Molecular-Dynamics Investigation of Phase Equilibrium and Surface Tension in Argon−Neon System

2008 ◽  
Vol 112 (44) ◽  
pp. 17231-17234 ◽  
Author(s):  
Vladimir G. Baidakov ◽  
Sergey P. Protsenko
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Phase Equilibrium

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Surface Tension of Aluminum Oxide: A Molecular Dynamics Study

2021 ◽  
Author(s):  
Ensieh Yousefi ◽  
Youqing Sun ◽  
Anil Kunwar ◽  
Muxing Guo ◽  
N. Moelans ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Aluminum Oxide

Simulation of fluid/gel phase equilibrium in lipid vesicles

Soft Matter ◽  
2019 ◽  
Vol 15 (40) ◽  
pp. 8102-8112 ◽  
Author(s):  
David Stelter ◽  
Tom Keyes
Keyword(s):  
Molecular Dynamics ◽  
Phase Equilibrium ◽  
Size Effects ◽  
Finite Size ◽  
Lipid Vesicles ◽  
Finite Size Effects ◽  
Gel Phase ◽  
20 Nm

Simulation of DPPC lipid vesicles of diameter 10 nm (1350 lipids), 20 nm (5100 lipids) and 40 nm (17 600 lipids) is performed using statistical temperature molecular dynamics (STMD), to study finite size effects upon the gel/fluid transition.

scholarly journals Interface Characteristics of Neat Melts and Binary Mixtures of Polyethylenes from Atomistic Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1059
Author(s):  
Sanghun Lee ◽  
Curtis W. Frank ◽  
Do Y. Yoon
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Surface Segregation ◽  
Surface Region ◽  
Polymer Chains ◽  
Methyl Groups ◽  
Free Standing ◽  
Dynamics Simulations

Molecular dynamics simulations of free-standing thin films of neat melts of polyethylene (PE) chains up to C150H302 and their binary mixtures with n-C13H28 are performed employing a united atom model. We estimate the surface tension values of PE melts from the atomic virial tensor over a range of temperatures, which are in good agreement with experimental results. Compared with short n-alkane systems, there is an enhanced surface segregation of methyl chain ends in longer PE chains. Moreover, the methyl groups become more segregated in the surface region with decreasing temperature, leading to the conclusion that the surface-segregation of methyl chain ends mainly arises from the enthalpic origin attributed to the lower cohesive energy density of terminal methyl groups. In the mixtures of two different chain lengths, the shorter chains are more likely to be found in the surface region, and this molecular segregation in moderately asymmetric mixtures in the chain length (C13H28 + C44H90) is dominated by the enthalpic effect of methyl chain ends. Such molecular segregation is further enhanced and dominated by the entropic effect of conformational constraints in the surface for the highly asymmetric mixtures containing long polymer chains (C13H28 + C150H3020). The estimated surface tension values of the mixtures are consistent with the observed molecular segregation characteristics. Despite this molecular segregation, the normalized density of methyl chain ends of the longer chain is more strongly enhanced, as compared with the all-segment density of the longer chain itself, in the surface region of melt mixtures. In addition, the molecular segregation results in higher order parameter of the shorter-chain segments at the surface and deeper persistence of surface-induced segmental order into the film for the longer chains, as compared with those in neat melt films.

Molecular Dynamics Study of Anatase TiO2 Nanoparticles in Water and Vacuum Environments

2012 ◽  
Author(s):  
George Okeke ◽  
Robert B. Hammond ◽  
S. Joseph Antony
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Surface Energy ◽  
Tio2 Nanoparticles ◽  
Anatase Tio2 ◽  
Particle Sizes ◽  
Metallic Oxides ◽  
Wide Range ◽  
Enhanced Properties ◽  
Dynamics Simulations

Nanoparticles are nanometer sized metallic oxides which possess enhanced properties that are desirable to a wide range of industries. In this study, we investigate structural and surface properties of anatase TiO2 nanoparticles in vacuum and water environments using molecular dynamics simulations. The particle sizes ranged from 2 to 6 nm and simulations were performed at 300 K. Surface energy of the particles in vacuum was seen to be higher than that of the particles in water by about 100% for the smaller particles (i.e. 2 and 3nm) and about 60% for the larger particles (i.e. 4 to 6 nm). Surface energy of the particles in both environments, is seen to increase to a maximum (optimum value) as the particle size increases after which no further significant increase is observed. In vacuum, studies carried out at temperatures ranging from 300–2500 K showed a high dependence of surface energy on temperature. The estimated surface tension of water is seen to agree quite well with that of experiments.

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