PMID: 18517389Jun 4, 2008Paper

Expressions for local contributions to the surface tension from the virial route

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
A GhoufiP Malfreyt

Abstract

The expression of the surface tension using the virial route has been reinvestigated in order to establish a local version of the surface tension and of its long-range corrections. In fact, giving a local surface tension is very important for the simulation from a methodological viewpoint. It is also of basic interest to associate the profile of the intrinsic part of the surface tension with that of the long-range corrections to make the surface tension calculation consistent between the different approaches that can be used. Working expressions for two-phase systems interacting through dispersion-repulsion (Lennard-Jones) and Coulombic (Ewald summation) interactions are proposed. Different operational expressions of the surface tension are compared in the cases of n -pentane, carbon dioxide, and water liquid-vapor equilibria for which the orders of magnitude between the electrostatic and dispersion forces are different.

References

Jan 1, 1986·Annals of the New York Academy of Sciences·M Mezei, D L Beveridge
Jul 23, 2004·The Journal of Chemical Physics·Hans W HornTeresa Head-Gordon
Mar 24, 2006·The Journal of Physical Chemistry. B·Jirí Janecek
Apr 28, 2007·The Journal of Chemical Physics·C Vega, E de Miguel
Aug 7, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·C IbergayP Malfreyt

❮ Previous
Next ❯

Citations

Jan 31, 2013·The European Physical Journal. E, Soft Matter·Aziz GhoufiPatrice Malfreyt
Apr 25, 2008·The Journal of Chemical Physics·A GhoufiP Malfreyt
Apr 25, 2008·The Journal of Chemical Physics·A GhoufiP Malfreyt
Oct 2, 2009·The Journal of Chemical Physics·F BiscayP Malfreyt
Feb 24, 2011·The Journal of Chemical Physics·Aziz GhoufiGuillaume Maurin
Dec 3, 2008·The Journal of Chemical Physics·Felipe J BlasGeorge Jackson
Feb 2, 2011·The Journal of Chemical Physics·F BiscayP Malfreyt
Jul 6, 2014·The Journal of Chemical Physics·Florent GoujonDominic J Tildesley
May 19, 2009·Macromolecular Rapid Communications·Frédéric LeroyFlorian Müller-Plathe
Sep 17, 2015·The Journal of Chemical Physics·F J Martínez-RuizF J Blas
Nov 18, 2015·Journal of Chemical Theory and Computation·Makha NdaoPatrice Malfreyt
Apr 4, 2015·Scientific Reports·Mingzhe ShaoXin Zhou
Jan 9, 2016·Chemical Society Reviews·Aziz GhoufiDominic J Tildesley
May 18, 2011·Physical Chemistry Chemical Physics : PCCP·Frédéric BiscayPatrice Malfreyt
Jun 7, 2011·Physical Chemistry Chemical Physics : PCCP·Alfonso S PensadoAgílio A H Pádua
Sep 28, 2010·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A Ghoufi, P Malfreyt
May 17, 2012·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Martin HorschGeorge Jackson
Oct 7, 2009·The Journal of Physical Chemistry. B·F BiscayP Malfreyt
Mar 12, 2013·Journal of Chemical Theory and Computation·Rafael A ZubillagaJosé Alejandre
May 13, 2014·Journal of Chemical Theory and Computation·Jean-Claude NeytPatrice Malfreyt
Jun 30, 2011·The Journal of Physical Chemistry. B·Jean-Claude NeytPatrice Malfreyt
Jul 16, 2020·Journal of Chemical Information and Modeling·Peiyuan GaoAlexandre M Tartakovsky
Nov 6, 2021·Physical Chemistry Chemical Physics : PCCP·Tai BuiAngelos Michaelides

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.