Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)

Physical Chemistry Chemical Physics : PCCP
F BiscayP Malfreyt

Abstract

We report the calculation of the surface tension of cycloalkanes and aromatics by direct two-phase MC simulations using an anisotropic united atom model (AUA). In the case of aromatics, the polar version of the AUA-4 (AUA 9-sites) model is used. A comparison with the nonpolar models is carried out on the surface tension of benzene. The surface tension is calculated from different routes: the mechanical route using the Irving and Kirkwood (IK) and Kirkwood-Buff (KB) expressions; the thermodynamic route by using the test-area (TA) method. The different operational expressions of these definitions are presented with those of their long range corrections. The AUA potential allows to reproduce very well the dependence of the surface tension with respect to the temperature for cyclopentane, cyclohexane, benzene and toluene.

References

Jan 6, 2006·The Journal of Chemical Physics·Pedro OreaJosé Alejandre
Mar 31, 2006·The Journal of Physical Chemistry. B·Jirí JanecekGeorg Schmeer
Mar 29, 2007·The Journal of Physical Chemistry. B·Patrick BonnaudPhilippe Ungerer
Aug 7, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·C IbergayP Malfreyt
Nov 13, 2007·The Journal of Chemical Physics·Jeffrey R Errington, David A Kofke
Apr 25, 2008·The Journal of Chemical Physics·A GhoufiP Malfreyt
Jun 4, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·A GhoufiP Malfreyt

❮ Previous
Next ❯

Citations

Jan 31, 2013·The European Physical Journal. E, Soft Matter·Aziz GhoufiPatrice Malfreyt
Oct 2, 2009·The Journal of Chemical Physics·F BiscayP Malfreyt
Feb 2, 2011·The Journal of Chemical Physics·F BiscayP Malfreyt
Mar 25, 2014·The Journal of Chemical Physics·F J BlasL G MacDowell
Jul 6, 2014·The Journal of Chemical Physics·Florent GoujonDominic J Tildesley
Sep 17, 2015·The Journal of Chemical Physics·F J Martínez-RuizF J Blas
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
Oct 7, 2009·The Journal of Physical Chemistry. B·F BiscayP Malfreyt
Aug 2, 2011·The Journal of Physical Chemistry. B·Nicolas FerrandoAnne Boutin
Mar 1, 2012·The Journal of Physical Chemistry. B·Nicolas FerrandoAnne Boutin
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

❮ 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.