|
|
|
|
a molecular dynamics study on aqueous solutions behaviour in confined regions
|
|
|
|
|
DOR
|
20.1001.2.9919199705.1399.11.1.296.1
|
|
نویسنده
|
- - ,- - ,- - ,- - ,- - ,- - ,- -
|
|
منبع
|
كنگره مهندسي شيمي - 1399 - دوره : 11 - یازدهمین کنگره بین المللی مهندسی شیمی - کد همایش: 99191-99705
|
|
چکیده
|
Saline aqueous solutions behaviour in thin films is still one of the hot topics in the surface science# in this work, we present the results of our molecular dynamics (md) to estimate the dynamics of two immiscible liquids sandwiched with each other# the liquids are different salinities of calcium chloride (cacl2) aqueous solutions and hexane# to evaluate dynamics of the liquids, their self-diffusion coefficients are calculated using einstein equation# we present a comparision between the dynamics of our studied confined and free solutions as well as hexane# the results indicate decreasing these values for aqueous solutions, due to dissolved cacl2 and confinement# furthermore, the diffusion coefficient of hexane in saline solutions is not affected by the salt concentration#
|
|
کلیدواژه
|
calcium chloride ,diffusion coefficient ,confined aqueous solutions ,molecular dynamics simulations
|
|
آدرس
|
university of tehran, iran, university of tehran, iran, nazarbayev university, kazakhstan, k. n. toosi university of technology, iran, university of waterloo, canada, california institute of technology, usa, sharif university of technology, iran
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Authors
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|