Search
Now showing items 1-10 of 23
Interaction of nanoparticles with ideal liquid-liquid interfaces
(2009)
Using molecular simulations the interaction between a noncharged nanoparticle and an ideal liquid-liquid interface is studied. The free energy profile as function of nanoparticle-interface separation is determined using ...
Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid
(American Physical Society, 2006-06-28)
We present methodologies for calculating the direct correlation function c(1,2), the cavity function y(1,2), and the bridge function b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present ...
Monte Carlo simulations of liquid crystals near rough walls
(American Institute of Physics, 2005-02-15)
The effect of surface roughness on the structure of liquid crystalline fluids near solid substrates is studied by Monte Carlo simulations. The liquid crystal is modeled as a fluid of soft ellipsoidal molecules and the ...
Liquid-crystal-mediated force between a cylindrical nanoparticle and substrate
(American Physical Society, 2007-10-25)
Using classical density functional theory, the structure of a molecular fluid around a cylindrical nanoparticle near a solid substrate is studied. The solvent-mediated force between the nanoparticle and the substrate is ...
Molecular simulation of hydrophobin adsorption at an oil-water interface
(American Chemical Society, 2012-05-16)
Hydrophobins are small, amphiphilic proteins expressed by strains of filamentous fungi. They fulfill a number of biological functions, often related to adsorption at hydrophobic interfaces, and have been investigated for ...
Molecular structure and phase behaviour of hairy-rod polymers
(Royal Society of Chemistry, 2009)
Using dissipative particle dynamics simulations the relationship between molecular architecture and phase behaviour in model hairy-rod polymers is studied. In agreement with experimental and theoretical studies the phase ...
How stable are amphiphilic dendrimers at the liquid liquid interface?
(Royal Society of Chemistry, 2013)
By means of molecular dynamics simulations the free energy of adsorption of model dendrimer characterized by monomers of different chemical affinity is predicted as a function of the number and position of the monomers. ...
Thermodynamics of linear and star polymers at fluid interfaces
(Royal Society of Chemistry, 2015)
Performing molecular dynamics simulations on model systems we study the structural changes and thermodynamic stability of polymers of varying topology (linear and star-shaped) at interface between two liquids. We find that ...
Morphological transitions in polymer vesicles upon bilayer swelling with small hydrophobic molecules in water
(Royal Society of Chemistry, 2013)
We show that when unilamellar polymer vesicles dispersed in water made from a blockcopolymer, in this case poly((ethylene oxide)45-block-(methyl methacrylate)164), poly((ethylene oxide)45-block-(methyl methacrylate)170), ...
Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions
(American Institute of Physics, 2008)
Using classical density functional theory, the liquid crystal (LC)-mediated interaction between a cylindrical nanoparticle and a structured substrate is studied. The surface is structured by cutting a rectangular groove ...