Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Sabry G. Moustafa"'
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Abstract New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibit
Externí odkaz:
https://doaj.org/article/63c85afe43ed467395a6e8747784af57
Publikováno v:
Physical Review B. 106
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a11d6779f71151645ed7ff9312f04a6
https://doi.org/10.1103/physrevb.106.104105
https://doi.org/10.1103/physrevb.106.104105
Publikováno v:
Molecular Physics. 116:3027-3041
We present an approach for evaluating the concentration of vacancy defects in crystalline materials by molecular simulation. The proposed method circumvents the problem of equilibration of the numb...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ff2ad66695b140cae6a8cfba3eb1558f
https://doi.org/10.1080/00268976.2018.1481542
https://doi.org/10.1080/00268976.2018.1481542
Publikováno v:
Journal of Chemical Theory and Computation. 13:825-834
Four methods for calculation of the classical free energy of crystalline systems are compared with respect to their efficiency and accuracy. Two of the methods involve thermodynamic integration along an unphysical path (λ integration, λI), and two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a4d7a4653b10409bc4250091f7ea9ff
https://doi.org/10.1021/acs.jctc.6b01082
https://doi.org/10.1021/acs.jctc.6b01082
Publikováno v:
Computer Physics Communications. 258:107554
We introduce a new Python package ( pyHMA ) that interfaces with VASP to compute (classical) anharmonic properties of crystalline systems by post-processing data from NVT Born–Oppenheimer ab initio molecular dynamics (AIMD) simulation. It is based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ef6e8b6bb0f24213f700f6ce1228b62
https://doi.org/10.1016/j.cpc.2020.107554
https://doi.org/10.1016/j.cpc.2020.107554
Publikováno v:
The Journal of chemical physics. 149(12)
The precision and accuracy of the anharmonic energy calculated in the canonical (NVT) ensemble using three different thermostats (viz., Andersen, Langevin, and Nose-Hoover) along with no thermostat (i.e., microcanonical, NVE) are compared via applica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0fc64707c9038a18138547c92838b74
https://pubmed.ncbi.nlm.nih.gov/30278666
https://pubmed.ncbi.nlm.nih.gov/30278666
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Scientific Reports
Scientific Reports
New molecular modeling data show that the entropy of bcc iron exhibits no system-size anomalies, implying that it should be feasible to compute accurate free energies of this system using first-principles methods without requiring a prohibitively lar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::afbb03151c260506723c6e4427d24d37
https://doi.org/10.1038/s41598-018-25419-3
https://doi.org/10.1038/s41598-018-25419-3
Publikováno v:
Physical Review B. 96
A framework for computing the anharmonic free energy (FE) of metallic crystals using Born-Oppenheimer ab initio molecular dynamics (AIMD) simulation, with unprecedented efficiency, is introduced and demonstrated for the hcp phase of iron at extreme c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b004d46b9eeb60aec50635f5ed87b9dd
https://doi.org/10.1103/physrevb.96.014117
https://doi.org/10.1103/physrevb.96.014117
Publikováno v:
Industrial & Engineering Chemistry Research. 54:4487-4496
We consider lattice dynamics methods for calculation of the free energy of clathrate hydrate phases, specifically the cubic structure I (sI), cubic structure II (sII), and hexagonal structure H (sH) phases, in the absence of guest molecules; water mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64c63d422bd22357d70895dff75039f8
https://doi.org/10.1021/ie504008h
https://doi.org/10.1021/ie504008h
Publikováno v:
Journal of chemical theory and computation. 12(4)
A general framework is established for reformulation of the ensemble averages commonly encountered in statistical mechanics. This "mapped-averaging" scheme allows approximate theoretical results that have been derived from statistical mechanics to be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c377133da504dfe21cda240a768a4b16
https://pubmed.ncbi.nlm.nih.gov/26950263
https://pubmed.ncbi.nlm.nih.gov/26950263