Alternate Title: Комп'ютерне моделювання методом молекулярної динаміки в ізобарично-ізотермічному ансамблі властивостей модельних сумішей вода-1,2-диметоксиетан.

المؤلفون: Gujt, J.¹, Dominguez, H.², Sokolowski, S.³, Pizio, O.²

المصدر: Condensed Matter Physics. 2017, Vol. 20 Issue 3, p1-14. 14p.

مصطلحات موضوعية: *MOLECULAR dynamics, *ISOTHERMAL-isobaric ensemble, *WATER, *HYDROGEN bonding, *DIFFUSION coefficients

المؤلفون: Lauricella, Marco, Meloni, Simone, Shuai Liang, English, Niall J., Kusalik, Peter G., Ciccotti, Giovanni

المصدر: Journal of Chemical Physics; 2015, Vol. 142 Issue 24, p1-12, 12p, 2 Color Photographs, 2 Diagrams, 1 Chart, 10 Graphs

مصطلحات موضوعية: CLATHRATE compounds, HYDRATES, NUCLEATION, CRYSTALLIZATION, ISOTHERMAL-isobaric ensemble

المؤلفون: Joutsuka, Tatsuya¹, Morita, Akihiro^1,2 morita@tohoku.ac.jp

المصدر: Journal of Physical Chemistry B. Nov2016, Vol. 120 Issue 43, p11229-11238. 10p.

مصطلحات موضوعية: *ISOTHERMAL-isobaric ensemble, *STATISTICAL ensembles (Statistical physics), *MOLECULAR dynamics, *MOLECULAR physics, *ISOBARIC processes

المؤلفون: De Michele C., Ciccotti G.

المساهمون: De Michele, C., Ciccotti, G.

مصطلحات موضوعية: holonomic constraint, isothermal–isobaric ensemble, measure-preserving algorithm, molecular dynamic, reversible integrator

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:001251218900001; volume:2024; firstpage:1; lastpage:12; numberofpages:12; journal:MOLECULAR PHYSICS; https://hdl.handle.net/11573/1717138; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85196317187

الاتاحة: https://hdl.handle.net/11573/1717138
https://doi.org/10.1080/00268976.2024.2364834

Alternate Title: Зв’язки порожнина-лiганд у простiй двовимiрнiй моделi води

المؤلفون: Mazovec, G.¹, Lukšič, M.¹, Hribar-Lee, B.¹

المصدر: Condensed Matter Physics. 2016, Vol. 19 Issue 1, p13004-1-13004-6. 6p.

مصطلحات موضوعية: *LIGAND binding (Biochemistry), *ISOTHERMAL-isobaric ensemble, *TWO-dimensional models, *HYDROGEN bonding, *MOLECULAR docking, *MONTE Carlo method

المؤلفون: Singh, Ramesh

المصدر: Molecular Simulation; Mar2017, Vol. 43 Issue 4, p291-297, 7p

مصطلحات موضوعية: VAN der Waals forces, ADSORPTION isotherms, HYDROGEN sulfide, SOLUBILITY, MONTE Carlo method, ISOTHERMAL-isobaric ensemble

المؤلفون: David S. Corti, Mark J. Uline

المصدر: Entropy, Vol 15, Iss 9, Pp 3941-3969 (2013)

مصطلحات موضوعية: isothermal-isobaric ensemble, molecular dynamics, Science, Astrophysics, QB460-466, Physics, QC1-999

وصف الملف: electronic resource

Relation: http://www.mdpi.com/1099-4300/15/9/3941; https://doaj.org/toc/1099-4300

URL الوصول: https://doaj.org/article/72272b1e3501410f92c46124a1cd27d9

المؤلفون: Jiang, Hao, Cheng, Xin-Lu, Zhang, Hong, Tang, Yong-Jian, Wang, Jun

المصدر: Structural Chemistry; Apr2015, Vol. 26 Issue 2, p531-537, 7p

مصطلحات موضوعية: GRAPHENE, HYDROGEN storage, MOLECULAR dynamics, ISOTHERMAL-isobaric ensemble, VOLUMETRIC analysis, GRAVIMETRIC analysis

المؤلفون: Mark J. Uline, David S. Corti

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.mdpi.com/1099-4300/15/9/3941/pdf/.

مصطلحات موضوعية: isothermal-isobaric ensemble, molecular dynamicsEntropy 2013, 15 3942

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.396.5837; http://www.mdpi.com/1099-4300/15/9/3941/pdf/

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.396.5837
http://www.mdpi.com/1099-4300/15/9/3941/pdf/

المؤلفون: Kakali Sen, Ilian T. Todorov, Ivan Scivetti, Alin M. Elena

المصدر: The journal of physical chemistry. A. 124(37)

مصطلحات موضوعية: Coupling, Chemical Physics (physics.chem-ph), 010304 chemical physics, Formalism (philosophy), Isothermal–isobaric ensemble, Chemistry, FOS: Physical sciences, 010402 general chemistry, 01 natural sciences, Molecular physics, 0104 chemical sciences, Molecular dynamics, Constant pressure, Physics - Chemical Physics, 0103 physical sciences, Valence bond theory, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa9ee2e1e4097be5fbc6b799747fdbb2
https://pubmed.ncbi.nlm.nih.gov/32820921

المؤلفون: Zhao Li, David S. Corti

المصدر: Molecular Simulation. 44:1461-1468

مصطلحات موضوعية: Physics, 010304 chemical physics, Isothermal–isobaric ensemble, General Chemical Engineering, Nuclear Theory, Monte Carlo method, Polyatomic ion, Shell (structure), Molecular simulation, General Chemistry, Mechanics, Condensed Matter Physics, 01 natural sciences, Volume (thermodynamics), Constant pressure, Modeling and Simulation, 0103 physical sciences, Particle, General Materials Science, 010306 general physics, Information Systems

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::fc6af308cd37ca865766e0eb61552401
https://doi.org/10.1080/08927022.2018.1518579

المؤلفون: Kadoura, Ahmad, Salama, Amgad, Sun, Shuyu, Sherik, Abdelmounam

المصدر: Procedia Computer Science; Apr2013, Vol. 18, p2109-2116, 8p

مصطلحات موضوعية: ISOTHERMAL-isobaric ensemble, MONTE Carlo method, EQUILIBRIUM, GAS mixtures, HYDROGEN sulfide, DATA analysis

المؤلفون: Robert H. Swendsen

المصدر: An Introduction to Statistical Mechanics and Thermodynamics

مصطلحات موضوعية: Statistical ensemble, Physics, Density matrix, Canonical ensemble, Partition function (statistical mechanics), Microcanonical ensemble, Grand canonical ensemble, Isothermal–isobaric ensemble, Statistical physics, Quantum statistical mechanics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20db9b5455a81e332034beb674d1a221
https://doi.org/10.1093/oso/9780198853237.003.0024

المؤلفون: Joachim Gross, Gernot Bauer

المصدر: Journal of chemical theory and computation. 15(6)

مصطلحات موضوعية: Physics, Work (thermodynamics), Isothermal–isobaric ensemble, Thermodynamics, Non-equilibrium thermodynamics, Computer Science Applications, Molecular dynamics, symbols.namesake, Phase (matter), Bennett acceptance ratio, symbols, Center of mass, Physical and Theoretical Chemistry, Einstein

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7092382be7b439bc18d6d16d00b262dd
https://pubmed.ncbi.nlm.nih.gov/31046270

المؤلفون: Hisashi Okumura, Yoshiharu Mori, Masataka Yamauchi

المصدر: Biophysical reviews. 11(3)

مصطلحات موضوعية: Canonical ensemble, Physics, chemistry.chemical_classification, 0303 health sciences, Quantitative Biology::Biomolecules, Isothermal–isobaric ensemble, Biomolecule, Biophysics, Perturbation (astronomy), Molecular simulation, Review, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, 03 medical and health sciences, Temperature and pressure, chemistry, Structural Biology, High pressure, Molecular Biology, Algorithm, 030304 developmental biology, Physical quantity

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fadbb9eec4952123819631ff38d411e8
https://pubmed.ncbi.nlm.nih.gov/31115865

المؤلفون: Yuki Nagai, Mitsuhiro Itakura, Motoyuki Shiga, Keita Kobayashi

المصدر: The Journal of Chemical Physics. 155:034106

مصطلحات موضوعية: Chemical Physics (physics.chem-ph), Physics, Condensed Matter - Materials Science, Isothermal–isobaric ensemble, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, Sampling (statistics), Disordered Systems and Neural Networks (cond-mat.dis-nn), Condensed Matter - Disordered Systems and Neural Networks, Potential energy, Hybrid Monte Carlo, Molecular dynamics, Physics - Chemical Physics, Melting point, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Structure factor

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5f0bba858a0a0b5f9405492dd04f8bb
https://doi.org/10.1063/5.0055341

المؤلفون: Guanchen Li, Michael R. von Spakovsky

المصدر: Energy. 115:498-512

مصطلحات موضوعية: Physics, Thermal efficiency, Isothermal–isobaric ensemble, Mechanical Engineering, Non-equilibrium thermodynamics, Building and Construction, 01 natural sciences, Pollution, Industrial and Manufacturing Engineering, 010305 fluids & plasmas, Entropy (classical thermodynamics), General Energy, Quantum state, Thermodynamic cycle, 0103 physical sciences, First principle, Statistical physics, Electrical and Electronic Engineering, 010306 general physics, Quantum thermodynamics, Civil and Structural Engineering

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::6fa3e01d3c5a6cff2ba6b4f5f3828990
https://doi.org/10.1016/j.energy.2016.09.010

المؤلفون: Tamas Palmai, Robert Konik

المصدر: Physical Review E. 98

مصطلحات موضوعية: Condensed Matter::Quantum Gases, Canonical ensemble, Statistical ensemble, Physics, Statistical Mechanics (cond-mat.stat-mech), Integrable system, Isothermal–isobaric ensemble, FOS: Physical sciences, 01 natural sciences, 010305 fluids & plasmas, symbols.namesake, Microcanonical ensemble, Quantum Gases (cond-mat.quant-gas), 0103 physical sciences, symbols, Lieb–Liniger model, Statistical physics, Gibbs measure, Condensed Matter - Quantum Gases, 010306 general physics, Quantum, Condensed Matter - Statistical Mechanics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52f8060f5b271e2d3a79942f2eb8a918
https://doi.org/10.1103/physreve.98.052126

المؤلفون: Alex Antonelli, Samuel Cajahuaringa

مصطلحات موضوعية: Physics, Phase transition, Statistical Mechanics (cond-mat.stat-mech), 010304 chemical physics, Isothermal–isobaric ensemble, Stochastic process, FOS: Physical sciences, General Physics and Astronomy, 01 natural sciences, Isothermal process, Gibbs free energy, symbols.namesake, Molecular dynamics, 0103 physical sciences, symbols, Statistical physics, Physical and Theoretical Chemistry, 010306 general physics, Langevin dynamics, Condensed Matter - Statistical Mechanics, Phase diagram

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15cb05d367d9e8d3172718358326a463
http://arxiv.org/abs/1806.10727

المؤلفون: Bo-Bo Wei

المصدر: Physical Review A. 97

مصطلحات موضوعية: Canonical ensemble, Statistical ensemble, Physics, Isothermal–isobaric ensemble, 01 natural sciences, Conserved quantity, 010305 fluids & plasmas, Microcanonical ensemble, symbols.namesake, 0103 physical sciences, symbols, Gibbs–Helmholtz equation, Ising model, Statistical physics, Gibbs measure, 010306 general physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::805731095f37f4e646693d3b309579b1
https://doi.org/10.1103/physreva.97.042132