Stud y of Surf ace tension, Density and V iscosity o f Hexanoic acid by MD Simulat ion and E xperime ntal Meas urement

n-Alka noic acids have been probably t he most fre quently applied surface active agents in basic and applied research. In particul ar, volumetric, transp ort, and surface prop erties of carbox ylic acids are import ant for theoretical and practical applications. In the case of carbox ylic acids the information available in literature is li mited. Hexanoic acid (caproic acid) is a yellowish transparent oily liquid with a p ungent smell. Hexanoic acid is on e of the oxidized form of compounds constituting crude oil. It is used in manufa cturing of p erfume,medici ne, lubricating grease , rubber, and dyes.[۱-۳] To design che mical reactors and separation equipm ent efficiently, it is necessary to have d ata on flu id thermo dynamic properties over a wide rang e of temperature. Molecular d ynamics simulation has been popularly used re cently to simulate properties of the liquid state of matter particularly the organic liquids. B y the simulation, it is also possible to study the molecu lar structur e of the liquid state at microscopic level, whe re particular interactions are responsible for the properties shown by the liquids. Both eq uilibrium a nd transport properties can be si mulated. However the simulated therm odynamic properties are in general in a better agreement with experim ent than the transport property su ch as viscosity.

کلیدواژه ها:

Hexa noic acid ، M D Simulation ، Surface tension ، D ensity ، Vis cosity