Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Alexander A. Atamas"'
Monte Carlo calculations of the free energy of ice-like structures using the self-referential method
Publikováno v:
Molecular Simulation. 37:284-292
The self-referential method is a recently developed technique to compute the free energy of molecular crystals. In this paper, the method is extended to systems composed of nonlinear rigid molecules and applied to obtain the Helmholtz free energy of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1ed393f8c3998071134b3e281397dbcf
https://doi.org/10.1080/08927022.2010.543976
https://doi.org/10.1080/08927022.2010.543976
Publikováno v:
Rsc Advances, 5, 33, pp. 26376-26382
Rsc Advances, 5, 26376-26382
Rsc Advances, 5, 26376-26382
A new method based on free energy calculations is proposed for discriminating between promoters that can form sI, sII, and sH hydrogen clathrates. The method is validated by comparing results of this computational approach to known experimental data
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e71c14c49063aabc39ee56aad190dcd8
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/140573
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/140573
Publikováno v:
Journal of Physical Chemistry C, 118, 22211-22220
Journal of Physical Chemistry C, 118, 38, pp. 22211-22220
Journal of Physical Chemistry C, 118, 38, pp. 22211-22220
To determine the stabilizing effect of different promoter molecules on the clathrate, the Gibbs free energy of fully occupied binary sH hydrogen clathrates with secondary guest molecules in the large cages is calculated with Monte Carlo simulations.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::039915284eeb15174945708b710f0331
http://hdl.handle.net/2066/133195
http://hdl.handle.net/2066/133195
Publikováno v:
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 117, 4, pp. 1155-1165
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 117, 1155-1165
The Journal of Physical Chemistry B
Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical, 117, 1155-1165
The Journal of Physical Chemistry B
The thermodynamics of binary sII hydrogen clathrates with secondary guest molecules is studied with Monte Carlo simulations. The small cages of the sII unit cell are occupied by one H(2) guest molecule. Different promoter molecules entrapped in the l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17ba11c7d65120ced99f64779594cc9c
https://pubmed.ncbi.nlm.nih.gov/23289842
https://pubmed.ncbi.nlm.nih.gov/23289842
The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells
Publikováno v:
Sweatman, M B, Atamas, A & Leyssale, J-M 2009, ' The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbells ', Journal of Chemical Physics, vol. 130, no. 2, pp. 024101-024101-9 . https://doi.org/10.1063/1.3039190
The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06c43ed55950d67a0fafca50e565c273
https://pubmed.ncbi.nlm.nih.gov/19154013
https://pubmed.ncbi.nlm.nih.gov/19154013
Publikováno v:
Sweatman, M B, Atamas, A A & Leyssale, J-M 2008, ' The self-referential method combined with thermodynamic integration ', Journal of Chemical Physics, vol. 128, no. 6, 064102 . https://doi.org/10.1063/1.2839881
The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and effic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24510a8a6b551dd5020bea569e545fa7
https://strathprints.strath.ac.uk/13470/6/strathprints013470.pdf
https://strathprints.strath.ac.uk/13470/6/strathprints013470.pdf
Autor:
Sweatman MB; Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom. martin.sweatman@strath.ac.uk, Atamas A, Leyssale JM
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2009 Jan 14; Vol. 130 (2), pp. 024101.