scholarly journals Description of fluid-tethered chains interfaces: advances in density functional theories and off-lattice computer simulations

2014 ◽  
Vol 17 (1) ◽  
pp. 12601 ◽  
Author(s):  
Sokołowski ◽  
Ilnytskyi ◽  
Pizio
Keyword(s):  
Computer Simulations ◽  
Density Functional ◽  
Tethered Chains ◽  
Lattice Computer

Computer Simulation of an Synthetic Ultraviolet Absorbent in the Interface of DMB and DMF

2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Density Functional ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Dynamic Density ◽  
Interface Phase ◽  
Simulation Results

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.

scholarly journals Clustering in the Absence of Attractions:  Density Functional Theory and Computer Simulations

2007 ◽  
Vol 111 (44) ◽  
pp. 12799-12808 ◽  
Author(s):  
Bianca M. Mladek ◽  
Dieter Gottwald ◽  
Gerhard Kahl ◽  
Martin Neumann ◽  
Christos N. Likos
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory

Influence of a small amount of tethered chains on wetting transitions: A density functional approach

2010 ◽  
Vol 75 (2) ◽  
pp. 221-241 ◽  
Author(s):  
Małgorzata Borówko ◽  
Andrzej Patrykiejew ◽  
Stefan Sokołowski ◽  
Tomasz Staszewski
Keyword(s):  
Density Functional ◽  
Functional Approach ◽  
Solid Surfaces ◽  
Wetting Transitions ◽  
Jones Potential ◽  
Lennard Jones ◽  
Layering Transitions ◽  
Gas Molecules ◽  
Surface Modified ◽  
Tethered Chains

A density functional approach to adsorption and phase behavior of a simple fluid from gas phase on a surface modified with a small amount of grafted chains is presented. The chains are modeled as freely jointed tangent spheres with end segments attached to the surface. The segments and gas molecules interact via the Lennard–Jones potential. We have found that the presence of preadsorbed chains considerably affects wettability of solid surfaces. An increase in the amount of grafted chains leads to a crossover between prewetting and layering transitions. This crossover occurs by merging of successive layering transitions.

Inconsistency of the density-functional theory of adsorption when using computer simulations

1979 ◽  
Vol 20 (5) ◽  
pp. 2147-2153 ◽  
Author(s):  
J. E. Lane ◽  
T. H. Spurling ◽  
B. C. Freasier ◽  
J. W. Perram ◽  
E. R. Smith
Keyword(s):  
Density Functional Theory ◽  
Computer Simulations ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

Density profiles of fluids in some special symmetries

1995 ◽  
Vol 73 (7-8) ◽  
pp. 432-439 ◽  
Author(s):  
Seong-Chan Lee ◽  
Zi-Hong Yoon ◽  
Soon-Chul Kim
Keyword(s):  
Free Energy ◽  
Computer Simulations ◽  
Hard Sphere ◽  
Density Functional ◽  
Energy Functional ◽  
Empirical Method ◽  
Density Profiles ◽  
Functional Approximation ◽  
Free Energy Functional ◽  
Lennard Jones

A free-energy-functional approximation based on a semi-empirical method is proposed. The main advantage of the free-energy-functional approximation is its accuracy compared with other models and its relative simplicity compared with other well-known weighted-density approximations. The free-energy-functional approximation is applied to predict the density profiles of the hard-sphere fluids and the Lennard–Jones fluids in some special symmetries. For the density profiles near a hard flat wall, the results reproduced the hard-sphere oscillatory structures qualitatively and quantitatively. For the density profiles of hard-sphere fluids confined in a spherical cage, the results are also in a fair agreement with the computer simulations. For Lennard–Jones fluids, two kinds of density-functional perturbation theories, the density-functional mean-field theory (DFMFT) and the density-functional perturbation theory (DFPT), examined. The results show that at higher temperature the DFPT compares well with computer simulations. However, the agreement deteriorates slightly as the temperature of the Lennard–Jones fluids is reduced. These results demonstrate that both the free-energy-functional approximation and the DFPT succesfully describe the inhomogeneous properties of classical fluids.

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