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Journal articles on the topic 'First-principles molecular dynamics calculations'

Author: Grafiati

Published: 28 May 2022

Last updated: 31 July 2025

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1

INAGAKI, Kouji. "First-Principles Molecular-Dynamics Calculations in Precision Engineering." Journal of the Japan Society for Precision Engineering 79, no. 9 (2013): 836–39. http://dx.doi.org/10.2493/jjspe.79.836.

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2

INAGAKI, Kouji. "First-Principles Molecular-Dynamics Calculations in Precision Engineering." Journal of the Japan Society for Precision Engineering 79, no. 10 (2013): 917–20. http://dx.doi.org/10.2493/jjspe.79.917.

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3

Tse, John S., Niall J. English, Ketao Yin, and T. Iitaka. "Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations." Journal of Physical Chemistry C 122, no. 20 (2018): 10682–90. http://dx.doi.org/10.1021/acs.jpcc.8b00880.

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4

Sankey, Otto F., Gary B. Adams, Xudong Weng, et al. "First-principles electronic structure calculations with molecular dynamics made easy." Superlattices and Microstructures 10, no. 4 (1991): 407–14. http://dx.doi.org/10.1016/0749-6036(91)90300-g.

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5

Entel, P., R. Meyer, K. Kadau, H. C. Herper, and E. Hoffmann. "Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations." European Physical Journal B 5, no. 3 (1998): 379–88. http://dx.doi.org/10.1007/s100510050457.

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6

Mugnai, Martina, Gianni Cardini, and Vincenzo Schettino. "High pressure reactivity of propene by first principles molecular dynamics calculations." Journal of Chemical Physics 120, no. 11 (2004): 5327–33. http://dx.doi.org/10.1063/1.1647051.

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7

Yoshio, Satoshi, Kenji Adachi, and Momoji Kubo. "Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations." Journal of Applied Physics 126, no. 7 (2019): 073101. http://dx.doi.org/10.1063/1.5097416.

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8

Chibisov, Andrey N. "Phase Transformation in Titanium Nanoparticles from First Principles." Solid State Phenomena 213 (March 2014): 42–46. http://dx.doi.org/10.4028/www.scientific.net/ssp.213.42.

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We have used molecular dynamics and first-principles calculations to investigate the structure and agglomeration of Ti nanoparticles. The results indicate that Ti nanoclusters undergo a phase transition with a change of point group symmetry. In addition, we found that titanium nanocluster growth occurred along the [0001] direction.

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9

Uehara, K., M. Ishitobi, T. Oda, and Y. Hiwatari. "First-Principles Molecular Dynamics Calculation of Selenium Clusters." Molecular Simulation 18, no. 6 (1997): 385–94. http://dx.doi.org/10.1080/08927029708024132.

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10

Sot, Robert, and Jacek Piechota. "First Principles Study of Al(100) Twisted Interfaces." Solid State Phenomena 129 (November 2007): 131–36. http://dx.doi.org/10.4028/www.scientific.net/ssp.129.131.

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First principles density functional calculations have been performed for a number of Al(100) twisted interfaces with the purpose to investigate the most stable atomic structures. Orientation dependence of interface energy normalized to bulk is established and discussed. The obtained results can be used to model grain growth in molecular dynamics studies.

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11

Ono, Shigeaki. "First-Principles Molecular Dynamics Calculations of the Equation of State for Tantalum." International Journal of Molecular Sciences 10, no. 10 (2009): 4342–51. http://dx.doi.org/10.3390/ijms10104342.

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12

Malyi, Oleksandr I., Vadym V. Kulish та Clas Persson. "In search of new reconstructions of (001) α-quartz surface: a first principles study". RSC Adv. 4, № 98 (2014): 55599–603. http://dx.doi.org/10.1039/c4ra10726h.

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13

Huang, Liping, Murat Durandurdu, and John Kieffer. "New B2O3 Crystals Predicted from Concurrent Molecular Dynamics Simulations and First-Principles Calculations." Journal of Physical Chemistry C 111, no. 37 (2007): 13712–20. http://dx.doi.org/10.1021/jp0735583.

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14

Lin, Shuying, Linbing Jiang, Baoliang Zhang, et al. "Hydrogen diffusion in yttrium hydrides: First-principles calculations and machine learning molecular dynamics." International Journal of Hydrogen Energy 103 (February 2025): 99–110. https://doi.org/10.1016/j.ijhydene.2025.01.179.

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15

Smargiassi, Enrico, and Paul A. Madden. "Free-energy calculations in solids from first-principles molecular dynamics: Vacancy formation in sodium." Physical Review B 51, no. 1 (1995): 117–28. http://dx.doi.org/10.1103/physrevb.51.117.

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16

Ingale, Nilesh, Ravinder Konda, and Ajay Chaudhari. "Gas sensing properties of organotitanium complex from first principles calculations and molecular dynamics simulations." Chemical Physics Letters 706 (August 2018): 247–54. http://dx.doi.org/10.1016/j.cplett.2018.06.016.

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17

Ojha, Deepak, and Amalendu Chandra. "Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations." Physical Chemistry Chemical Physics 21, no. 12 (2019): 6485–98. http://dx.doi.org/10.1039/c8cp07121g.

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The temperature dependence of the vibrational spectral diffusion of OD modes in liquid water is investigated through calculations of vibrational echo spectral observables from first principles molecular dynamics.

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18

Tomar, Vikas. "First Principles Calculations of Interfaces in Ultra High Temperature Ceramics." Advances in Science and Technology 89 (October 2014): 100–108. http://dx.doi.org/10.4028/www.scientific.net/ast.89.100.

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This work focuses on understanding the influence of temperature on correlations between thermal conduction and mechanical strength in material interfaces including a high temperature material interface. Analyses examine single crystal ZrB2, single crystal SiC, and a <0001>-<111> ZrB2-SiC interface using a framework based on Car Parrinello molecular dynamics (CPMD)ab-initiosimulation method from 500 K to 2500 K. Analyses indicate that the strength reduction with increase in temperature is strongly correlated to phonon and electron thermal diffusivity change. With increase in tempera

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19

Hu, Xiao, Jörg Schuster, Stefan E. Schulz, and Thomas Gessner. "Surface chemistry of copper metal and copper oxide atomic layer deposition from copper(ii) acetylacetonate: a combined first-principles and reactive molecular dynamics study." Physical Chemistry Chemical Physics 17, no. 40 (2015): 26892–902. http://dx.doi.org/10.1039/c5cp03707g.

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Atomistic mechanisms for the atomic layer deposition using the Cu(acac)<sub>2</sub> (acac = acetylacetonate) precursor are studied using first-principles calculations and reactive molecular dynamics simulations.

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20

Benco, Ľubomír, Thomas Demuth, and François Hutschka. "Catalyic conversion of hydrocarbons in zeolites from first principles." Pure and Applied Chemistry 74, no. 11 (2002): 2097–100. http://dx.doi.org/10.1351/pac200274112097.

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The application of the density functional techniques to processes of the conversion of hydrocarbons in zeolites has been reviewed. The conversion of hydrocarbons over zeolites is an important industrial process. The microscopic steps of the conversion, however, are still not satisfactorily understood. In order to examine reaction pathways, both static and molecular dynamics density functional theory (DFT) calculations have been performed. Simulated structural and spectral properties compare reasonably with experimental data. Comparison of energies of physisorption and chemisorption indicates p

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21

Maung, Aung Phone, and Chung Hao Hsu. "A Study on Phonon-Mediated Thermal Transport and Lattice Thermal Conductivity Prediction Using First-Principles Calculations." Key Engineering Materials 847 (June 2020): 120–26. http://dx.doi.org/10.4028/www.scientific.net/kem.847.120.

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The systematic theoretical approaches and atomistic simulation programs to predict thermal properties of crystalline nanostructured materials within first-principles framework are studied here. Recent progress in computational power has enabled an accurate and reliable way to investigate nanoscale thermal transport in crystalline materials using first-principles based calculations. Extracting a large set of anharmonic force constants with low computational effort remains a big challenge in lattice dynamics and condensed-matter physics. This paper focuses on recent progress in first-principles

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22

Le Barbu-Debus, Katia, Arne Scherrer, Aude Bouchet, Daniel Sebastiani, Rodolphe Vuilleumier, and Anne Zehnacker. "Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol." Physical Chemistry Chemical Physics 20, no. 21 (2018): 14635–46. http://dx.doi.org/10.1039/c8cp01695j.

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23

Yuan, Sheng, Ying Wan, Li Wang, et al. "Molecular mechanism of elemental sulfur dissolution in H₂S under stratal conditions." RSC Advances 14, no. 24 (2024): 17184–94. http://dx.doi.org/10.1039/d4ra01764a.

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This work employs first-principles calculations and molecular dynamics simulations to study the dissolution of sulfur allotrope SN (N = 2, 4, 6 and 8) in H2S, aiding in controlling sulfur deposition in high-sulfur gas development.

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24

Tawara, Arihiro, Tomofumi Tada, and Satoshi Watanabe. "Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution: First Principles Calculations." e-Journal of Surface Science and Nanotechnology 8 (2010): 38–43. http://dx.doi.org/10.1380/ejssnt.2010.38.

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25

Warren, Michele C., Graeme J. Ackland, Bijaya B. Karki, and Stewart J. Clark. "Phase transitions in silicate perovskites from first principles." Mineralogical Magazine 62, no. 5 (1998): 585–98. http://dx.doi.org/10.1180/002646198547981.

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AbstractThe equilibrium structures of cubic, tetragonal and orthorhombic phases of magnesium silicate perovskite are found from first principles electronic structure calculations. Zone centre and zone boundary phonons of each phase are also calculated from ab initio forces from finite displacments, and phase transitions between the phases are analysed in terms of phonon instabilities, and coupling between modes. Both the cubic and tetragonal phases have strongly unstable modes dominated by rotation of the SiO6 octahedra, which freeze in to ultimately form the orthorhombic phase. First prinicip

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26

Sigdel, Roshan, Jhulan Powrel, Nurapati Pantha, and Narayan Prasad Adhikari. "Multiscale study of interaction between SARS-CoV-2 protein and human receptor complex." BIBECHANA 22, no. 2 (2025): 159–70. https://doi.org/10.3126/bibechana.v22i2.75792.

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This study explores the binding mechanism of key binding pockets (S19 Q24 A475 and T500 R357) in the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) spike protein and the Human Angiotensin-Converting Enzyme 2 (hACE2) receptor complex using molecular dynamics (MD) simulations and first-principles calculations. The binding pockets were extracted from the 6LZG protein-protein complex, and the input systems were prepared using CHARMM-GUI for molecular dynamics, PyMOL for structural modifications, and a quantum input generator for first-principles calculations. MD simulations were cond

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27

Sato, Masahiro, Akiko Kumada, and Kunihiko Hidaka. "Multiscale modeling of charge transfer in polymers with flexible backbones." Physical Chemistry Chemical Physics 21, no. 4 (2019): 1812–19. http://dx.doi.org/10.1039/c8cp05558k.

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In order to evaluate carrier transfer properties in polymers with flexible backbones, we have proposed a simplified multi-scale modeling approach combining molecular dynamics simulations, first-principles calculations and kinetic Monte Carlo simulations.

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28

Li, Huifang, Hakkim Vovusha, Sitansh Sharma, Nirpendra Singh, and Udo Schwingenschlögl. "Modeling of n ‐Alkanes on Calcite/Dolomite by Molecular Dynamics Simulations and First‐Principles Calculations." Advanced Theory and Simulations 4, no. 9 (2021): 2100226. http://dx.doi.org/10.1002/adts.202100226.

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29

Lončarić, Ivor, M. Alducin, and J. I. Juaristi. "Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations." Physical Chemistry Chemical Physics 18, no. 39 (2016): 27366–76. http://dx.doi.org/10.1039/c6cp05199e.

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30

Liu, Sha, Yukui Gao, Zhijie Wang, et al. "Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations." Journal of Alloys and Compounds 731 (January 2018): 822–30. http://dx.doi.org/10.1016/j.jallcom.2017.10.101.

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31

Wang, Guoqing, Bo Xu, Jing Shi, Musheng Wu, Haibin Su, and Chuying Ouyang. "New insights into Li diffusion in Li–Si alloys for Si anode materials: role of Si microstructures." Nanoscale 11, no. 29 (2019): 14042–49. http://dx.doi.org/10.1039/c9nr03986d.

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The effect of Si microstructures on Li diffusion in Li–Si alloys was studied by using first-principles molecular dynamics calculations. The relationship between aggregation degree of Si and Li diffusion coefficients is established.

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32

Guo, Feng, Hong Zhang, Chao-Yang Zhang, Xin-Lu Cheng, and Hai-Quan Hu. "Effect of electronic excitation to intermolecular proton transfer in bulk nitromethane: Tuned parameter SCC-DFTB and first principles study." Journal of Theoretical and Computational Chemistry 14, no. 02 (2015): 1550013. http://dx.doi.org/10.1142/s0219633615500133.

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To understand the reaction mechanism involving hydrogen transfers through hydrogen-bond bridge, we carried out both Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) calculations of bulk nitromethane and Density Functional Theory (DFT) calculations of singlet ground state/triplet excited state molecular nitromethane using B3LYP functional. Firstly, we tuned the repulsive parameters of the SCC-DFTB method for nitromethane with dataset calculated from DFT at B3LYP/6-311g level. The molecular dynamics simulations are carried out with tuned parameters to get the dynamical properti

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33

Ikeshoji, Tamio, and Minoru Otani. "Toward full simulation of the electrochemical oxygen reduction reaction on Pt using first-principles and kinetic calculations." Physical Chemistry Chemical Physics 19, no. 6 (2017): 4447–53. http://dx.doi.org/10.1039/c6cp08466d.

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34

Moriwake, Hiroki, Takafumi Ogawa, Akihide Kuwabara, et al. "Fluoride-Ion Migration Mechanism in Fluoride Battery Electrolyte Material Cs₂RbBiF₆ with Double-Perovskite Structure." ECS Meeting Abstracts MA2024-02, no. 9 (2024): 1290. https://doi.org/10.1149/ma2024-0291290mtgabs.

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Recently, fluoride-ion batteries have been extensively studied for next-generation rechargeable batteries. In this battery system, fluoride-ion electrolyte material with high fluoride-ion conduction is strongly desired. A limited number of the fluoride-ion electrolyte material were reported. Most of them have Fluorite structure or Tysonite structure and their related crystal structures. If we have new fluoride-ion electrolyte material in another crystal structure, we can expand our choice of material. In this study, we carried out theoretical studies using first-principles static and dynamic c

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35

Jung, Dong-Hyuk, Ji-Hwan Lee, Mehmet Emin Kilic, and Aloysius Soon. "Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria." Physical Chemistry Chemical Physics 20, no. 15 (2018): 10048–59. http://dx.doi.org/10.1039/c8cp00559a.

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The structural, vibrational, and diffusion properties of different ceria-based systems (including oxygen vacancies and rare-earth dopants (Sm or Gd)) have been examined using both first-principles density-functional theory calculations and finite-temperature molecular dynamics simulations.

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36

Pizzagalli, Laurent, and Guillaume Lucas. "First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC." Solid State Phenomena 131-133 (October 2007): 247–52. http://dx.doi.org/10.4028/www.scientific.net/ssp.131-133.247.

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Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.

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37

Cao, Bin, Ji-Wei Dong, and Ming-He Chi. "Electrical Breakdown Mechanism of Transformer Oil with Water Impurity: Molecular Dynamics Simulations and First-Principles Calculations." Crystals 11, no. 2 (2021): 123. http://dx.doi.org/10.3390/cryst11020123.

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Water impurity is the essential factor of reducing the insulation performance of transformer oil, which directly determines the operating safety and life of a transformer. Molecular dynamics simulations and first-principles electronic-structure calculations are employed to study the diffusion behavior of water molecules and the electrical breakdown mechanism of transformer oil containing water impurities. The molecular dynamics of an oil-water micro-system model demonstrates that the increase of aging acid concentration will exponentially expedite thermal diffusion of water molecules. Density

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38

Ono, Shigeaki. "Equation of State Determination for Rhenium Using First-Principles Molecular Dynamics Calculations and High-Pressure Experiments." Advances in Condensed Matter Physics 2022 (February 18, 2022): 1–6. http://dx.doi.org/10.1155/2022/7545777.

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The room-temperature bulk modulus of rhenium (Re) was measured in the pressure range 0 to 115 GPa using a laser-annealing diamond anvil cell and the synchrotron X-ray diffraction method. Thermal properties of Re were investigated up to 4000 K based on first-principles molecular dynamics calculations, and the equation of state for Re was determined using experimental and calculated data. A Vinet equation of state fitted to the 300 K data yielded a bulk modulus of KT0 = 384 GPa and a pressure derivative of K T 0 ′ = 3.26. The contribution of thermal pressure was determined to have the form ΔPth

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39

Otsuka, Takao, and Makoto Taiji. "Application of order-N first-principles DFT calculations with temperature controlled molecular dynamics to biomolecular system." Journal of Physics: Conference Series 1136 (December 2018): 012025. http://dx.doi.org/10.1088/1742-6596/1136/1/012025.

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40

García-Toral, Dolores, Minerva González-Melchor, Juan F. Rivas-Silva, Efraín Meneses-Juárez, José Cano-Ordaz, and Gregorio H. Cocoletzi. "Dopamine and Caffeine Encapsulation within Boron Nitride (14,0) Nanotubes: Classical Molecular Dynamics and First Principles Calculations." Journal of Physical Chemistry B 122, no. 22 (2018): 5885–96. http://dx.doi.org/10.1021/acs.jpcb.8b00116.

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41

Karkina, L. E., I. N. Karkin, A. R. Kuznetsov, I. K. Razumov, P. A. Korzhavyi, and Yu N. Gornostyrev. "Solute–grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modeling." Computational Materials Science 112 (February 2016): 18–26. http://dx.doi.org/10.1016/j.commatsci.2015.10.007.

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42

Moriwake, Hiroki, Akihide Kuwabara, Takafumi Ogawa, et al. "First-Principles Calculations of Fluoride-Ion Migration in Fluorine-Ion Battery Electrolyte Material K₂BiF₅." ECS Meeting Abstracts MA2023-02, no. 4 (2023): 679. http://dx.doi.org/10.1149/ma2023-024679mtgabs.

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Fluoride-Ion migration in K2BiF5 was studied using first-principles static and dynamic calculations. Due to presence of edge sharing BiF7 chain along b axis in this structure, one dimensional Fluoride-Ion migrations alongBiF7 chain strongly suggested. Our calculation revealed not only this Fluoride-Ion migrations along BiF7 chain, but also F ion migrations between BiF7 chain were observed. First-principles calculations of the electronic density of states indicate that K2BiF5 has a large band gap of about 4.8 eV, making it suitable as an ionic conductor. The Fluoride-Ion conduction in the b-axi

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43

Yasui, Kyuichi. "Merits and Demerits of ODE Modeling of Physicochemical Systems for Numerical Simulations." Molecules 27, no. 18 (2022): 5860. http://dx.doi.org/10.3390/molecules27185860.

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In comparison with the first-principles calculations mostly using partial differential equations (PDEs), numerical simulations with modeling by ordinary differential equations (ODEs) are sometimes superior in that they are computationally more economical and that important factors are more easily traced. However, a demerit of ODE modeling is the need of model validation through comparison with experimental data or results of the first-principles calculations. In the present review, examples of ODE modeling are reviewed such as sonochemical reactions inside a cavitation bubble, oriented attachm

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44

Lucas, Guillaume, and Laurent Pizzagalli. "Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide." Solid State Phenomena 108-109 (December 2005): 671–76. http://dx.doi.org/10.4028/www.scientific.net/ssp.108-109.671.

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Using first principles molecular dynamics simulations, we have recently determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We have also investigated the stability of several Frenkel pairs, using transition state theory and constrained path calculations.

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45

Zhou, Dawei, Zhuo Wang, Jinbing Cheng, and Chunying Pu. "Metallic B2C3P Monolayer as Li-Ion Battery Materials: A First-Principles Study." Processes 10, no. 9 (2022): 1809. http://dx.doi.org/10.3390/pr10091809.

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The search for and design of high-performance electrode materials is always an important topic in rechargeable batteries. Using a global structure prediction method together with first-principles calculations, a free-standing two-dimensional B2C3P monolayer with honeycomb structure was identified. The stability of the B2C3P monolayer was confirmed by cohesive energy, phonon curves, and ab initio molecular dynamics calculations. Of note, the B2C3P monolayer was demonstrated to be metallic, which shows excellent performance for Li-ion batteries. For example, the B2C3P monolayer also exhibited a

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46

Wang, Cong, Xian-Tu He, and Ping Zhang. "First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region." Communications in Computational Physics 12, no. 4 (2012): 1121–28. http://dx.doi.org/10.4208/cicp.290411.121211a.

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AbstractQuantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

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47

Wang, Bin, Tao Deng, Quan Zhou, Chaoyang Zhang, Xingbao Lu, and Renqian Tao. "First-Principles Study of 3R-MoS2 for High-Capacity and Stable Aluminum Ion Batteries Cathode Material." Molecules 29, no. 22 (2024): 5433. http://dx.doi.org/10.3390/molecules29225433.

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Currently, exploring high-capacity, stable cathode materials remains a major challenge for rechargeable Aluminum-ion batteries (AIBs). As an intercalator for rechargeable AIBs, Al3+ produces three times the capacity of AlCl4− when the same number of anions is inserted. However, the cathode material capable of producing Al3+ intercalation is not a graphite material with AlCl4− intercalation but a transition metal sulfide material with polar bonding. In this paper, the insertion mechanism of Al3+ in 3R-MoS2 is investigated using first-principles calculations. It is found that Al3+ tends to inser

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48

Kobayashi, Takuma, Yu-ichiro Matsushita, Tsunenobu Kimoto, and Atsushi Oshiyama. "Structural determination of phosphosilicate glass based on first-principles molecular dynamics calculation." Japanese Journal of Applied Physics 58, no. 1 (2018): 011001. http://dx.doi.org/10.7567/1347-4065/aae89b.

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49

Xu, Jing, Jing Li, Hai Jun Liu, and Lian Ming Zhao. "Nitrogen-Modified Graphdiyne as a Promising Membrane for Helium Separation: First-Principles and Molecular Dynamics Simulations." Defect and Diffusion Forum 381 (November 2017): 20–25. http://dx.doi.org/10.4028/www.scientific.net/ddf.381.20.

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The He separation performance of the N-modified graphdiyne monolayer (N-GDY) was studied by using both the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations. The high cohesive energy of 7.24 eV/atom confirmed the strong stability of N-GDY for a gas separation membrane. Based on the calculations, the N-GDY membrane was found to exhibit extremely high He permeance (4.8 ×10-3 mol/m2·s·Pa at 100 K) and selectivities of He/H2O, He/Ar, He/N2, He/CO, He/CO2, and He/CH4 (102~1012 at 300 K). Therefore, N-GDY should be a good candidate for He separation from natura

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50

Choudhuri, Jyoti Roy, Vivek K. Yadav, Anwesa Karmakar, Bhabani S. Mallik, and Amalendu Chandra. "A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion." Pure and Applied Chemistry 85, no. 1 (2012): 27–40. http://dx.doi.org/10.1351/pac-con-12-05-09.

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We present a first-principles simulation study of vibrational spectral diffusion and hydrogen-bond dynamics in solution of a fluoride ion in deuterated water. The present calculations are based on ab initio molecular dynamics simulation for trajectory generation and wavelet analysis for calculations of frequency fluctuations. The O–D bonds of deuterated water in the anion hydration shell are found to have lower stretching frequency than the bulk water. The dynamical calculations of vibrational spectral diffusion for hydration shell water molecules reveal three time scales: a short-time relaxat

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