-Fock calculations using the same effective interaction. Good agreement is found for the entropy and the root-mean square radii as functions of the excitation energy. For a realistic Skyrme force we evaluate the temperature dependence of the free surface, curvature and constant energy coefficients of the liquid drop model, considering a plane interface of condensed symmetric nuclear matter in thermodynamical equilibrium with a nucleon gas. Present address: ASEA-PFBC AB, S-61220 Finspong, Sweden.

Phase-space methods for the spin dynamics in condensed matter systems

PubMed Central

Hurst, Jérôme; Manfredi, Giovanni

2017-01-01

Using the phase-space formulation of quantum mechanics, we derive a four-component Wigner equation for a system composed of spin- fermions (typically, electrons) including the Zeeman effect and the spin–orbit coupling. This Wigner equation is coupled to the appropriate Maxwell equations to form a self-consistent mean-field model. A set of semiclassical Vlasov equations with spin effects is obtained by expanding the full quantum model to first order in the Planck constant. The corresponding hydrodynamic equations are derived by taking velocity moments of the phase-space distribution function. A simple closure relation is proposed to obtain a closed set of hydrodynamic equations. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’. PMID:28320903
Aerosol-Phase Production of Nitrogen-Containing Oligomers After Uptake of Methylglyoxal and Cloud Processing

NASA Astrophysics Data System (ADS)

De Haan, D. O.; Riva, M.; Surratt, J. D.; Cazaunau, M.; Doussin, J. F.

2016-12-01

Minimal organic aerosol forms when aerosol particles are exposed to gas-phase methylglyoxal, but condensed phase laboratory studies of aerosol chemistry have suggested that methylglyoxal is a significant source of oligomerized aerosol material. In this study, various types of seed particles were exposed to gaseous methylglyoxal and then cloud-processed in the CESAM chamber. The gas phase was continuously probed by high-resolution PTR-MS during the experiments, and the particle phase WSOC was chemically characterized by high-resolution UPLC/ESI-DAD-QTOFMS. Uptake of methylglyoxal to dry particles caused optical rather than size changes, along with the release of imine products to the gas phase. High RH and cloud processing released some particle-bound methylglyoxal back to the gas phase but triggered an uptake of imine products. Analysis of the particle phase identified N-containing aldol condensation products derived from methylglyoxal, imine (produced from methylglyoxal and amine reactions), acetaldehyde (produced by methylglyoxal photolysis) and hydroxyacetone (produced by methylglyoxal disproportionation) monomers.
Ultrasonic weld testing.

DOT National Transportation Integrated Search

1970-12-01

The study was broken down into two phases. Phase I consisted of a laboratory investigation of test specimens to determine the reliability of the ultrasonic equipment and testing procedure. Phase II was a field study where the knowledge, skills and ab...
An ab initio molecular orbital study of the mechanism for the gas-phase water-mediated decomposition and the formation of hydrates of peroxyacetyl nitrate (PAN).

PubMed

Li, Yumin; Francisco, Joseph S

2005-08-31

There is uncertainty in the mechanism for the hydrolysis of peroxyacetyl nitrate (PAN), and experimental attempts to detect products of the direct reaction have been unsuccessful. Ab initio calculations are used to examine the energetics of water-mediated decomposition of gas-phase PAN into acetic acid and peroxynitric acid. On the basis of ab initio calculations, an alternative reaction mechanism for the decomposition of PAN is proposed. The calculations indicate that the barrier for one water addition to PAN is large. However, including additional water molecules reveals a substantially lower energy route. The calculations suggest that the formation of PAN hydrate complexes are energetically favorable and stable. Additional waters are increasingly efficient at stabilizing hydrated PAN.
Theoretical gas to liquid shift of (15)N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations.

PubMed

Gerber, Iann C; Jolibois, Franck

2015-05-14

Chemical shift requires the knowledge of both the sample and a reference magnetic shielding. In few cases as nitrogen (15N), the standard experimental reference corresponds to its liquid phase. Theoretical estimate of NMR magnetic shielding parameters of compounds in their liquid phase is then mandatory but usually replaced by an easily-get gas phase value, forbidding direct comparisons with experiments. We propose here to combine ab initio molecular dynamic simulations with the calculations of magnetic shielding using GIAO approach on extracted cluster's structures from MD. Using several computational strategies, we manage to accurately calculate 15N magnetic shielding of nitromethane in its liquid phase. Theoretical comparison between liquid and gas phase allows us to extrapolate an experimental value for the 15N magnetic shielding of nitromethane in gas phase between -121.8 and -120.8 ppm.
Exploration of phase transition in Th2C under pressure: An Ab-initio investigation

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Kaushik, T. C.

2018-05-01

With the motivation of searching for new compounds in the Th-C system, we have performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-100 GPa. We have found previously unknown, thermodynamically stable, composition Th2C along with experimentally known ThC, ThC2 and Th2C3 phases at 0 GPa. Interestingly at pressure of 13 GPa the predicted ground state orthorhombic (SG no. 59, Pmmn) phase of Th2C transforms to trigonal (SG no. 164, P-3m1) phase. We also find the mechanical and dynamical stability of both the phases. Further, the theoretically determined equation of state has been utilized to derive various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus of Pmmn phase at ambient conditions.
Condensation in Supernova Ejecta at High Spatial Resolution

NASA Astrophysics Data System (ADS)

Fedkin, A. V.; Meyer, B. S.; Grossman, L.; Desch, S. J.

2009-03-01

^44Ti-rich TiC condenses before graphite in SN ejecta only if thin sub-layers of the main burning zones mix together; such mixing is also needed to form Fe-olivine. High-T phases change from carbides to oxides along composition gradients within the He/N zone.
Simulation of charge transfer and orbital rehybridization in molecular and condensed matter systems

NASA Astrophysics Data System (ADS)

Nistor, Razvan A.

The mixing and shifting of electronic orbitals in molecules, or between atoms in bulk systems, is crucially important to the overall structure and physical properties of materials. Understanding and accurately modeling these orbital interactions is of both scientific and industrial relevance. Electronic orbitals can be perturbed in several ways. Doping, adding or removing electrons from systems, can change the bond-order and the physical properties of certain materials. Orbital rehybridization, driven by either thermal or pressure excitation, alters the short-range structure of materials and changes their long-range transport properties. Macroscopically, during bond formation, the shifting of electronic orbitals can be interpreted as a charge transfer phenomenon, as electron density may pile up around, and hence, alter the effective charge of, a given atom in the changing chemical environment. Several levels of theory exist to elucidate the mechanisms behind these orbital interactions. Electronic structure calculations solve the time-independent Schrodinger equation to high chemical accuracy, but are computationally expensive and limited to small system sizes and simulation times. Less fundamental atomistic calculations use simpler parameterized functional expressions called force-fields to model atomic interactions. Atomistic simulations can describe systems and time-scales larger and longer than electronic-structure methods, but at the cost of chemical accuracy. In this thesis, both first-principles and phenomenological methods are addressed in the study of several encompassing problems dealing with charge transfer and orbital rehybridization. Firstly, a new charge-equilibration method is developed that improves upon existing models to allow next-generation force-fields to describe the electrostatics of changing chemical environments. Secondly, electronic structure calculations are used to investigate the doping dependent energy landscapes of several high-temperature superconducting materials in order to parameterize the apparently large nonlinear electron-phonon coupling. Thirdly, ab initio simulations are used to investigate the role of pressure-driven structural re-organization in the crystalline-to-amorphous (or, metallic-to-insulating) transition of a common binary phase-change material composed of Ge and Sb. Practical applications of each topic will be discussed. Keywords. Charge-equilibration methods, molecular dynamics, electronic structure calculations, ab initio simulations, high-temperature superconductors, phase-change materials.
Colloidal gas-liquid condensation of polystyrene latex particles with intermediate kappa a values (5 to 160, a > kappa(-1)).

PubMed

Ishikawa, Masamichi; Kitano, Ryota

2010-02-16

Polystyrene latex particles showed gas-liquid condensation under the conditions of large particle radius (a > kappa(-1)) and intermediate kappa a, where kappa is the Debye-Hückel parameter and a is the particle radius. The particles were dissolved in deionized water containing ethanol from 0 to 77 vol %, settled to the bottom of the glass plate within 1 h, and then laterally moved toward the center of a cell over a 20 h period in reaching a state of equilibrium condensation. All of the suspensions that were 1 and 3 microm in diameter and 0.01-0.20 vol % in concentration realized similar gas-liquid condensation with clear gas-liquid boundaries. In 50 vol % ethanol solvent, additional ethanol was added to enhance the sedimentation force so as to restrict the particles in a monoparticle layer thickness. The coexistence of gas-liquid-solid (crystalline solid) was microscopically recognized from the periphery to the center of the condensates. A phase diagram of the gas-liquid condensation was created as a function of KCl concentration at a particle diameter of 3 microm, 0.10 vol % concentration, and 50:50 water/ethanol solvent at room temperature. The miscibility gap was observed in the concentration range from 1 to 250 microM. There was an upper limit of salt concentration where the phase separation disappeared, showing nearly critical behavior of macroscopic density fluctuation from 250 microM to 1 mM. These results add new experimental evidence to the existence of colloidal gas-liquid condensation and specify conditions of like-charge attraction between particles.
Immunologic advances in monoclonal antibody therapy: implications for oncology nursing.

PubMed

Karius, D; Marriott, M A

1997-04-01

To provide an overview of monoclonal antibody (MoAb) formation, therapeutic and diagnostic uses of MoAbs, and the implications for oncology nurses. Books and Journal articles (including research studies). Clinical trials have demonstrated the diagnostic and therapeutic potential of MoAb therapy. Advances in hybridoma technology and gene-splicing techniques have led to the formation of chimeric MoAbs, which exhibit decreased immunogenicity in the recipient. Clinical limitations with MoAb therapy include cross-reactivity with normal tissues, heterogeneity of antigen expression, presence of circulating antigen, antigenic modulation, tumor size and vascularity, and the anti-antibody response. MoAbs currently are used for diagnostic purposes and in phase I, II, and III clinical trials for cancer treatment. As research progresses, MoAbs are likely to be incorporated into the mainstream of cancer therapy as have other biologic response modifiers. Current uses of MoAb therapy in clinical trials involve nurses in many roles, including clinical nurse specialist, staff nurse, and research nurse. As more oncology nurses encounter MoAb therapy in practice, they will have to have an increased understanding of basic immunologic principles and the expertise to manage the unique toxicities associated with MoAb therapy.
Physics through the 1990s: Condensed-matter physics

NASA Technical Reports Server (NTRS)

1986-01-01

The volume presents the current status of condensed-matter physics from developments since the 1970s to opportunities in the 1990s. Topics include electronic structure, vibrational properties, critical phenomena and phase transitions, magnetism, semiconductors, defects and diffusion, surfaces and interfaces, low-temperature physics, liquid-state physics, polymers, nonlinear dynamics, instabilities, and chaos. Appendices cover the connections between condensed-matter physics and applications of national interest, new experimental techniques and materials, laser spectroscopy, and national facilities for condensed-matter physics research. The needs of the research community regarding support for individual researchers and for national facilities are presented, as are recommendations for improved government-academic-industrial relations.
Polariton condensation with saturable molecules dressed by vibrational modes

DOE PAGES

Cwik, Justyna A.; Reja, Sahinur; Littlewood, Peter B.; ...

2014-02-01

Here, polaritons, mixed light-matter quasiparticles, undergo a transition to a condensed, macroscopically coherent state at low temperatures or high densities. Recent experiments show that coupling light to organic molecules inside a microcavity allows condensation at room temperature. The molecules act as saturable absorbers with transitions dressed by molecular vibrational modes. Motivated by this, we calculate the phase diagram and spectrum of a modified Tavis-Cummings model, describing vibrationally dressed two-level systems, coupled to a cavity mode. Coupling to vibrational modes can induce re-entrance, i.e. a normal-condensed-normal sequence with decreasing temperature and can drive the transition first-order.
High-field instability of a field-induced triplon Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Rakhimov, Abdulla; Sherman, E. Ya.; Kim, Chul Koo

2010-01-01

We study properties of magnetic field-induced Bose-Einstein condensate of triplons as a function of temperature and the field within the Hartree-Fock-Bogoliubov approach including the anomalous density. We show that the magnetization is continuous across the transition, in agreement with the experiment. In sufficiently strong fields the condensate becomes unstable due to triplon-triplon repulsion. As a result, the system is characterized by two critical magnetic fields: one producing the condensate and the other destroying it. We show that nonparabolic triplon dispersion arising due to the gapped bare spectrum and the crystal structure has a strong influence on the phase diagram.
Cell cycle stage-specific differential expression of topoisomerase I in tobacco BY-2 cells and its ectopic overexpression and knockdown unravels its crucial role in plant morphogenesis and development.

PubMed

Singh, Badri Nath; Mudgil, Yashwanti; John, Riffat; Achary, V Mohan Murali; Tripathy, Manas Kumar; Sopory, Sudhir K; Reddy, Malireddy K; Kaul, Tanushri

2015-11-01

DNA topoisomerases catalyze the inter-conversion of different topological forms of DNA. Cell cycle coupled differential accumulation of topoisomerase I (Topo I) revealed biphasic expression maximum at S-phase and M/G1-phase of cultured synchronized tobacco BY-2 cells. This suggested its active role in resolving topological constrains during DNA replication (S-phase) and chromosome decondensation (M/G1 phase). Immuno-localization revealed high concentrations of Topo I in nucleolus. Propidium iodide staining and Br-UTP incorporation patterns revealed direct correlation between immunofluorescence intensity and rRNA transcription activity within nucleolus. Immuno-stained chromosomes during metaphase and anaphase suggested possible role of Topo I in resolving topological constrains during mitotic chromosome condensation. Inhibitor studies showed that in comparison to Topo I, Topo II was essential in resolving topological constrains during chromosome condensation. Probably, Topo II substituted Topo I functioning to certain extent during chromosome condensation, but not vice-versa. Transgenic Topo I tobacco lines revealed morphological abnormalities and highlighted its crucial role in plant morphogenesis and development. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.
On the late-time cosmology of a condensed scalar field

NASA Astrophysics Data System (ADS)

Ghalee, Amir

2016-04-01

We study the late-time cosmology of a scalar field with a kinetic term non-minimally coupled to gravity. It is demonstrated that the scalar field dominate the radiation matter and the cold dark matter (CDM). Moreover, we show that eventually the scalar field will be condensed and results in an accelerated expansion. The metric perturbations around the condensed phase of the scalar field are investigated and it has been shown that the ghost instability and gradient instability do not exist.
Energy Supply Alternatives for Picatinny Arsenal, NJ

DTIC Science & Technology

1992-09-01

condensation unit. The generator is a 3- phase, 60 cycle, synchronous, air -cooled type with brushless exciters. The generator’s voltage is 13.8 kV and rated at...60 cycle, synchronous, air -cooled type with brushless exciters. The generator’s voltage is 13.8 kV and rated at 150 MVA with a 0.85 Power Factor...condensation unit. The generator is a 3- phase, 60 cycle, synchronous, air -cooled type with brushless exciters. The generator’s voltage is 13.8 kV and rated
Quantum Kibble-Zurek Mechanism in a Spin-1 Bose-Einstein Condensate

NASA Astrophysics Data System (ADS)

Anquez, M.; Robbins, B. A.; Bharath, H. M.; Boguslawski, M.; Hoang, T. M.; Chapman, M. S.

2016-04-01

The dynamics of a quantum phase transition are explored using slow quenches from the polar to the broken-axisymmetry phases in a small spin-1 ferromagnetic Bose-Einstein condensate. Measurements of the evolution of the spin populations reveal a power-law scaling of the temporal onset of excitations versus quench speed as predicted from quantum extensions of the Kibble-Zurek mechanism. The satisfactory agreement of the measured scaling exponent with the analytical theory and numerical simulations provides experimental confirmation of the quantum Kibble-Zurek model.
Increased water retention in polymer electrolyte membranes at elevated temperatures assisted by capillary condensation.

PubMed

Park, Moon Jeong; Downing, Kenneth H; Jackson, Andrew; Gomez, Enrique D; Minor, Andrew M; Cookson, David; Weber, Adam Z; Balsara, Nitash P

2007-11-01

We establish a new systematic methodology for controlling the water retention of polymer electrolyte membranes. Block copolymer membranes comprising hydrophilic phases with widths ranging from 2 to 5 nm become wetter as the temperature of the surrounding air is increased at constant relative humidity. The widths of the moist hydrophilic phases were measured by cryogenic electron microscopy experiments performed on humid membranes. Simple calculations suggest that capillary condensation is important at these length scales. The correlation between moisture content and proton conductivity of the membranes is demonstrated.
Noise thermometry with two weakly coupled Bose-Einstein condensates.

PubMed

Gati, Rudolf; Hemmerling, Börge; Fölling, Jonas; Albiez, Michael; Oberthaler, Markus K

2006-04-07

Here we report on the experimental investigation of thermally induced fluctuations of the relative phase between two Bose-Einstein condensates which are coupled via tunneling. The experimental control over the coupling strength and the temperature of the thermal background allows for the quantitative analysis of the phase fluctuations. Furthermore, we demonstrate the application of these measurements for thermometry in a regime where standard methods fail. With this we confirm that the heat capacity of an ideal Bose gas deviates from that of a classical gas as predicted by the third law of thermodynamics.
9-Fluorenylmethyloxycarbonyl/ tbutyl-based convergent protein synthesis.

PubMed

Barlos, K; Gatos, D

1999-01-01

Besides linear solid phase peptide synthesis, segment condensation in solution and chemical ligation, convergent peptide synthesis (CPS) was developed in order to enable the efficient preparation of complex peptides and small proteins. According to this synthetic strategy, solid phase synthesized and suitably protected peptide fragments corresponding to the entire peptide/protein-sequence are condensed on a solid support or in solution, to the target protein. This review summarizes CPS performed utilizing the mild 9-fluorenylmethyloxycarbonyl/tbutyloxycarbonyl-based protecting scheme for the amino acids. Copyright 1999 John Wiley & Sons, Inc.

Competing phases in a model of Pr-based cobaltites

NASA Astrophysics Data System (ADS)

Sotnikov, A.; Kuneš, J.

2017-12-01

Motivated by the physics of Pr-based cobaltites, we study the effect of the external magnetic field in the hole-doped two-band Hubbard model close to instabilities toward the excitonic condensation and ferromagnetic ordering. Using the dynamical mean-field theory we observe a field-driven suppression of the excitonic condensate. The onset of a magnetically ordered phase at the fixed chemical potential is accompanied by a sizable change of the electron density. This leads us to predict that Pr3 + abundance increases on the high-field side of the transition.
Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model

NASA Astrophysics Data System (ADS)

Links, Jon; Shen, Yibing

2018-05-01

We study the ground-state properties of an atomic-molecular Bose–Einstein condensate model through an exact Bethe Ansatz solution. For a certain range of parameter choices, we prove that the ground-state Bethe roots lie on the positive real-axis. We then use a continuum limit approach to obtain a singular integral equation characterising the distribution of these Bethe roots. Solving this equation leads to an analytic expression for the ground-state energy. The form of the expression is consistent with the existence of a line of quantum phase transitions, which has been identified in earlier studies. This line demarcates a molecular phase from a mixed phase. Certain correlation functions, which characterise these phases, are then obtained through the Hellmann–Feynman theorem.
Phases of QCD3 from non-SUSY Seiberg duality and brane dynamics

NASA Astrophysics Data System (ADS)

Armoni, Adi; Niarchos, Vasilis

2018-05-01

We consider a nonsupersymmetric USp Yang-Mills Chern-Simons gauge theory coupled to fundamental flavors. The theory is realised in type-IIB string theory via an embedding in a Hanany-Witten brane configuration which includes an orientifold and antibranes. We argue that the theory admits a magnetic Seiberg dual. Using the magnetic dual we identify dynamics in field theory and brane physics that correspond to various phases, obtaining a better understanding of three-dimensional bosonization and dynamical breaking of flavor symmetry in USp QCD3 theory. In field theory both phases correspond to magnetic "squark" condensation. In string theory, they correspond to open string tachyon condensation and brane reconnection. We also discuss other phases where the magnetic `squark' is massive. Finally, we briefly comment on the case of unitary gauge groups.
Singularity resolution in string theory and new quantum condensed matter phases

NASA Astrophysics Data System (ADS)

Fidkowski, Lukasz

2007-12-01

In the first part of this thesis (chapters 1 through 4) we study singularity resolution in string theory. We employ an array of techniques, including the AdS-CFT correspondence, exact solvability of low dimensional models, and supersymmetry. We are able to detect a signature of the black hole singularity by analytically continuing certain AdS-CFT correlators. Also in AdS-CFT, we are able to study a D-brane snapping transition on both sides of the correspondence. In the second part (chapters 5 through 7) we study topological phases in condensed matter systems. We investigate theoretical lattice models realizing such phases, use these to derive nontrivial mathematical physics results, and study an idealized quantum interferometer designed to detect such a phase in quantum Hall systems.
Time-reversal and rotation symmetry breaking superconductivity in Dirac materials

NASA Astrophysics Data System (ADS)

Chirolli, Luca; de Juan, Fernando; Guinea, Francisco

2017-05-01

We consider mixed symmetry superconducting phases in Dirac materials in the odd-parity channel, where pseudoscalar and vector order parameters can coexist due to their similar critical temperatures when attractive interactions are of a finite range. We show that the coupling of these order parameters to unordered magnetic dopants favors the condensation of time-reversal symmetry breaking (TRSB) phases, characterized by a condensate magnetization, rotation symmetry breaking, and simultaneous ordering of the dopant moments. We find a rich phase diagram of mixed TRSB phases characterized by peculiar bulk quasiparticles, with Weyl nodes and nodal lines, and distinctive surface states. These findings are consistent with recent experiments on NbxBi2Se3 that report evidence of point nodes, nematicity, and TRSB superconductivity induced by Nb magnetic moments.
Ferroelectricity by Bose-Einstein condensation in a quantum magnet.

PubMed

Kimura, S; Kakihata, K; Sawada, Y; Watanabe, K; Matsumoto, M; Hagiwara, M; Tanaka, H

2016-09-26

The Bose-Einstein condensation is a fascinating phenomenon, which results from quantum statistics for identical particles with an integer spin. Surprising properties, such as superfluidity, vortex quantization or Josephson effect, appear owing to the macroscopic quantum coherence, which spontaneously develops in Bose-Einstein condensates. Realization of Bose-Einstein condensation is not restricted in fluids like liquid helium, a superconducting phase of paired electrons in a metal and laser-cooled dilute alkali atoms. Bosonic quasi-particles like exciton-polariton and magnon in solids-state systems can also undergo Bose-Einstein condensation in certain conditions. Here, we report that the quantum coherence in Bose-Einstein condensate of the magnon quasi particles yields spontaneous electric polarization in the quantum magnet TlCuCl 3 , leading to remarkable magnetoelectric effect. Very soft ferroelectricity is realized as a consequence of the O(2) symmetry breaking by magnon Bose-Einstein condensation. The finding of this ferroelectricity will open a new window to explore multi-functionality of quantum magnets.
Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer.

PubMed

Daily, Michael D; Baer, Marcel D; Mundy, Christopher J

2016-03-10

The description of peptides and the use of molecular dynamics simulations to refine structures and investigate the dynamics on an atomistic scale are well developed. Through a consensus in this community over multiple decades, parameters were developed for molecular interactions that only require the sequence of amino-acids and an initial guess for the three-dimensional structure. The recent discovery of peptoids will require a retooling of the currently available interaction potentials in order to have the same level of confidence in the predicted structures and pathways as there is presently in the peptide counterparts. Here we present modeling of peptoids using a combination of ab initio molecular dynamics (AIMD) and atomistic resolution classical force field (FF) to span the relevant time and length scales. To properly account for the dominant forces that stabilize ordered structures of peptoids, namely steric-, electrostatic, and hydrophobic interactions mediated through side chain-side chain interactions in the FF model, those have to be first mapped out using high fidelity atomistic representations. A key feature here is not only to use gas phase quantum chemistry tools, but also account for solvation effects in the condensed phase through AIMD. One major challenge is to elucidate ion binding to charged or polar regions of the peptoid and its concomitant role in the creation of local order. Here, similar to proteins, a specific ion effect is observed suggesting that both the net charge and the precise chemical nature of the ion will need to be described.
Nature of the chiral restoration transition in QCD

NASA Astrophysics Data System (ADS)

Brown, Gerald E.; Grandchamp, Loı̈c.; Lee, Chang-Hwan; Rho, Mannque

2004-03-01

As the chirally restored phase ends with T coming down to Tc, a phase resembling a mixed phase is realized, during which the hadrons (which are massless at Tc in the chiral limit) get their masses back out of their kinetic energy. The gluon condensation energy is fed into the system to keep the temperature (nearly) constant. Lattice results for the gluon condensation are matched by a Nambu-Jona-Lasinio calculation. The latter shows that below Tc the chiral symmetry is barely broken, so that with an ˜6% drop in the scalar coupling G it is restored at Tc. Nearly half of the glue, which we call epoxy, is not melted at Tc.
Quantum phase slips: from condensed matter to ultracold quantum gases.

PubMed

D'Errico, C; Abbate, S Scaffidi; Modugno, G

2017-12-13

Quantum phase slips (QPS) are the primary excitations in one-dimensional superfluids and superconductors at low temperatures. They have been well characterized in most condensed-matter systems, and signatures of their existence have been recently observed in superfluids based on quantum gases too. In this review, we briefly summarize the main results obtained on the investigation of phase slips from superconductors to quantum gases. In particular, we focus our attention on recent experimental results of the dissipation in one-dimensional Bose superfluids flowing along a shallow periodic potential, which show signatures of QPS.This article is part of the themed issue 'Breakdown of ergodicity in quantum systems: from solids to synthetic matter'. © 2017 The Author(s).
Experimental study on steam condensation with non-condensable gas in horizontal microchannels

NASA Astrophysics Data System (ADS)

Ma, Xuehu; Fan, Xiaoguang; Lan, Zhong; Jiang, Rui; Tao, Bai

2013-07-01

This paper experimentally studied steam condensation with non-condensable gas in trapezoidal microchannels. The effect of noncondensable gas on condensation two-phase flow patterns and the characteristics of heat transfer and frictional pressure drop were investigated. The visualization study results showed that the special intermittent annular flow was found in the microchannel under the condition of larger mole fraction of noncondensable gas and lower steam mass flux; the apical area of injection was much larger and the neck of injection was longer for mixture gas with lower mole fraction of noncondensable gas in comparison with pure steam condensation; meanwhile, the noncondensable gas resulted in the decrease of flow patterns transitional steam mass flux and quality. The experimental results also indicated that the frictional pressure drop increased with the increasing mole fraction of noncondensable gas when the steam mass flux was fixed. Unlike nature convective condensation heat transfer, the mole fraction of noncondensable gas had little effect on Nusselt number. Based on experimental data, the predictive correlation of Nusselt number for mixture gas condensation in microchannels was established showed good agreement with experimental data.
Composition design for Laves phase-related body-centered cubic-V solid solution alloys with large hydrogen storage capacities.

PubMed

Wang, H B; Wang, Q; Dong, C; Yuan, L; Xu, F; Sun, L X

2008-03-19

This paper analyzes the characteristics of alloy compositions with large hydrogen storage capacities in Laves phase-related body-centered cubic (bcc) solid solution alloy systems using the cluster line approach. Since a dense-packed icosahedral cluster A(6)B(7) characterizes the local structure of AB(2) Laves phases, in an A-B-C ternary system, such as Ti-Cr (Mn, Fe)-V, where A-B forms AB(2) Laves phases while A-C and B-C tend to form solid solutions, a cluster line A(6)B(7)-C is constructed by linking A(6)B(7) to C. The alloy compositions with large hydrogen storage capacities are generally located near this line and are approximately expressed with the cluster-plus-glue-atom model. The cluster line alloys (Ti(6)Cr(7))(100-x)V(x) (x = 2.5-70 at.%) exhibit different structures and hence different hydrogen storage capacities with increasing V content. The alloys (Ti(6)Cr(7))(95)V(5) and Ti(30)Cr(40)V(30) with bcc solid solution structure satisfy the cluster-plus-glue-atom model.
Surface phase behavior and microstructure of lipid/PEG-emulsifier monolayer-coated microbubbles.

PubMed

Borden, Mark A; Pu, Gang; Runner, Gabriel J; Longo, Marjorie L

2004-06-01

Langmuir trough methods and fluorescence microscopy were combined to investigate the phase behavior and microstructure of monolayer shells coating micron-scale bubbles (microbubbles) typically used in biomedical applications. The monolayer shell consisted of a homologous series of saturated acyl chain phospholipids and an emulsifier containing a single hydrophobic stearate chain and polyethylene glycol (PEG) head group. PEG-emulsifier was fully miscible with expanded phase lipids and phase separated from condensed phase lipids. Phase coexistence was observed in the form of dark condensed phase lipid domains surrounded by a sea of bright, emulsifier-rich expanded phase. A rich assortment of condensed phase area fractions and domain morphologies, including networks and other novel structures, were observed in each batch of microbubbles. Network domains were reproduced in Langmuir monolayers under conditions of heating-cooling followed by compression-expansion, as well as in microbubble shells that underwent surface flow with slight compression. Domain size decreased with increased cooling rate through the phase transition temperature, and domain branching increased with lipid acyl chain length at high cooling rates. Squeeze-out of the emulsifier at a surface pressure near 35 mN/m was indicated by a plateau in Langmuir isotherms and directly visualized with fluorescence microscopy, although collapse of the solid lipid domains occurred at much higher surface pressures. Compression of the monolayer past the PEG-emulsifier squeeze-out surface pressure resulted in a dark shell composed entirely of lipid. Under certain conditions, the PEG-emulsifier was reincorporated upon subsequent expansion. Factors that affect shell formation and evolution, as well as implications for the rational design of microbubbles in medical applications, are discussed.
Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus

PubMed Central

Yoshimura, Masato; Chen, Nai-Chi; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Lin, Chien-Chih; Nakagawa, Atsushi; Chen, Chun-Jung

2016-01-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures. PMID:27377380
Signatures of exciton condensation in a transition metal dichalcogenide

NASA Astrophysics Data System (ADS)

Kogar, Anshul; Rak, Melinda S.; Vig, Sean; Husain, Ali A.; Flicker, Felix; Joe, Young Il; Venema, Luc; MacDougall, Greg J.; Chiang, Tai C.; Fradkin, Eduardo; van Wezel, Jasper; Abbamonte, Peter

2017-12-01

Bose condensation has shaped our understanding of macroscopic quantum phenomena, having been realized in superconductors, atomic gases, and liquid helium. Excitons are bosons that have been predicted to condense into either a superfluid or an insulating electronic crystal. Using the recently developed technique of momentum-resolved electron energy-loss spectroscopy (M-EELS), we studied electronic collective modes in the transition metal dichalcogenide semimetal 1T-TiSe2. Near the phase-transition temperature (190 kelvin), the energy of the electronic mode fell to zero at nonzero momentum, indicating dynamical slowing of plasma fluctuations and crystallization of the valence electrons into an exciton condensate. Our study provides compelling evidence for exciton condensation in a three-dimensional solid and establishes M-EELS as a versatile technique sensitive to valence band excitations in quantum materials.
Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga

NASA Astrophysics Data System (ADS)

Dutta, B.; ćakır, A.; Giacobbe, C.; Al-Zubi, A.; Hickel, T.; Acet, M.; Neugebauer, J.

2016-01-01

Despite the importance of martensitic transformations of Ni-Mn-Ga Heusler alloys for their magnetocaloric and shape-memory properties, the martensitic part of their phase diagrams is not well determined. Using an ab initio approach that includes the interplay of lattice and vibrational degrees of freedom we identify an intermartensitic transformation between a modulated and a nonmodulated phase as a function of excess Ni and Mn content. Based on an evaluation of the theoretical findings and experimental x-ray diffraction data for Mn-rich alloys, we are able to predict the phase diagram for Ni-rich alloys. In contrast to other mechanisms discussed for various material systems in the literature, we herewith show that the intermartensitic transformation can be understood solely using thermodynamic concepts.
Ab initio Prediction of Martensitic and Intermartensitic Phase Boundaries in Ni-Mn-Ga.

PubMed

Dutta, B; Çakır, A; Giacobbe, C; Al-Zubi, A; Hickel, T; Acet, M; Neugebauer, J

2016-01-15

Despite the importance of martensitic transformations of Ni-Mn-Ga Heusler alloys for their magnetocaloric and shape-memory properties, the martensitic part of their phase diagrams is not well determined. Using an ab initio approach that includes the interplay of lattice and vibrational degrees of freedom we identify an intermartensitic transformation between a modulated and a nonmodulated phase as a function of excess Ni and Mn content. Based on an evaluation of the theoretical findings and experimental x-ray diffraction data for Mn-rich alloys, we are able to predict the phase diagram for Ni-rich alloys. In contrast to other mechanisms discussed for various material systems in the literature, we herewith show that the intermartensitic transformation can be understood solely using thermodynamic concepts.
Feedback control of an interacting Bose-Einstein condensate using phase-contrast imaging

NASA Astrophysics Data System (ADS)

Szigeti, S. S.; Hush, M. R.; Carvalho, A. R. R.; Hope, J. J.

2010-10-01

The linewidth of an atom laser is limited by density fluctuations in the Bose-Einstein condensate (BEC) from which the atom laser beam is outcoupled. In this paper we show that a stable spatial mode for an interacting BEC can be generated using a realistic control scheme that includes the effects of the measurement backaction. This model extends the feedback theory, based on a phase-contrast imaging setup, presented by Szigeti, Hush, Carvalho, and Hope [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.80.013614 80, 013614 (2009)]. In particular, it is applicable to a BEC with large interatomic interactions and solves the problem of inadequacy of the mean-field (coherent state) approximation by utilizing a fixed number state approximation. Our numerical analysis shows the control to be more effective for a condensate with a large nonlinearity.
Feedback control of an interacting Bose-Einstein condensate using phase-contrast imaging

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

Szigeti, S. S.; Hush, M. R.; Carvalho, A. R. R.

2010-10-15

The linewidth of an atom laser is limited by density fluctuations in the Bose-Einstein condensate (BEC) from which the atom laser beam is outcoupled. In this paper we show that a stable spatial mode for an interacting BEC can be generated using a realistic control scheme that includes the effects of the measurement backaction. This model extends the feedback theory, based on a phase-contrast imaging setup, presented by Szigeti, Hush, Carvalho, and Hope [Phys. Rev. A 80, 013614 (2009)]. In particular, it is applicable to a BEC with large interatomic interactions and solves the problem of inadequacy of the mean-fieldmore » (coherent state) approximation by utilizing a fixed number state approximation. Our numerical analysis shows the control to be more effective for a condensate with a large nonlinearity.« less
Carbon Condensation during High Explosive Detonation with Time Resolved Small Angle X-ray Scattering

NASA Astrophysics Data System (ADS)

Hammons, Joshua; Bagge-Hansen, Michael; Nielsen, Michael; Lauderbach, Lisa; Hodgin, Ralph; Bastea, Sorin; Fried, Larry; May, Chadd; Sinclair, Nicholas; Jensen, Brian; Gustavsen, Rick; Dattelbaum, Dana; Watkins, Erik; Firestone, Millicent; Ilavsky, Jan; van Buuren, Tony; Willey, Trevor; Lawrence Livermore National Lab Collaboration; Los Alamos National Laboratory Collaboration; Washington State University/Advanced Photon Source Team

Carbon condensation during high-energy detonations occurs under extreme conditions and on very short time scales. Understanding and manipulating soot formation, particularly detonation nanodiamond, has attracted the attention of military, academic and industrial research. An in-situ characterization of these nanoscale phases, during detonation, is highly sought after and presents a formidable challenge even with today's instruments. Using the high flux available with synchrotron X-rays, pink beam small angle X-ray scattering is able to observe the carbon phases during detonation. This experimental approach, though powerful, requires careful consideration and support from other techniques, such as post-mortem TEM, EELS and USAXS. We present a comparative survey of carbon condensation from different CHNO high explosives. This work was performed under the auspices of the US DOE by LLNL under Contract DE-AC52-07NA27344.
Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

PubMed

Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

2015-07-08

We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

The Aharonov-Bohm oscillation in the BiSbTe3 topological insulator macroflake

NASA Astrophysics Data System (ADS)

Huang, Shiu-Ming; Wang, Pin-Chun; Lin, Chien; You, Sheng-Yu; Lin, Wei-Cheng; Lin, Lin-Jie; Yan, You-Jhih; Yu, Shih-Hsun; Chou, M. C.

2018-05-01

We report the Aharonov-Bohm (AB) oscillation in the BiSbTe3 topological insulator macroflake. The magnetoresistance reveals periodic oscillations. The oscillation index number reveals the Berry phase is π which supports the oscillation originates from the surface state. The AB oscillation frequency increases as temperature decreases, and the corresponding phase coherence length is consistent with that extracted from the weak antilocalization. The phase coherence length is proportional to T-1/2. The magnetoresistance ratio reaches 700% (1000%) at 9 T (14 T) and 2 K, and it is proportional to the carrier mobility. The magnetoresistance ratio is larger than all reported values in (Bi, Sb)2(Te, Se)3 topological insulators.
Development of a wet vapor homogeneous liquid metal MHD power system

NASA Astrophysics Data System (ADS)

1989-04-01

During the period covered by this report (October 1988 to March 1989), the following work was done: the mixing stream condensation process was analyzed, and a theoretical model for simulating this process was modified. A parametric study is being conducted at the present time; the separation processes were analyzed; and the experimental system was specified and its design is at present in an advanced stage. The mixing stream condensation process was analyzed. For the parameters defined in the SOW of this project the process was found to be a mist flow direct contact condensation, where the hot gas mixture consisting of inert gas and vapor is the continuous phase, and the subcooled liquid on which the vapor is condensed if the droplets dispersed phase. Two possibilities of creating the mist flow were considered. The first, injecting the cold Liquid Metal (LM) into the Mixing Streams Condenser (MSC) entrance as a jet and breaking it into LM fragments and the fragments into droplets by momentum transfer breakup mechanism. The second, atomizing the cooled LM stream into little droplets (approximately 100 micrometers in diameter) and accelerating them by the gas. The second possibility was preferred due to its much higher heat and mass transfer surface and coefficients relative to the first one.
Lunar oxygen production by pyrolysis of regolith

NASA Technical Reports Server (NTRS)

Senior, Constance L.

1991-01-01

Oxygen represents one of the most desirable products of lunar mining and manufacturing. Among the many processes which have been proposed for oxygen production, pyrolysis stands out as one which is uncomplicated and easy to bootstrap. Pyrolysis or vapor-phase reduction involves heating regolith to temperatures sufficient to allow partial decomposition and vaporization. Some metal oxides give up oxygen upon heating, either in the gas phase to form reduced gaseous species or in the condensed phase to form a metallic phase. Based on preliminary experiments and equilibrium calculations, the temperatures needed for pyrolysis are expected to be in the range of 2000 to 2200 K, giving total gas pressures of 0.001 to 0.1 torr. Bulk regolith can be used as a feedstock without beneficiation with concentrated solar radiation supplying most of energy needed. Further, selective condensation of metal-containing species from the gas phase may yield metallic iron and silicon as byproducts.
Dust around Mira variables: An analysis of IRAS LRS spectra

NASA Technical Reports Server (NTRS)

Slijkhuis, S.

1989-01-01

The spatial extent and spectral appearance of the thin dust shell around Mira variables is determined largely by the dust absorptivity, Q(sub abs)(lambda), and the dust condensation temperature T(sub cond). Both Q(sub abs)(lambda) and T(sub cond) are extracted from IRAS low-resolution spectra (LRS) spectra. In order to do this, the assumption that the ratio of total power in the 10 micron feature to that in the 20 micron feature should be equal to that measured in other amorphous silicates (e.g., synthesized amorphous Mg2SiO4). It was found that T(sub cond) decreases with decreasing strength of the 10 micron feature, from T(sub cond) = 1000 K to 500 K (estimated error 20 percent). A value for the near-infrared dust absorptivity could not be determined. Although this parameter strongly affects the condensation radius, it hardly affects the shape of the LRS spectrum (as long as the optically thin approximation is valid), because it scales the spatial distribution of the dust. Information on the magnitude of the near-infrared dust absorptivity may be deduced from the unique carbon star BM Gem. This star has a LRS spectrum with silicate features indication an inner dust shell temperature of at least 1000 K. However, on the basis of observations in the 1920s-30s one may infer an inner dust shell radius of at least 6x10(exp 12)m. To have this high temperature at such a large distance, the near-infrared absorptivity of the dust must be high.
Identifying risk factors for exposure to culturable allergenic moulds in energy efficient homes by using highly specific monoclonal antibodies.

PubMed

Sharpe, Richard A; Cocq, Kate Le; Nikolaou, Vasilis; Osborne, Nicholas J; Thornton, Christopher R

2016-01-01

The aim of this study was to determine the accuracy of monoclonal antibodies (mAbs) in identifying culturable allergenic fungi present in visible mould growth in energy efficient homes, and to identify risk factors for exposure to these known allergenic fungi. Swabs were taken from fungal contaminated surfaces and culturable yeasts and moulds isolated by using mycological culture. Soluble antigens from cultures were tested by ELISA using mAbs specific to the culturable allergenic fungi Aspergillus and Penicillium spp., Ulocladium, Alternaria, and Epicoccum spp., Cladosporium spp., Fusarium spp., and Trichoderma spp. Diagnostic accuracies of the ELISA tests were determined by sequencing of the internally transcribed spacer 1 (ITS1)-5.8S-ITS2-encoding regions of recovered fungi following ELISA. There was 100% concordance between the two methods, with ELISAs providing genus-level identity and ITS sequencing providing species-level identities (210 out of 210 tested). Species of Aspergillus/Penicillium, Cladosporium, Ulocladium/Alternaria/Epicoccum, Fusarium and Trichoderma were detected in 82% of the samples. The presence of condensation was associated with an increased risk of surfaces being contaminated by Aspergillus/Penicillium spp. and Cladosporium spp., whereas moisture within the building fabric (water ingress/rising damp) was only associated with increased risk of Aspergillus/Penicillium spp. Property type and energy efficiency levels were found to moderate the risk of indoor surfaces becoming contaminated with Aspergillus/Penicillium and Cladosporium which in turn was modified by the presence of condensation, water ingress and rising damp, consistent with previous literature. Copyright © 2015 Elsevier Inc. All rights reserved.
Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate

PubMed Central

Yu, Hongyu; Duan, Defang; Liu, Hanyu; Yang, Ting; Tian, Fubo; Bao, Kuo; Li, Da; Zhao, Zhonglong; Liu, Bingbing; Cui, Tian

2016-01-01

High-pressure polymorphism and phase transitions have wide ranging consequences on the basic properties of ammonium nitrate. However, the phase diagram of ammonium nitrate at high pressure and high temperature is still under debate. This study systematically investigates the phase transitions and structural properties of ammonium nitrate at a pressure range of 5–60 GPa and temperature range of 250–400 K by ab initio molecular dynamics simulations. Two new phases are identified: one corresponds to the experimentally observed phase IV’ and the other is named AN-X. Simultaneously, the lattice strains play a significant role in the formation and stabilization of phase IV’, providing a reasonable explanation for experimental observation of phase IV-IV’ transition which only appears under nonhydrostatic pressure. In addition, 12 O atoms neighboring the NH (N atom in ammonium cation) atom are selected as reference system to clearly display the tanglesome rotation of ammonium cation. PMID:26754622
The influence of liquid/vapor phase change onto the Nusselt number

NASA Astrophysics Data System (ADS)

Popescu, Elena-Roxana; Colin, Catherine; Tanguy, Sebastien

2017-11-01

In spite of its significant interest in various fields, there is currently a very few information on how an external flow will modify the evaporation or the condensation of a liquid surface. Although most applications involve turbulent flows, the simpler configuration where a laminar superheated or subcooled vapor flow is shearing a saturated liquid interface has still never been solved. Based on a numerical approach, we propose to characterize the interaction between a laminar boundary layer of a superheated or subcooled vapor flow and a static liquid pool at saturation temperature. By performing a full set of simulations sweeping the parameters space, correlations are proposed for the first time on the Nusselt number depending on the dimensionless numbers that characterize both vaporization and condensation. As attended, the Nusselt number decreases or increases in the configurations involving respectively vaporization or condensation. More unexpected is the behaviour of the friction of the vapor flow on the liquid pool, for which we report that it is weakly affected by the phase change, despite the important variation of the local flow structure due to evaporation or condensation.
Spontaneous creation of Kibble-Zurek solitons in a Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Ferrari, Gabriele

2014-03-01

The Kibble-Zurek mechanism (KZM) describes the spontaneous formation of defects in systems that cross a second-order phase transition at a finite rate. The mechanism was first proposed in the context of cosmology to explain how, during the expansion of the early Universe, the rapid cooling below a critical temperature induced a cosmological phase transition resulting in the creation of domain structures. In fact, the KZM is ubiquitous in nature and regards both classical and quantum phase transitions. Experimental evidences have been observed in superfluid 3He, in superconducting films and rings and in ion chains. Bose-Einstein condensation in trapped dilute gases has been considered as an ideal platform for the KZM as the system is extremely clean, controllable and particularly suitable for the investigation of effects arising from the spatial inhomogeneities induced by the confinement. Quantized vortices produced in a pancake-shaped condensate by a fast quench across the transition temperature have been already observed, but their limited statistics prevented a test of the KZM scaling. The KZM has been studied across the quantum superfluid to Mott insulator transition with atomic gases trapped in optical lattices. Here we report on the observation of solitons resulting from phase defects of the order parameter, spontaneously created in an elongated Bose-Einstein condensate of sodium atoms. We show that the number of solitons in the final condensate grows according to a power-law as a function of the rate at which the transition is crossed, consistent with the expectations of the KZM, and provide the first indication of the KZM scaling with the sonic horizon. We support our observations by comparing the estimated speed of the transition front in the gas to the speed of the sonic causal horizon, showing that solitons are produced in a regime of inhomogeneous Kibble-Zurek mechanism.
Spontaneous creation of Kibble-Zurek solitons in a Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Ferrari, Gabriele

2014-05-01

The Kibble-Zurek mechanism (KZM) describes the spontaneous formation of defects in systems that cross a second-order phase transition at a finite rate. The mechanism was first proposed in the context of cosmology to explain how, during the expansion of the early Universe, the rapid cooling below a critical temperature induced a cosmological phase transition resulting in the creation of domain structures. In fact, the KZM is ubiquitous in nature and regards both classical and quantum phase transitions. Experimental evidences have been observed in superfluid 3He, in superconducting films and rings and in ion chains. Bose-Einstein condensation in trapped dilute gases has been considered as an ideal platform for the KZM as the system is extremely clean, controllable and particularly suitable for the investigation of effects arising from the spatial inhomogeneities induced by the confinement. Quantized vortices produced in a pancake-shaped condensate by a fast quench across the transition temperature have been already observed, but their limited statistics prevented a test of the KZM scaling. The KZM has been studied across the quantum superfluid to Mott insulator transition with atomic gases trapped in optical lattices. Here we report on the observation of solitons resulting from phase defects of the order parameter, spontaneously created in an elongated Bose-Einstein condensate of sodium atoms. We show that the number of solitons in the final condensate grows according to a power-law as a function of the rate at which the transition is crossed, consistent with the expectations of the KZM, and provide the first indication of the KZM scaling with the sonic horizon. We support our observations by comparing the estimated speed of the transition front in the gas to the speed of the sonic causal horizon, showing that solitons are produced in a regime of inhomogeneous Kibble-Zurek mechanism. We will address the role of vortex-solitons in our measurements.
Submicron Dropwise Condensation under Superheated and Rarefied Vapor Condition

PubMed Central

Anand, Sushant; Son, Sang Young

2010-01-01

Phase change accompanying conversion of a saturated or superheated vapor in presence of subcooled surfaces is one of the most common occurring phenomena in nature. The mode of phase change which follows such a transformation is dependent upon surface properties like as of contact angle and thermodynamic conditions of the system. In present studies, an experimental approach is used to study the physics behind droplet growth on a partially wetting surface. Superheated vapor at low pressures of 4–5 torr was condensed on subcooled silicon surface with static contact angle as of 60° in absence of non-condensable gases, and the condensation process monitored using Environmental Scanning Electron Microscope (ESEM) with submicroscopic spatial resolution. The condensation process was analyzed in the form of size growth of isolated droplets for before a coalescence event ended the regime of single droplet growth. Droplet growth obtained as a function of time reveals that the rate of growth decreases as the droplet increases in size. This behavior is indicative of an overall droplet growth law existing over larger time scales of which the current observations in their brief time intervals could be fitted in. A theoretical model based on kinetic theory further support the experimental observations indicating a mechanism where growth occurs by interfacial mass transport directly on condensing droplet surface. Evidence was also found which establishes the presence of submicroscopic droplets nucleating and growing in between microscopic droplets for partially wetting case. PMID:20942412
Diffuse CO2 degassing at Vesuvio, Italy

NASA Astrophysics Data System (ADS)

Frondini, Francesco; Chiodini, Giovanni; Caliro, Stefano; Cardellini, Carlo; Granieri, Domenico; Ventura, Guido

2004-10-01

At Vesuvio, a significant fraction of the rising hydrothermal-volcanic fluids is subjected to a condensation and separation process producing a CO2-rich gas phase, mainly expulsed through soil diffuse degassing from well defined areas called diffuse degassing structures (DDS), and a liquid phase that flows towards the outer part of the volcanic cone. A large amount of thermal energy is associated with the steam condensation process and subsequent cooling of the liquid phase. The total amount of volcanic-hydrothermal CO2 discharged through diffuse degassing has been computed through a sequential Gaussian simulation (sGs) approach based on several hundred accumulation chamber measurements and, at the time of the survey, amounted to 151 t d-1. The steam associated with the CO2 output, computed assuming that the original H2O/CO2 ratio of hydrothermal fluids is preserved in fumarolic effluents, is 553 t d-1, and the energy produced by the steam condensation and cooling of the liquid phase is 1.47×1012 J d-1 (17 MW). The location of the CO2 and temperature anomalies show that most of the gas is discharged from the inner part of the crater and suggests that crater morphology and local stratigraphy exert strong control on CO2 degassing and subsurface steam condensation. The amounts of gas and energy released by Vesuvio are comparable to those released by other volcanic degassing areas of the world and their estimates, through periodic surveys of soil CO2 flux, can constitute a useful tool to monitor volcanic activity.
A Robust, Gravity-Insensitive, High-Temperature Condenser for Water Recovery

NASA Technical Reports Server (NTRS)

Chen, Weibo; Conboy, Thomas; Ewert, Michael

2016-01-01

Regenerative life support systems are vital for NASA's future long-duration human space exploration missions. A Heat Melt Compactor (HMC) system is being developed by NASA to dry and compress trash generated during space missions. The resulting water vapor is recovered and separated from the process gas flow by a gravity-insensitive condenser. Creare is developing a high-temperature condenser for this application. The entire condenser is constructed from metals that have excellent resistance to chemical attack from contaminants and is suitable for high-temperature operation. The metal construction and design configuration also offer greatest flexibility for potential coating and regeneration processes to reduce biofilm growth and thus enhancing the reliability of the condenser. The proposed condenser builds on the gravity-insensitive phase separator technology Creare developed for aircraft and spacecraft applications. This paper will first discuss the design requirements for the condenser in an HMC system that will be demonstrated on the International Space Station (ISS). Then, it will present the overall design of the condenser and the preliminary thermal test results of a subscale condenser. Finally, this paper will discuss the predicted performance of the full-size condenser and the development plan to mature the technology and enhance its long-term reliability for a flight system.
Structural phase transition of gold under uniaxial, tensile, and triaxial stresses: An ab initio study

NASA Astrophysics Data System (ADS)

Durandurdu, Murat

2007-07-01

The behavior of gold crystal under uniaxial, tensile, and three different triaxial stresses is studied using an ab initio constant pressure technique within a generalized gradient approximation. Gold undergoes a phase transformation from the face-centered-cubic structure (fcc) to a body-centered-tetragonal (bct) structure having the space group of I4/mmm with the application of uniaxial stress, while it transforms to a face-centered-tetragonal (fct) phase within I4/mmm symmetry under uniaxial tensile loading. Further uniaxial compression of the bct phase results in a symmetry change from I4/mmm to P1 at high stresses and ultimately structural failure around 200.0GPa . For the case of triaxial stresses, gold also converts into a bct state. The critical stress for the fcc-to-bct transformation increases as the ratio of the triaxial stress increases. Both fct and bct phases are elastically unstable.
Mercury recovery from mercury-containing wastes using a vacuum thermal desorption system.

PubMed

Lee, Woo Rim; Eom, Yujin; Lee, Tai Gyu

2017-02-01

Mercury (Hg)-containing waste from various industrial facilities is commonly treated by incineration or stabilization/solidification and retained in a landfill at a managed site. However, when highly concentrated Hg waste is treated using these methods, Hg is released into the atmosphere and soil environment. To eliminate these risks, Hg recovery technology using thermal treatment has been developed and commercialized to recover Hg from Hg-containing waste for safe disposal. Therefore, we developed Hg recovery equipment to treat Hg-containing waste under a vacuum of 6.67kPa (abs) at 400°C and recover the Hg. In addition, the dust generated from the waste was separated by controlling the temperature of the dust filtration unit to 230°C. Additionally, water and Hg vapors were condensed in a condensation unit. The Hg removal rate after waste treatment was 96.75%, and the Hg recovery rate as elemental Hg was 75.23%. Copyright © 2016 Elsevier Ltd. All rights reserved.
Ring-like distribution of constitutive heterochromatin in bovine senescent cells.

PubMed

Pichugin, Andrey; Beaujean, Nathalie; Vignon, Xavier; Vassetzky, Yegor

2011-01-01

Cells that reach "Hayflick limit" of proliferation, known as senescent cells, possess a particular type of nuclear architecture. Human senescent cells are characterized by the presence of highly condensed senescent associated heterochromatin foci (SAHF) that can be detected both by immunostaining for histone H3 three-methylated at lysine 9 (H3K9me3) and by DAPI counterstaining. We have studied nuclear architecture in bovine senescent cells using a combination of immunofluorescence and 3D fluorescent in-situ hybridization (FISH). Analysis of heterochromatin distribution in bovine senescent cells using fluorescent in situ hybridization for pericentric chromosomal regions, immunostaining of H3K9me3, centromeric proteins CENP A/B and DNA methylation showed a lower level of heterochromatin condensation as compared to young cells. No SAHF foci were observed. Instead, we observed fibrous ring-like or ribbon-like heterochromatin patterns that were undetectable with DAPI counterstaining. These heterochromatin fibers were associated with nucleoli. Constitutive heterochromatin in bovine senescent cells is organized in ring-like structures.
Condensation and Vaporization Studies of CH3OH and NH3 Ices: Major Implications for Astrochemistry

NASA Technical Reports Server (NTRS)

Sandford, Scott A.; Allamandola, Louis J.

1993-01-01

In an extension of previously reported work on ices containing H20, CO, CO2, SO2, H2S, and H2, We present measurements of the physical and infrared spectral properties of ices containing CH30H and NH3.The condensation and sublimation behavior of these ice systems is discussed and surface binding energies are presented for all of these molecules. The surface binding energies can be used to calculate the residence times of the molecules on grain surfaces as a function of temperature. It is demonstrated that many of the molecules used to generate radio maps of and probe conditions in dense clouds, for example CO and NH3, will be significantly depleted from the gas phase by condensation onto dust grains. Attempts to derive total column densities solely from radio maps that do not take condensation effects into account may vastly underestimate the true column densities of any given species. Simple CO condensation onto and vaporization off of grains appears to be capable of explaining the observed 87 of gas phase CO in cold, dense molecular cores. This is not the case for NH3, however, where thermal considerations alone predict that all of the NH3 should be condensed onto grains. The fact that some gas phase NH3 is observed indicates that additional desorption processes must be involved. The surface binding energies of CH3OH, in conjunction with this molecule's observed behavior during warm up in H2O-rich ices, is shown to provide an explanation of the large excess of CH3OH seen in many warm, dense molecular cores. The near-infrared spectrum and associated integrated band strengths of CH3OH-containing ice are given, as are middle infrared absorption band strengths for both CH3OH and NH3.
Condensation and vaporization studies of CH3OH and NH3 ices: Major implications for astrochemistry

NASA Technical Reports Server (NTRS)

Sandford, Scott A.; Allamandola, Louis J.

1993-01-01

In an extension of previously reported work on ices containing H2O, CO, CO2, SO2, H2S, and H2, we present measurements of the physical and infrared spectral properties of ices containing CH3OH and NH3. The condensation and sublimation behavior of these ice systems is discussed and surface binding energies are presented for all of these molecules. The surface binding energies can be used to calculate the residence times of the molecules on grain surfaces as a function of temperature. It is demonstrated that many of the molecules used to generate radio maps of and probe conditions in dense clouds, for example CO and NH3, will be significantly depleted from the gas phase by condensation onto dust grains. Attempts to derive total column densities solely from radio maps that do not take condensation effects into account may vastly underestimate the true column densities of any given species. Simple CO condensation onto and vaporization off of grains appears to be capable of explaining the observed depletion of gas phase CO in cold, dense molecular cores. This is not the case for NH3, however, where thermal considerations alone predict that all of the NH3 should be condensed onto grains. The fact that some gas phase NH3 is observed indicates that additional desorption processes must be involved. The surface binding energies of CH3OH, in conjunction with this molecule's observed behavior during warm up in H2O-rich ices, is shown to provide an explanation of the large excess of CH3OH seen in many warm, dense molecular cores. The near-infrared spectrum and associated integrated band strengths of CH3OH-containing ice are given, as are middle infrared absorption band strengths for both CH3OH and NH3.
Deposition Nucleation or Pore Condensation and Freezing?

NASA Astrophysics Data System (ADS)

David, Robert O.; Mahrt, Fabian; Marcolli, Claudia; Fahrni, Jonas; Brühwiler, Dominik; Lohmann, Ulrike; Kanji, Zamin A.

2017-04-01

Ice nucleation plays an important role in moderating Earth's climate and precipitation formation. Over the last century of research, several mechanisms for the nucleation of ice have been identified. Of the known mechanisms for ice nucleation, only deposition nucleation occurs below water saturation. Deposition nucleation is defined as the formation of ice from supersaturated water vapor on an insoluble particle without the prior formation of liquid. However, recent work has found that the efficiency of so-called deposition nucleation shows a dependence on the homogeneous freezing temperature of water even though no liquid phase is presumed to be present. Additionally, the ability of certain particles to nucleate ice more efficiently after being pre-cooled (pre-activation) raises questions on the true mechanism when ice nucleation occurs below water saturation. In an attempt to explain the dependence of the efficiency of so-called deposition nucleation on the onset of homogeneous freezing of liquid water, pore condensation and freezing has been proposed. Pore condensation and freezing suggests that the liquid phase can exist under sub-saturated conditions with respect to liquid in narrow confinements or pores due to the inverse Kelvin effect. Once the liquid-phase condenses, it is capable of nucleating ice either homogeneously or heterogeneously. The role of pore condensation and freezing is assessed in the Zurich Ice Nucleation Chamber, a continuous flow diffusion chamber, using spherical nonporous and mesoporous silica particles. The mesoporous silica particles have a well-defined particle size range of 400 to 600nm with discreet pore sizes of 2.5, 2.8, 3.5 and 3.8nm. Experiments conducted between 218K and 238K show that so-called deposition nucleation only occurs below the homogenous freezing temperature of water and is highly dependent on the presence of pores and their size. The results strongly support pore condensation and freezing, questioning the role of deposition nucleation as an ice nucleation pathway.
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors.

PubMed

Hinton, J P; Thewalt, E; Alpichshev, Z; Mahmood, F; Koralek, J D; Chan, M K; Veit, M J; Dorow, C J; Barišić, N; Kemper, A F; Bonn, D A; Hardy, W N; Liang, Ruixing; Gedik, N; Greven, M; Lanzara, A; Orenstein, J

2016-04-13

In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic "pseudogap" phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp, as a function of temperature and magnetic field in underdoped HgBa2CuO(4+δ) (Hg-1201) and YBa2Cu3O(6+x) (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs.
The rate of quasiparticle recombination probes the onset of coherence in cuprate superconductors

PubMed Central

Hinton, J. P.; Thewalt, E.; Alpichshev, Z.; Mahmood, F.; Koralek, J. D.; Chan, M. K.; Veit, M. J.; Dorow, C. J.; Barišić, N.; Kemper, A. F.; Bonn, D. A.; Hardy, W. N.; Liang, Ruixing; Gedik, N.; Greven, M.; Lanzara, A.; Orenstein, J.

2016-01-01

In the underdoped copper-oxides, high-temperature superconductivity condenses from a nonconventional metallic ”pseudogap” phase that exhibits a variety of non-Fermi liquid properties. Recently, it has become clear that a charge density wave (CDW) phase exists within the pseudogap regime. This CDW coexists and competes with superconductivity (SC) below the transition temperature Tc, suggesting that these two orders are intimately related. Here we show that the condensation of the superfluid from this unconventional precursor is reflected in deviations from the predictions of BSC theory regarding the recombination rate of quasiparticles. We report a detailed investigation of the quasiparticle (QP) recombination lifetime, τqp, as a function of temperature and magnetic field in underdoped HgBa2CuO4+δ (Hg-1201) and YBa2Cu3O6+x (YBCO) single crystals by ultrafast time-resolved reflectivity. We find that τqp(T ) exhibits a local maximum in a small temperature window near Tc that is prominent in underdoped samples with coexisting charge order and vanishes with application of a small magnetic field. We explain this unusual, non-BCS behavior by positing that Tc marks a transition from phase-fluctuating SC/CDW composite order above to a SC/CDW condensate below. Our results suggest that the superfluid in underdoped cuprates is a condensate of coherently-mixed particle-particle and particle-hole pairs. PMID:27071712

Phases and phase transition in insoluble and adsorbed monolayers of amide amphiphiles: Specific characteristics of the condensed phases.

PubMed

Vollhardt, D

2015-08-01

For understanding the role of amide containing amphiphiles in inherently complex biological processes, monolayers at the air-water interface are used as simple biomimetic model systems. The specific characteristics of the condensed phases and phase transition in insoluble and adsorbed monolayers of amide amphiphiles are surveyed to highlight the effect of the chemical structure of the amide amphiphiles on the interfacial interactions in model monolayers. The mesoscopic topography and/or two-dimensional lattice structures of selected amino acid amphiphiles, amphiphilic N-alkylaldonamide, amide amphiphiles with specific tailored headgroups, such as amide amphiphiles based on derivatized ethanolamine, e.g. acylethanolamines (NAEs) and N-,O-diacylethanolamines (DAEs) are presented. Special attention is devoted the dominance of N,O-diacylated ethanolamine in mixed amphiphilic acid amide monolayers. The evidence that a first order phase transition can occur in adsorption layers and that condensed phase domains of mesoscopic scale can be formed in adsorption layers was first obtained on the basis of the experimental characteristics of a tailored amide amphiphile. New thermodynamic and kinetic concepts for the theoretical description of the characteristics of amide amphiphile's monolayers were developed. In particular, the equation of state for Langmuir monolayers generalized for the case that one, two or more phase transitions occur, and the new theory for phase transition in adsorbed monolayers are experimentally confirmed at first by amide amphiphile monolayers. Despite the significant progress made towards the understanding the model systems, these model studies are still limited to transfer the gained knowledge to biological systems where the fundamental physical principles are operative in the same way. The study of biomimetic systems, as described in this review, is only a first step in this direction. Copyright © 2014 Elsevier B.V. All rights reserved.
Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods

NASA Astrophysics Data System (ADS)

Christensen, Anders S.; Kromann, Jimmy C.; Jensen, Jan H.; Cui, Qiang

2017-10-01

To facilitate further development of approximate quantum mechanical methods for condensed phase applications, we present a new benchmark dataset of intermolecular interaction energies in the solution phase for a set of 15 dimers, each containing one charged monomer. The reference interaction energy in solution is computed via a thermodynamic cycle that integrates dimer binding energy in the gas phase at the coupled cluster level and solute-solvent interaction with density functional theory; the estimated uncertainty of such calculated interaction energy is ±1.5 kcal/mol. The dataset is used to benchmark the performance of a set of semi-empirical quantum mechanical (SQM) methods that include DFTB3-D3, DFTB3/CPE-D3, OM2-D3, PM6-D3, PM6-D3H+, and PM7 as well as the HF-3c method. We find that while all tested SQM methods tend to underestimate binding energies in the gas phase with a root-mean-squared error (RMSE) of 2-5 kcal/mol, they overestimate binding energies in the solution phase with an RMSE of 3-4 kcal/mol, with the exception of DFTB3/CPE-D3 and OM2-D3, for which the systematic deviation is less pronounced. In addition, we find that HF-3c systematically overestimates binding energies in both gas and solution phases. As most approximate QM methods are parametrized and evaluated using data measured or calculated in the gas phase, the dataset represents an important first step toward calibrating QM based methods for application in the condensed phase where polarization and exchange repulsion need to be treated in a balanced fashion.
Effects of proton irradiation on a gas phase in which condensation takes place. I Negative Mg-26 anomalies and Al-26. [applied to solar and meteoritic composition

NASA Technical Reports Server (NTRS)

Heymann, D.; Dziczkaniec, M.; Walker, A.; Huss, G.; Morgan, J. A.

1978-01-01

In the present paper, isotopic effects in magnesium generated in a proton-irradiated gas phase are examined, taking only (p,n), (p,d), and (p, alpha) reactions in magnesium, aluminum, and silicon into consideration. In the presence of proton radiation, the three elements are 'removed' from the gas phase by condensation. It is required that a value of Al-26/Al-27 greater than 6 times 10 to the -5th must be reached, consistent with the value deduced by Lee Papanastassiou, and Wasserburg (1976) from their studies of the Allende meteorite. The calculations show that fast aluminum condensation reduces the required proton fluence substantially, that a significant fraction of aluminum remains uncondensed when the above value of the Al-26/Al-27 ratio is reached, that a detectable MG-24 excess is very likely to occur, that detectable negative MG-28 anomalies can be generated, and that proton fluxes and irradiation times can be varied simultaneously, and over a wide range of values, without significant changes in the required proton fluence.
Cluster model studies of anion and molecular specificities via electrospray ionization photoelectron spectroscopy

DOE PAGES

Wang, Xue -Bin

2017-01-06

Ion specificity, a widely observed macroscopic phenomenon in condensed phases and at interfaces, is essentially a fundamental chemical physical issue. We have been investigating such effects using cluster models in an “atom-by-atom” and “molecule-by-molecule” fashion not possible with condensed-phase methods. We use electrospray ionization (ESI) to generate molecular and ionic clusters to simulate key molecular entities involved in local binding regions, and characterize them employing negative ion photoelectron spectroscopy (NIPES). Inter- and intramolecular interactions and binding configurations are directly obtained as functions of cluster size and composition, providing insightful molecular-level description and characterization over the local active sites that playmore » crucial roles in determining solution chemistry and condensed phase phenomena. Finally, the topics covered in this article are relevant to a wide scope of research fields ranging from ion specific effects in electrolyte solutions, ion selectivity/recognition in normal functioning of life, to molecular specificity in aerosol particle formation, as well as in rational material design and synthesis.« less
IR spectral studies of the formation of prebiological organic molecules in ion-bombarded ices

NASA Astrophysics Data System (ADS)

Hudson, R.; Moore, M.

To better understand the formation of C- and CN-containing molecules in cold cosmic environments we have performed a variety of processing experiments on icy mixtures. We will discuss details of condensed-phase synthetic pathways for several acids, alcohols, and aldehydes. For N2 -rich ices containing CH4 , we will show that several CN-bonded acids are easily formed. We will compare carbonic and formic acid production in H O-, CO- and CO2 -dominated ices.2 Condensed-phase pathways for the synthesis of several alcohols including methanol and ethylene glycol, along with several aldehydes including formaldehyde and acetaldehyde, will be discussed. While warming irradiated ices, IR spectra help track the formation of new species from, for example, radical or acid-base reactions, and the loss of species due to vaporization. These experiments demonstrate that condensed-phase reactions lead to cometary and interstellar molecules of varying volatilities. Several newly synthesized species are particularly relevant to recent radio detections, and are of high interest to astronomers and astrobiologists. This research is funded through NRA 344-33-01 and 344-02-57.
[Petrological Analysis of Astrophysical Dust Analog Evolution

NASA Technical Reports Server (NTRS)

Rietmeijer, Frans J. M.

1997-01-01

This project "Petrological analysis of astrophysical dust analog evolution" was initiated to try to understand the vapor phase condensation, and the nature of the reaction products, in circumstellar environments, such as the solar nebula 4,500 Myrs ago, and in the interstellar medium. Telescope-based infrared [IR] spectroscopy offers a broad-scale inventory of the various types of dust in these environments but no details on small-scale variations in terms of chemistry and morphology and petrological phase relationships. Vapor phase condensation in these environments is almost certainly a non-equilibrium process. The main challenge to this research was to document the nature of this process that, based on astrophysical observations, seems to yield compositionally consistent materials. This observation may suggest a predictable character during non-equilibrium condensation. These astrophysical environments include two chemically distinct, that is, oxygen-rich and carbon-rich environments. The former is characterized by silicates the latter by carbon-bearing solids. According to cosmological models of stellar evolution circumstellar dust accreted into protoplanets wherein thermal and/or aqueous processes will alter the dust under initially, non-equilibrium conditions.
Entry into and Release of Solvents by Escherichia coli in an Organic-Aqueous Two-Liquid-Phase System and Substrate Specificity of the AcrAB-TolC Solvent-Extruding Pump

PubMed Central

Tsukagoshi, Norihiko; Aono, Rikizo

2000-01-01

Growth of Escherichia coli is inhibited upon exposure to a large volume of a harmful solvent, and there is an inverse correlation between the degree of inhibition and the log POW of the solvent, where POW is the partition coefficient measured for the partition equilibrium established between the n-octanol and water phases. The AcrAB-TolC efflux pump system is involved in maintaining intrinsic solvent resistance. We inspected the solvent resistance of ΔacrAB and/or ΔtolC mutants in the presence of a large volume of solvent. Both mutants were hypersensitive to weakly harmful solvents, such as nonane (log POW = 5.5). The ΔtolC mutant was more sensitive to nonane than the ΔacrAB mutant. The solvent entered the E. coli cells rapidly. Entry of solvents with a log POW higher than 4.4 was retarded in the parent cells, and the intracellular levels of these solvents were maintained at low levels. The ΔtolC mutant accumulated n-nonane or decane (log POW = 6.0) more abundantly than the parent or the ΔacrAB mutant. The AcrAB-TolC complex likely extrudes solvents with a log POW in the range of 3.4 to 6.0 through a first-order reaction. The most favorable substrates for the efflux system were considered to be octane, heptane, and n-hexane. PMID:10940021
Monoclonal antibody production using a new supermacroporous cryogel bioreactor.

PubMed

Nilsang, Suthasinee; Nandakumar, Kutty Selva; Galaev, Igor Yu; Rakshit, Sudip Kumar; Holmdahl, Rikard; Mattiasson, Bo; Kumar, Ashok

2007-01-01

A supermacroporous cryogel bioreactor has been developed to culture hybridoma cells for long-term continuous production of monoclonal antibodies (mAb). Hybridoma clone M2139, secreting antibodies against J1 epitope (GERGAAGIAGPK; amino acids, 551-564) of collagen type II, are immobilized in the porous bed matrix of a cryogel column (10 mL bed volume). The cells got attached to the matrix within 48 h after inoculation and grew as a confluent sheet inside the cryogel matrix. Cells were in the lag phase for 15 days and secreted mAb into the circulation medium. Glucose consumption and lactic acid production were also monitored, and during the exponential phase (approximately 20 days), the hybridoma cell line consumed 0.75 mM day-1 glucose, produced 2.48 mM day-1 lactic acid, and produced 6.5 microg mL-1 day-1 mAb during the exponential phase. The mAb concentration reached 130 microg mL-1 after continuous run of the cryogel column for 36 days. The yield of the mAb after purification was 67.5 mg L-1, which was three times greater than the mAb yield obtained from T-flask batch cultivation. Even after the exchange of medium reservoir, cells in the cryogel column were still active and had relatively stable mAb production for an extended period of time. The bioreactor was operated continuously for 55 days without any contamination. The results from ELISA as well as arthritis experiments demonstrate that the antibodies secreted by cells grown on the cryogel column did not differ from antibodies purified from the cells grown in commercial CL-1000 culture flasks. Thus, supermacroporous cryogels can be useful as a supporting material for productive hybridoma cell culture. Cells were found to be viable inside the porous matrix of the cryogel during the study period and secreted antibodies continuously. The antibodies thus obtained from the cryogel reactor were found to be functionally active in vivo, as demonstrated by their capacity to induce arthritis in mice.
Vacuum distillation/vapor filtration water recovery, phases 1 and 2

NASA Technical Reports Server (NTRS)

Honegger, R. J.; Remus, G. A.; Krug, E. K.

1973-01-01

The research is reported on the development of an evaporator for vacuum distillation/vapor filtration VD/VF water reclamation system for use on manned space flights. The design, fabrication, and tests of a six-man evaporator are described. It is concluded that: (1) A condenser with an internal rotating impeller and coolant surfaces directly opposite the condensing surfaces is an effective condenser. (2) The VD/VF evaporator, catalyst unit and condenser function satisfactorily based on thermal, mechanical and recovery performance during a 145-hour evaluation test. (3) The quality of recovered water, as measured by analyses for total organic carbon, pH, conductivity, turbidity, and viable bacteria density was within established limits for potability.
Dark solitons in the condensate of exciton polaritons in semiconductor microcavities under nonresonant optical excitation

NASA Astrophysics Data System (ADS)

Demenev, A. A.; Gavrilov, S. S.; Brichkin, A. S.; Larionov, A. V.; Kulakovskii, V. D.

2014-12-01

The first-order spatial correlation function g (1)( r 12) and the polariton density distribution in the condensate of quasi-two-dimensional exciton polaritons formed in a high- Q semiconductor microcavity pillar under nonresonant optical pumping are investigated. It is found that the correlation function in certain regions of the micropillar decreases abruptly with increasing condensate density. It is shown that this behavior of the correlation function is caused by the formation of a localized dark soliton in these regions. A deep minimum of the polariton density and a shift in the phase of the condensate wavefunction by π occur within the soliton localization area.
Dual-species Bose-Einstein condensate of {sup 87}Rb and {sup 133}Cs

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

McCarron, D. J.; Cho, H. W.; Jenkin, D. L.

2011-07-15

We report the formation of a dual-species Bose-Einstein condensate of {sup 87}Rb and {sup 133}Cs in the same trapping potential. Our method exploits the efficient sympathetic cooling of {sup 133}Cs via elastic collisions with {sup 87}Rb, initially in a magnetic quadrupole trap and subsequently in a levitated optical trap. The two condensates each contain up to 2x10{sup 4} atoms and exhibit a striking phase separation, revealing the mixture to be immiscible due to strong repulsive interspecies interactions. Sacrificing all the {sup 87}Rb during the cooling, we create single-species {sup 133}Cs condensates of up to 6x10{sup 4} atoms.
Importance of the gas phase role to the prediction of energetic material behavior: An experimental study

NASA Astrophysics Data System (ADS)

Ali, A. N.; Son, S. F.; Asay, B. W.; Sander, R. K.

2005-03-01

Various thermal (radiative, conductive, and convective) initiation experiments are performed to demonstrate the importance of the gas phase role in combustion modeling of energetic materials (EM). A previously published condensed phase model that includes a predicted critical irradiance above which ignition is not possible is compared to experimental laser ignition results for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and 2,4,6-trinitrotoluene (TNT). Experimental results conflict with the predicted critical irradiance concept. The failure of the model is believed to result from a misconception about the role of the gas phase in the ignition process of energetic materials. The model assumes that ignition occurs at the surface and that evolution of gases inhibits ignition. High speed video of laser ignition, oven cook-off and hot wire ignition experiments captures the ignition of HMX and TNT in the gas phase. A laser ignition gap test is performed to further evaluate the effect of gas phase laser absorption and gas phase disruption on the ignition process. Results indicate that gas phase absorption of the laser energy is probably not the primary factor governing the gas phase ignition observations. It is discovered that a critical gap between an HMX pellet and a salt window of 6mm±0.4mm exists below which ignition by CO2 laser is not possible at the tested irradiances of 29W /cm2 and 38W/cm2 for HMX ignition. These observations demonstrate that a significant disruption of the gas phase, in certain scenarios, will inhibit ignition, independent of any condensed phase processes. These results underscore the importance of gas phase processes and illustrate that conditions can exist where simple condensed phase models are inadequate to accurately predict the behavior of energetic materials.
Sensitivity analysis and economic optimization studies of inverted five-spot gas cycling in gas condensate reservoir

NASA Astrophysics Data System (ADS)

Shams, Bilal; Yao, Jun; Zhang, Kai; Zhang, Lei

2017-08-01

Gas condensate reservoirs usually exhibit complex flow behaviors because of propagation response of pressure drop from the wellbore into the reservoir. When reservoir pressure drops below the dew point in two phase flow of gas and condensate, the accumulation of large condensate amount occurs in the gas condensate reservoirs. Usually, the saturation of condensate accumulation in volumetric gas condensate reservoirs is lower than the critical condensate saturation that causes trapping of large amount of condensate in reservoir pores. Trapped condensate often is lost due to condensate accumulation-condensate blockage courtesy of high molecular weight, heavy condensate residue. Recovering lost condensate most economically and optimally has always been a challenging goal. Thus, gas cycling is applied to alleviate such a drastic loss in resources. In gas injection, the flooding pattern, injection timing and injection duration are key parameters to study an efficient EOR scenario in order to recover lost condensate. This work contains sensitivity analysis on different parameters to generate an accurate investigation about the effects on performance of different injection scenarios in homogeneous gas condensate system. In this paper, starting time of gas cycling and injection period are the parameters used to influence condensate recovery of a five-spot well pattern which has an injection pressure constraint of 3000 psi and production wells are constraint at 500 psi min. BHP. Starting injection times of 1 month, 4 months and 9 months after natural depletion areapplied in the first study. The second study is conducted by varying injection duration. Three durations are selected: 100 days, 400 days and 900 days. In miscible gas injection, miscibility and vaporization of condensate by injected gas is more efficient mechanism for condensate recovery. From this study, it is proven that the application of gas cycling on five-spot well pattern greatly enhances condensate recovery preventing financial, economic and resource loss that previously occurred.
Preemptive vortex-loop proliferation in multicomponent interacting Bose-Einstein condensates

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

Dahl, E. K.; Kragset, S.; Sudboe, A.

2008-04-01

We use analytical arguments and large-scale Monte Carlo calculations to investigate the nature of the phase transitions between distinct complex superfluid phases in a two-component Bose-Einstein condensate when a nondissipative drag between the two components is being varied. We focus on understanding the role of topological defects in various phase transitions and develop vortex-matter arguments, allowing an analytical description of the phase diagram. We find the behavior of fluctuation induced vortex matter to be much more complex and substantially different from that of single-component superfluids. We propose and numerically investigate a drag-induced ''preemptive vortex loop proliferation'' scenario. Such a transitionmore » may be a quite generic feature in many multicomponent systems where symmetry is restored by a gas of several kinds of competing vortex loops.« less
Excitonic instability in optically pumped three-dimensional Dirac materials

NASA Astrophysics Data System (ADS)

Pertsova, Anna; Balatsky, Alexander V.

2018-02-01

Recently it was suggested that transient excitonic instability can be realized in optically pumped two-dimensional (2D) Dirac materials (DMs), such as graphene and topological insulator surface states. Here we discuss the possibility of achieving a transient excitonic condensate in optically pumped three-dimensional (3D) DMs, such as Dirac and Weyl semimetals, described by nonequilibrium chemical potentials for photoexcited electrons and holes. Similar to the equilibrium case with long-range interactions, we find that for pumped 3D DMs with screened Coulomb potential two possible excitonic phases exist, an excitonic insulator phase and the charge density wave phase originating from intranodal and internodal interactions, respectively. In the pumped case, the critical coupling for excitonic instability vanishes; therefore the two phases coexist for arbitrarily weak coupling strengths. The excitonic gap in the charge density wave phase is always the largest one. The competition between screening effects and the increase of the density of states with optical pumping results in a rich phase diagram for the transient excitonic condensate. Based on the static theory of screening, we find that under certain conditions the value of the dimensionless coupling constant screening in 3D DMs can be weaker than in 2D DMs. Furthermore, we identify the signatures of the transient excitonic condensate that could be probed by scanning tunneling spectroscopy, photoemission, and optical conductivity measurements. Finally, we provide estimates of critical temperatures and excitonic gaps for existing and hypothetical 3D DMs.
Anti-CXCL4 monoclonal antibody accelerates telogen to anagen transition and attenuates apoptosis of the hair follicle in mice

PubMed Central

Guan, Wen; Yu, Xiaolan; Li, Jingjing; Deng, Qing; Zhang, Yang; Gao, Jing; Xia, Peng; Yuan, Yunsheng; Gao, Jin; Zhou, Liang; Han, Wei; Yu, Yan

2017-01-01

Although hair loss or alopecia is a common disease, its exact mechanisms are not yet well understood. The present study investigated the hypothesis that the homeostatic regulation of genes during hair regeneration may participate in hair loss, based on the cyclicity of hair growth. A cluster of such genes was identified by an expression gene-array from the dorsal skin in a depilated mouse model, and CXCL4 was identified as a significantly regulated gene during the hair regeneration process. To elucidate the function of CXCL4 in hair growth, CXCL4 activity was blocked by the administration of an anti-CXCL4 monoclonal antibody (mAb). Histomorphometric analysis indicated that anti-CXCL4 mAb induced an earlier anagen phase and delayed hair follicle regression, in contrast with that in the control group. Moreover, CXCL4 mAb upregulated the transcription levels of several hair growth-related genes, including Lef1, Wnt10b, Bmp4 and Bmp2. In addition, CXCL4 mAb increased the levels of the proliferation-related protein PCNA and Bcl-2 during the anagen phase, while it reduced the expression of pro-apoptotic protein Bax and cleaved caspase-3 during the catagen phase. These findings reveal that CXCL4 plays an important role in hair growth, and that blockade of CXCL4 activity promotes hair growth. PMID:28810552
Anti-CXCL4 monoclonal antibody accelerates telogen to anagen transition and attenuates apoptosis of the hair follicle in mice.

PubMed

Guan, Wen; Yu, Xiaolan; Li, Jingjing; Deng, Qing; Zhang, Yang; Gao, Jing; Xia, Peng; Yuan, Yunsheng; Gao, Jin; Zhou, Liang; Han, Wei; Yu, Yan

2017-08-01

Although hair loss or alopecia is a common disease, its exact mechanisms are not yet well understood. The present study investigated the hypothesis that the homeostatic regulation of genes during hair regeneration may participate in hair loss, based on the cyclicity of hair growth. A cluster of such genes was identified by an expression gene-array from the dorsal skin in a depilated mouse model, and CXCL4 was identified as a significantly regulated gene during the hair regeneration process. To elucidate the function of CXCL4 in hair growth, CXCL4 activity was blocked by the administration of an anti-CXCL4 monoclonal antibody (mAb). Histomorphometric analysis indicated that anti-CXCL4 mAb induced an earlier anagen phase and delayed hair follicle regression, in contrast with that in the control group. Moreover, CXCL4 mAb upregulated the transcription levels of several hair growth-related genes, including Lef1, Wnt10b, Bmp4 and Bmp2. In addition, CXCL4 mAb increased the levels of the proliferation-related protein PCNA and Bcl-2 during the anagen phase, while it reduced the expression of pro-apoptotic protein Bax and cleaved caspase-3 during the catagen phase. These findings reveal that CXCL4 plays an important role in hair growth, and that blockade of CXCL4 activity promotes hair growth.
Condensation to a strongly correlated dark fluid of two dimensional dipolar excitons

NASA Astrophysics Data System (ADS)

Mazuz-Harpaz, Yotam; Cohen, Kobi; Rapaport, Ronen

2017-08-01

Recently we reported on the condensation of cold, electrostatically trapped dipolar excitons in GaAs bilayer heterostructure into a new, dense and dark collective phase. Here we analyze and discuss in detail the experimental findings and the emerging evident properties of this collective liquid-like phase. We show that the phase transition is characterized by a sharp increase of the number of non-emitting dipoles, by a clear contraction of the fluid spatial extent into the bottom of the parabolic-like trap, and by spectral narrowing. We extract the total density of the condensed phase which we find to be consistent with the expected density regime of a quantum liquid. We show that there are clear critical temperature and excitation power onsets for the phase transition and that as the power further increases above the critical power, the strong darkening is reduced down until no clear darkening is observed. At this point another transition appears which we interpret as a transition to a strongly repulsive yet correlated e-h plasma. Based on the experimental findings, we suggest that the physical mechanism that may be responsible for the transition is a dynamical final-state stimulation of the dipolar excitons to their dark spin states, which have a long lifetime and thus support the observed sharp increase in density. Further experiments and modeling will hopefully be able to unambiguously identify the physical mechanism behind these recent observations.
Visualization of a stable intermediate phase in photoinduced metal-to-insulator transition in manganites

NASA Astrophysics Data System (ADS)

Lin, Hanxuan; Liu, Hao; Bai, Yu; Miao, Tian; Yu, Yang; Zhu, Yinyan; Chen, Hongyan; Kou, Yunfang; Niu, Jiebin; Wang, Wenbin; Yin, Lifeng; Shen, Jian

First order metal-insulator transition, accounting for various intriguing phenomena, is one of the most important phase transitions in condensed matter systems. Aside from the initial and final states, i.e. the metallic and insulating phases, no stable intermediate phase has been experimentally identified in such first order phase transition, though some transient phases do exist at the ultrafast time scale. Here, using our unique low-temperature, high-field magnetic force microscopy with photoexcitation, we directly observed a stable intermediate phase emerging and mediating the photoinduced first order metal-insulator transition in manganites. This phase is characteristic of low net magnetization and high resistivity. Our observations unveil the microscopic details of the photoinduced metal-insulator transition in manganites, which may be insightful to study first order metal-insulator transition in other condensed matter systems. This work was supported by National Key Research Program of China (2016YFA0300702), National Basic Research Program of China (973 Program) under the Grant No. 2013CB932901 and 2014CB921104; National Natural Science Foundation of China (11274071, 11504053).
Self-cleaning of superhydrophobic surfaces by self-propelled jumping condensate

PubMed Central

Wisdom, Katrina M.; Qu, Xiaopeng; Liu, Fangjie; Watson, Gregory S.; Chen, Chuan-Hua

2013-01-01

The self-cleaning function of superhydrophobic surfaces is conventionally attributed to the removal of contaminating particles by impacting or rolling water droplets, which implies the action of external forces such as gravity. Here, we demonstrate a unique self-cleaning mechanism whereby the contaminated superhydrophobic surface is exposed to condensing water vapor, and the contaminants are autonomously removed by the self-propelled jumping motion of the resulting liquid condensate, which partially covers or fully encloses the contaminating particles. The jumping motion off the superhydrophobic surface is powered by the surface energy released upon coalescence of the condensed water phase around the contaminants. The jumping-condensate mechanism is shown to spontaneously clean superhydrophobic cicada wings, where the contaminating particles cannot be removed by gravity, wing vibration, or wind flow. Our findings offer insights for the development of self-cleaning materials. PMID:23630277

Method and apparatus for maintaining multi-component sample gas constituents in vapor phase during sample extraction and cooling

DOEpatents

Farthing, William Earl [Pinson, AL; Felix, Larry Gordon [Pelham, AL; Snyder, Todd Robert [Birmingham, AL

2008-02-12

An apparatus and method for diluting and cooling that is extracted from high temperature and/or high pressure industrial processes. Through a feedback process, a specialized, CFD-modeled dilution cooler is employed along with real-time estimations of the point at which condensation will occur within the dilution cooler to define a level of dilution and diluted gas temperature that results in a gas that can be conveyed to standard gas analyzers that contains no condensed hydrocarbon compounds or condensed moisture.
Method and apparatus maintaining multi-component sample gas constituents in vapor phase during sample extraction and cooling

DOEpatents

Farthing, William Earl; Felix, Larry Gordon; Snyder, Todd Robert

2009-12-15

An apparatus and method for diluting and cooling that is extracted from high temperature and/or high pressure industrial processes. Through a feedback process, a specialized, CFD-modeled dilution cooler is employed along with real-time estimations of the point at which condensation will occur within the dilution cooler to define a level of dilution and diluted gas temperature that results in a gas that can be conveyed to standard gas analyzers that contains no condensed hydrocarbon compounds or condensed moisture.
Creation of long-term coherent optical memory via controlled nonlinear interactions in Bose-Einstein condensates.

PubMed

Zhang, Rui; Garner, Sean R; Hau, Lene Vestergaard

2009-12-04

A Bose-Einstein condensate confined in an optical dipole trap is used to generate long-term coherent memory for light, and storage times of more than 1 s are observed. Phase coherence of the condensate as well as controlled manipulations of elastic and inelastic atomic scattering processes are utilized to increase the storage fidelity by several orders of magnitude over previous schemes. The results have important applications for creation of long-distance quantum networks and for generation of entangled states of light and matter.
Quantum noise of a Bose-Einstein condensate in an optical cavity, correlations, and entanglement

NASA Astrophysics Data System (ADS)

Szirmai, G.; Nagy, D.; Domokos, P.

2010-04-01

A Bose-Einstein condensate of ultracold atoms inside the field of a laser-driven optical cavity exhibits dispersive optical bistability. We describe this system by using mean-field approximation and by analyzing the correlation functions of the linearized quantum fluctuations around the mean-field solution. The entanglement and the statistics of the atom-field quadratures are given in the stationary state. It is shown that the mean-field solution, that is, the Bose-Einstein condensate, is robust against entanglement generation for most of the phase diagram.
Nanoscale Structure and Interaction of Compact Assemblies of Carbon Nano-Materials

NASA Astrophysics Data System (ADS)

Timsina, Raju; Qiu, Xiangyun

Carbon-based nano-materials (CNM) are a diverse family of multi-functional materials under research and development world wide. Our work is further motivated by the predictive power of the physical understanding of the underlying structure-interaction-function relationships. Here we present results form recent studies of the condensed phases of several model CNMs in complexation with biologically derived molecules. Specifically, we employ X-ray diffraction (XRD) to determine nanoscale structures and use the osmotic stress method to quantify their interactions. The systems under investigation are dsDNA-dispersed carbon nanotubes (dsDNA-CNT), bile-salt-dispersed carbon nanotubes, and surfactant-assisted assemblies of graphene oxides. We found that salt and molecular crowding are both effective in condensing CNMs but the resultant structures show disparate phase behaviors. The molecular interactions driving the condensation/assembly sensitively depend on the nature of CNM complex surface chemistry and range from hydrophobic to electrostatic to entropic forces.
Calorimetry of a Bose–Einstein-condensed photon gas

PubMed Central

Damm, Tobias; Schmitt, Julian; Liang, Qi; Dung, David; Vewinger, Frank; Weitz, Martin; Klaers, Jan

2016-01-01

Phase transitions, as the condensation of a gas to a liquid, are often revealed by a discontinuous behaviour of thermodynamic quantities. For liquid helium, for example, a divergence of the specific heat signals the transition from the normal fluid to the superfluid state. Apart from liquid helium, determining the specific heat of a Bose gas has proven to be a challenging task, for example, for ultracold atomic Bose gases. Here we examine the thermodynamic behaviour of a trapped two-dimensional photon gas, a system that allows us to spectroscopically determine the specific heat and the entropy of a nearly ideal Bose gas from the classical high temperature to the Bose-condensed quantum regime. The critical behaviour at the phase transition is clearly revealed by a cusp singularity of the specific heat. Regarded as a test of quantum statistical mechanics, our results demonstrate a quantitative agreement with its predictions at the microscopic level. PMID:27090978
Switching moving boundary models for two-phase flow evaporators and condensers

NASA Astrophysics Data System (ADS)

Bonilla, Javier; Dormido, Sebastián; Cellier, François E.

2015-03-01

The moving boundary method is an appealing approach for the design, testing and validation of advanced control schemes for evaporators and condensers. When it comes to advanced control strategies, not only accurate but fast dynamic models are required. Moving boundary models are fast low-order dynamic models, and they can describe the dynamic behavior with high accuracy. This paper presents a mathematical formulation based on physical principles for two-phase flow moving boundary evaporator and condenser models which support dynamic switching between all possible flow configurations. The models were implemented in a library using the equation-based object-oriented Modelica language. Several integrity tests in steady-state and transient predictions together with stability tests verified the models. Experimental data from a direct steam generation parabolic-trough solar thermal power plant is used to validate and compare the developed moving boundary models against finite volume models.
Visualization of various working fluids flow regimes in gravity heat pipe

NASA Astrophysics Data System (ADS)

Nemec, Patrik

Heat pipe is device working with phase changes of working fluid inside hermetically closed pipe at specific pressure. The phase changes of working fluid from fluid to vapour and vice versa help heat pipe to transport high heat flux. Amount of heat flux transferred by heat pipe, of course depends on kind of working fluid. The article deal about visualization of various working fluids flow regimes in glass gravity heat pipe by high speed camera and processes casing inside during heat pipe operation. Experiment working fluid flow visualization is performed with two glass heat pipes with different inner diameter (13 mm and 22 mm) filled with water, ethanol and fluorinert FC 72. The working fluid flow visualization explains the phenomena as a working fluid boiling, nucleation of bubbles, and vapour condensation on the wall, vapour and condensate flow interaction, flow down condensate film thickness on the wall occurred during the heat pipe operation.
Analysis of a Flooded Heat Exchanger

ERIC Educational Resources Information Center

Fink, Aaron H.; Luyben, William L.

2015-01-01

Flooded heat exchangers are often used in industry to reduce the required heat-transfer area and the size of utility control valves. These units involve a condensing vapor on the hot side that accumulates as a liquid phase in the lower part of the vessel. The heat transfer occurs mostly in the vapor space, but the condensate becomes somewhat…
Daily Elevations in Dissociative Absorption and Depersonalization in a Nonclinical Sample Are Related to Daily Stress and Psychopathological Symptoms.

PubMed

Soffer-Dudek, Nirit

2017-01-01

Dissociative experiences are associated with several psychopathological symptoms and are a hindrance to therapeutic gain. Depersonalization-derealization (DEP-DER) is positively associated with stress and anxiety, while absorption and imaginative involvement (ABS), a tendency for total, immersed attention, is commonly referred to as nonpathological dissociation, although it is positively associated with obsessive-compulsive (OC) symptoms. Previous studies in the field have been mainly cross-sectional. The present study aimed to examine these associations rigorously and attempted to determine directionality between dissociation and distress. The current study employed both variable-centered (cross-sectional) and person-centered (longitudinal, within-subjects) analyses of the associations of DEP-DER and ABS with distress. Undergraduate students (N = 184) completed trait questionnaires on dissociation, stress, anxiety, depression, and OC symptoms, and n = 78 also completed questionnaires assessing the same constructs daily for 14 days. Multiple regression and multilevel modeling analyses were conducted. In the cross-sectional phase, DEP-DER was uniquely positively related to anxiety and OC symptoms, and ABS was uniquely positively related to OC symptoms. In the daily diary phase, increases in DEP-DER were related to increases in anxiety, depression, OC symptoms, and stress, while increases in ABS were related to increases in OC symptoms and stress. In addition, time-lag analysis showed that ABS tended to temporally precede OC. ABS foretold increases in OC symptoms, at least in this nonclinical sample. Future studies on clinical samples should explore whether ABS should be referred to as "nonpathological" and its possible role in the development or maintenance of clinical-level OCD.
Vortex phase diagram of the layered superconductor Cu0.03TaS2 for H \\parallel c

NASA Astrophysics Data System (ADS)

Zhu, X. D.; Lu, J. C.; Sun, Y. P.; Pi, L.; Qu, Z.; Ling, L. S.; Yang, Z. R.; Zhang, Y. H.

2010-12-01

The magnetization and anisotropic electrical transport properties have been measured in high quality Cu0.03TaS2 single crystals. A pronounced peak effect has been observed, indicating that high quality and homogeneity are vital to the peak effect. A kink has been observed in the magnetic field, H, dependence of the in-plane resistivity ρab for H\\parallel c , which corresponds to a transition from activated to diffusive behavior of the vortex liquid phase. In the diffusive regime of the vortex liquid phase, the in-plane resistivity ρab is proportional to H0.3, which does not follow the Bardeen-Stephen law for free flux flow. Finally, a simplified vortex phase diagram of Cu0.03TaS2 for H \\parallel c is given.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Bandhauer, Todd; Deri, Robert J.; Elmer, John W.

A laser diode package includes a heat pipe having a fluid chamber enclosed in part by a heat exchange wall for containing a fluid. Wicking channels in the fluid chamber is adapted to wick a liquid phase of the fluid from a condensing section of the heat pipe to an evaporating section of the heat exchanger, and a laser diode is connected to the heat exchange wall at the evaporating section of the heat exchanger so that heat produced by the laser diode is removed isothermally from the evaporating section to the condensing section by a liquid-to-vapor phase change ofmore » the fluid.« less
Quantum rotor model for a Bose-Einstein condensate of dipolar molecules.

PubMed

Armaitis, J; Duine, R A; Stoof, H T C

2013-11-22

We show that a Bose-Einstein condensate of heteronuclear molecules in the regime of small and static electric fields is described by a quantum rotor model for the macroscopic electric dipole moment of the molecular gas cloud. We solve this model exactly and find the symmetric, i.e., rotationally invariant, and dipolar phases expected from the single-molecule problem, but also an axial and planar nematic phase due to many-body effects. Investigation of the wave function of the macroscopic dipole moment also reveals squeezing of the probability distribution for the angular momentum of the molecules.
Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

NASA Astrophysics Data System (ADS)

Tarumi, Moto; Nakai, Hiromi

2018-05-01

This letter proposes an approximate treatment of the harmonic solvation model (HSM) assuming the solute to be a rigid body (RB-HSM). The HSM method can appropriately estimate the Gibbs free energy for condensed phases even where an ideal gas model used by standard quantum chemical programs fails. The RB-HSM method eliminates calculations for intra-molecular vibrations in order to reduce the computational costs. Numerical assessments indicated that the RB-HSM method can evaluate entropies and internal energies with the same accuracy as the HSM method but with lower calculation costs.
Condensed-Phase Processes during Solid Propellant Combustion. 3. Preliminary Depth-Profiling Studies on XM39, JA2, M9, M30, and HMX2

DTIC Science & Technology

1994-01-01

are listed in Schroeder et al. (1992). Wilmot et al. (1981) and Sharma et al. (1991) describe the chemical analysis of the burned surface of nitrate...below the surface (spectrum(b)) and are totally absent from the spectrum(c) of the region 40-80 pm below the surface CF (spectrum(d)). This suggests...Proving Ground, MD, May 1992. (AD-A250 799) Sharma, J., G. B. Wilmot , A. A. Campolattaro, and F. Santiago. "XPS Study of Condensed Phase Combustion in
Some experiments related to L-star instability in rocket motors

NASA Technical Reports Server (NTRS)

Kumar, R. N.; Mcnamara, R. P.

1973-01-01

The influence of condensed phase heterogeneity on the L-star instability of nonmetallized AP/PBAN propellants is explored using four propellants (with monomodal AP particle distributions having 50 per cent weight average points at 11, 39.5, 175, and 350 microns). An economical firing program is used. One-dimensional nature of the Helmholtz mode and the complex nature of the chuff mode are revealed through color movies. The stability boundary on the L-star pressure plot is found to be parabolic. Frequency correlations and many other features reveal the important role of condensed phase details in propellant combustion.
Dynamic Stabilization of a Quantum Many-Body Spin System

NASA Astrophysics Data System (ADS)

Hoang, T. M.; Gerving, C. S.; Land, B. J.; Anquez, M.; Hamley, C. D.; Chapman, M. S.

2013-08-01

We demonstrate dynamic stabilization of a strongly interacting quantum spin system realized in a spin-1 atomic Bose-Einstein condensate. The spinor Bose-Einstein condensate is initialized to an unstable fixed point of the spin-nematic phase space, where subsequent free evolution gives rise to squeezing and quantum spin mixing. To stabilize the system, periodic microwave pulses are applied that rotate the spin-nematic many-body fluctuations and limit their growth. The stability diagram for the range of pulse periods and phase shifts that stabilize the dynamics is measured and compares well with a stability analysis.
Abnormal IgG4 antibody response to aeroallergens in allergic patients.

PubMed

Jeannin, P; Delneste, Y; Tillie-Leblond, I; Wallaert, B; carlier, A; Pestel, J; Tonnel, A B

1994-01-01

Various studies have suggested the involvement of immunoglobulin G4 (IgG4) antibodies (Ab) in the physiopathology of allergic disorders. Recently, an abnormal IgG4 Ab production in response to immunization has been reported in some atopic patients. Thus, in order to evidence in allergic patients, a potential abnormal IgG4 Ab response to aeroallergens following natural exposure, we compared, in 34 patients sensitive to Dermatophagoides pteronyssinus and in 16 healthy subjects, the IgG4 Ab response to D. pteronyssinus, grass pollen and cat dander, using a solid-phase radioimmunoassay. Since some patients were also sensitive to grass pollen and/or to cat dander, we analyzed, in all patients, the IgG4 Ab responses both towards the allergen(s) they were sensitive to (sensitizing allergen) or not (unrelated allergen). The results showed that 90% of the patients produced levels of antisensitizing allergen(s) IgG4 Ab significantly higher than the controls; this IgG4 Ab response was correlated with the corresponding specific IgE Ab level. In addition, among these patients, around 40% presented high levels of IgG4 Ab to the unrelated allergen(s). Thus, in allergic patients, while specific IgE Ab define the nature of the sensitizing allergen, the presence of IgG4 Ab directed against various allergens seems in relation with an abnormal isotype regulation associated with atopic disorders.
Development and evaluation of the aerosol dynamics and gas phase chemistry model ADCHEM

NASA Astrophysics Data System (ADS)

Roldin, P.; Swietlicki, E.; Schurgers, G.; Arneth, A.; Lehtinen, K. E. J.; Boy, M.; Kulmala, M.

2011-06-01

The aim of this work was to develop a model suited for detailed studies of aerosol dynamics, gas and particle phase chemistry within urban plumes, from local scale (1 × 1 km2) to regional scale. This article describes and evaluates the trajectory model for Aerosol Dynamics, gas and particle phase CHEMistry and radiative transfer (ADCHEM). The model treats both vertical and horizontal dispersion perpendicular to an air mass trajectory (2-space dimensions). The Lagrangian approach enables a more detailed representation of the aerosol dynamics, gas and particle phase chemistry and a finer spatial and temporal resolution compared to that of available regional 3D-CTMs. These features make it among others well suited for urban plume studies. The aerosol dynamics model includes Brownian coagulation, dry deposition, wet deposition, in-cloud processing, condensation, evaporation, primary particle emissions and homogeneous nucleation. The organic mass partitioning was either modeled with a 2-dimensional volatility basis set (2D-VBS) or with the traditional two-product model approach. In ADCHEM these models consider the diffusion limited and particle size dependent condensation and evaporation of 110 and 40 different organic compounds respectively. The gas phase chemistry model calculates the gas phase concentrations of 61 different species, using 130 different chemical reactions. Daily isoprene and monoterpene emissions from European forests were simulated separately with the vegetation model LPJ-GUESS, and included as input to ADCHEM. ADCHEM was used to simulate the ageing of the urban plumes from the city of Malmö in southern Sweden (280 000 inhabitants). Several sensitivity tests were performed concerning the number of size bins, size structure method, aerosol dynamic processes, vertical and horizontal mixing, coupled or uncoupled condensation and the secondary organic aerosol formation. The simulations show that the full-stationary size structure gives accurate results with little numerical diffusion when more than 50 size bins are used between 1.5 and 2500 nm, while the moving-center method is preferable when only a few size bins are selected. The particle number size distribution in the center of the urban plume from Malmö was mainly affected by dry deposition, coagulation and vertical dilution. The modeled PM2.5 mass was dominated by organic material, nitrate, sulfate and ammonium. If the condensation of HNO3 and NH3 was treated as a coupled process (pH independent) the model gave lower nitrate PM2.5 mass than if considering uncoupled condensation. Although the time of ageing from that SOA precursors are emitted until condensable products are formed is substantially different with the 2D-VBS and two product model, the models gave similar total organic mass concentrations.
Practical method development for the separation of monoclonal antibodies and antibody-drug-conjugate species in hydrophobic interaction chromatography, part 1: optimization of the mobile phase.

PubMed

Rodriguez-Aller, Marta; Guillarme, Davy; Beck, Alain; Fekete, Szabolcs

2016-01-25

The goal of this work is to provide some recommendations for method development in HIC using monoclonal antibodies (mAbs) and antibody-drug conjugates (ADCs) as model drug candidates. The effects of gradient steepness, mobile phase pH, salt concentration and type, as well as organic modifier were evaluated for tuning selectivity and retention in HIC. Except the nature of the stationary phase, which was not discussed in this study, the most important parameter for modifying selectivity was the gradient steepness. The addition of organic solvent (up to 15% isopropanol) in the mobile phase was also found to be useful for mAbs analysis, since it could provide some changes in elution order, in some cases. On the contrary, isopropanol was not beneficial with ADCs, since the most hydrophobic DAR species (DAR6 and DAR8) cannot be eluted from the stationary phase under these conditions. This study also illustrates the possibility to perform HIC method development using optimization software, such as Drylab. The optimum conditions suggested by the software were tested using therapeutic mAbs and commercial cysteine linked ADC (brentuximab-vedotin) and the average retention time errors between predicted and experimental retention times were ∼ 1%. Copyright © 2015 Elsevier B.V. All rights reserved.

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Sample records for condensed phase ab

Abstract