Molecular dynamics simulations of a chemical reaction; conditions for local equilibrium in a temperature gradient

Physical Chemistry Chemical Physics : PCCP
Jing XuDick Bedeaux

Abstract

We have examined a simple chemical reaction in a temperature gradient; 2F <==> F2. A mechanical model was used, based on Stillinger and Weber's 2- and 3-body potentials. Equilibrium and non-equilibrium molecular dynamics simulations showed that the chemical reaction is in local thermodynamic as well as in local chemical equilibrium (delta(r)G = 0) in the supercritical fluid, for temperature gradients up to 10(12) K m(-1). The reaction is thus diffusion-controlled. The velocity distributions of both components were everywhere close to being Maxwellian. The peak distributions were shifted slightly up or down from the average velocity of all particles. The shift depended on the magnitude of the temperature gradient. The results support the assumption that the entropy production of the reacting mixture can be written as a product sum of fluxes and forces. The temperature gradient promotes interdiffusion of components in the stationary state, a small reaction rate and an accumulation of the molecule in the cold region and the atom in the hot region.

References

Apr 15, 1985·Physical Review. B, Condensed Matter·F H Stillinger, T A Weber
May 1, 1989·Physical Review Letters·F H Stillinger, T A Weber
Nov 10, 2000·Journal of Colloid and Interface Science·A RøsjordeB Hafskjold

❮ Previous
Next ❯

Citations

Oct 7, 2011·The Journal of Chemical Physics·D BedeauxS Kjelstrup
Jul 28, 2007·The Journal of Chemical Physics·José M Ortiz de ZárateSigne Kjelstrup
Feb 18, 2014·The Journal of Chemical Physics·P K Patra, B Bhattacharya
Oct 17, 2014·The Journal of Chemical Physics·Sondre K SchnellJean-Marc Simon
Sep 8, 2010·Physical Chemistry Chemical Physics : PCCP·D BedeauxS Kjelstrup
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Ragnhild SkorpaSigne Kjelstrup
Feb 18, 2017·Physical Review. E·Puneet Kumar Patra, Romesh C Batra
Feb 16, 2007·Physical Chemistry Chemical Physics : PCCP·Jing XuJean-Marc Simon
Aug 13, 2014·Physical Chemistry Chemical Physics : PCCP·Ragnhild SkorpaSigne Kjelstrup

❮ Previous
Next ❯

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.