Zobrazeno 1 - 10
of 64
pro vyhledávání: '"R. M. Lynden-Bell"'
Autor:
R M, Lynden-Bell, E L, Quitevis
Publikováno v:
The Journal of chemical physics. 148(19)
Atomistic simulations of solutions of CS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d6946b7a5dade743441afc8684719559
https://pubmed.ncbi.nlm.nih.gov/30307192
https://pubmed.ncbi.nlm.nih.gov/30307192
Publikováno v:
Molecular Physics. 98:255-260
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c850e280470190a6aec16804f4fa352
https://doi.org/10.1080/002689700162685
https://doi.org/10.1080/002689700162685
Publikováno v:
Molecular Physics. 97:1029-1034
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::caee85c618709394032c42ca3f9afe1f
https://doi.org/10.1080/002689799163118
https://doi.org/10.1080/002689799163118
Publikováno v:
Scopus-Elsevier
The rate of passage of molecules of carbon dioxide and nitrogen through the vapor–liquid interface of water at 300 K is studied by simulation. Previous work has established the form of the free energy profile which has a minimum when the solute mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::586b16e370145e8dad2771bcb2b4223b
https://doi.org/10.1063/1.479491
https://doi.org/10.1063/1.479491
Publikováno v:
Physical Chemistry Chemical Physics. 1:143-148
We have used atomistic simulation to measure the free energy profiles for a number of molecules crossing the air/liquid water interface at room temperature. The principal molecules studied were CO2 and N2, both common molecules with quadrupole moment
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::99b189ead1d8ced7ca885f54c4223217
https://doi.org/10.1039/a805067h
https://doi.org/10.1039/a805067h
Publikováno v:
The Journal of Chemical Physics. 109:9928-9937
We seek to answer the question posed in the title by simulation of the tri-iodide ion in water, modeling the intermolecular interactions by classical potentials. The decrease in solvation free energy as a function of the dipole moment of the ion is c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9aef9b370b42c9a234ec539146ddd0b
https://doi.org/10.1063/1.477659
https://doi.org/10.1063/1.477659
Publikováno v:
Canadian Journal of Chemistry. 76:1581-1587
Ab initio density functional calculations have been carried out on the ordered phase of ammonium chloride and the results compared with experimental data. Powder neutron diffraction measurements have been carried out on 14ND4Cl and 15ND4Cl at a tempe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67819e8b81d1648c93a7b12d34c0895d
https://doi.org/10.1139/v98-140
https://doi.org/10.1139/v98-140
Publikováno v:
Journal of the American Chemical Society. 120:12041-12050
The diffusion coefficients of ions and of uncharged solutes in aqueous solution at 25 °C and at infinite dilution are studied by computer simulation using the SPC/E model for water and solute−water potentials employed in previous work (Koneshan, S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::39aaa96a2b3320e8c18fefd9592dc0d4
https://doi.org/10.1021/ja981997x
https://doi.org/10.1021/ja981997x
Publikováno v:
Molecular Physics. 94:963-972
Atomistic simulations are reported of a model of CO2 in water. CO2 is modelled by partial charges and Lennard-Jones interaction sites on each atom; the SPC/E model for water is used. Good agreement with experiment is found for the translational diffu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fda27f0330dc6f2c08498403ff78a8af
https://doi.org/10.1080/002689798167539
https://doi.org/10.1080/002689798167539
Publikováno v:
Molecular Physics. 92:705-714
Simulations have been carried out of nanoscale-width platinum and silver wires with the purpose of identifying the mechanism of failure under strain and the way in which this differs from failure in bulk materials. The wires studied were approximatel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::598d48b5487d58b7e2e389f514293368
https://doi.org/10.1080/002689797169989
https://doi.org/10.1080/002689797169989