scholarly journals Interfacial tension behavior of binary and ternary mixtures of partially miscible Lennard-Jones fluids: A molecular dynamics simulation

1999 ◽  
Vol 110 (16) ◽  
pp. 8084-8089 ◽  
Author(s):  
Enrique Dı́az-Herrera ◽  
José Alejandre ◽  
Guillermo Ramı́rez-Santiago ◽  
F. Forstmann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Tension ◽  
Ternary Mixtures ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Binary And Ternary Mixtures ◽  
Partially Miscible

scholarly journals Molecular Dynamics Simulation of Tolman Length and Interfacial Tension of Symmetric Binary Lennard–Jones Liquid

Symmetry ◽  
2021 ◽  
Vol 13 (8) ◽  
pp. 1376
Author(s):  
Hideki Kanda ◽  
Wahyudiono ◽  
Motonobu Goto
Keyword(s):  
Molecular Dynamics ◽  
Interfacial Tension ◽  
Large Scale ◽  
Interfacial Area ◽  
Dynamics Simulation ◽  
Continuum Approximation ◽  
Lennard Jones ◽  
Partially Miscible ◽  
Tolman Length ◽  
Dividing Surface

The Tolman length and interfacial tension of partially miscible symmetric binary Lennard–Jones (LJ) fluids (A, B) was revealed by performing a large-scale molecular dynamics (MD) simulation with a sufficient interfacial area and cutting distance. A unique phenomenon was observed in symmetric binary LJ fluids, where two surfaces of tension existed on both sides of an equimolar dividing surface. The range of interaction εAB between the different liquids and the temperature in which the two LJ fluids partially mixed was clarified, and the Tolman length exceeded 3 σ when εAB was strong at higher temperatures. The results show that as the temperature or εAB increases, the Tolman length increases and the interfacial tension decreases. This very long Tolman length indicates that one should be very careful when applying the concept of the liquid–liquid interface in the usual continuum approximation to nanoscale droplets and capillary phase separation in nanopores.

A molecular dynamics simulation of the Lennard‐Jones liquid–vapor interface

1988 ◽  
Vol 89 (6) ◽  
pp. 3789-3792 ◽  
Author(s):  
M. J. P. Nijmeijer ◽  
A. F. Bakker ◽  
C. Bruin ◽  
J. H. Sikkenk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Vapor Interface ◽  
Lennard Jones ◽  
Liquid Vapor

scholarly journals The Amphoteric and Hydrophilic Properties of Cartilage Surface in Mammalian Joints: Interfacial Tension and Molecular Dynamics Simulation Studies

Molecules ◽  
2019 ◽  
Vol 24 (12) ◽  
pp. 2248 ◽  
Author(s):  
Katarzyna Janicka ◽  
Piotr Beldowski ◽  
Tomasz Majewski ◽  
Wieslaw Urbaniak ◽  
Aneta D. Petelska
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Interfacial Tension ◽  
Isoelectric Point ◽  
Dynamics Simulation ◽  
Cartilage Surface ◽  
Gaussian Shape ◽  
Fixed Charges ◽  
Short Range Repulsion ◽  
Main Determinants

In this paper, we explain the amphoteric character of the cartilage surface by studying a lipid bilayer model built from phospholipids. We examined the interfacial tension values and molecular dynamics simulation in solutions of varying pH. The effects of negative and positive charge density (or fixed charges) on the (cartilage/cartilage) friction coefficient were investigated. In physiological (or synovial) fluid, after the isoelectric point (pI), the curve of interfacial tension decreases rapidly as it reaches pH 7.4 and then approaches a constant value at higher pH. It was shown that the curve of the interfacial tension curve exhibits a maximum value at the isoelectric point with a Gaussian shape feature. The phospholipid bilayers facilitate an almost frictionless contact in the joint. Moreover, the slippage of the bilayer and the short-range repulsion between the surfaces of the negatively charged cartilage surfaces are the main determinants of the low frictional properties of the joint.

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