Adsorption of water molecules in slit pores

We report molecular dynamics (MD) simulations on the adsorption of water in attractive and repulsive slit pores, where the slit and a bulk region are in contact with each other. Water structure, surface force and adsorption behavior are investigated as a function of the overall density in the bulk region. The gas–liquid transition in both types of pores occurs at similar densities of the bulk region.     

A phase I, randomized study of combined IL-2 and therapeutic immunisation with antiretroviral therapy

Background  

Fully functional HIV-1-specific CD8 and CD4 effector T-cell responses are vital to the containment of viral activity and disease progression. These responses are lacking in HIV-1-infected patients with progressive disease. We attempted to augment fully functional HIV-1-specific CD8 and CD4 effector T-cell responses in patients with advanced chronic HIV-1 infection.     

The correlations in a star molecule fluid. Integral equation theory and Monte Carlo study

The structure of a starlike molecule (SLM) fluid with four arms of different length is studied by applying the associative Percus–Yevick integral equation (IE) theory and canonical Monte Carlo (MC) simulations. In the IE study the SLM fluid is modelled by a fluid of hard spheres with four associative sites on each sphere while the MC has been performed for a freely-joined tangent hard sphere fluid. The total radial distribution functions have been calculated in both approaches for different volume fraction regimes and different arm lengths. It is shown that the associative IE theory predicts the structure of SLM fluid best for relatively long arms and at high densities. Additionally, the dependence of the SLM centre–centre correlations on the functionality and fluid particle density has been analysed using the MC results.     

Overlapping Associating Fluids with Directional Bonds in a Bulk and Near a Hard Wall: Monte Carlo Study

Two models have been used in these Monte Carlo simulations: the original model with an angular-dependent associative interaction and a model with an angular-averaged potential, which is better suited for simulation and computationaly more efficient. We show that in the homogeneous case under the same conditions, both models yield a nearly identical interparticle structure, but with a slightly different degree of dimerization. This causes differences between these models in the local density distribution of monomers and dimers when an inhomogeneity is present, though the resulting local total density distribution is found to be the same. The theoretical predictions based on Wertheim's theory of association are always closer to the simulation data for the model with the angular-averaged potential.     

The structure of Lennard-Jones dimerizing spheres near a hard wall from the nonuniform wertheim Ornstein-Zernike equation

A dimerizing model of Lennard-Jones particles near a hard wall is studied using the inhomogeneous or second order Wertheim Ornstein-Zernike equation and the inhomogeneous associative Percus-Yevick closure. We investigate the influence of the degree of dimerization on the shape of the density profiles and on inhomogeneous pair correlation functions. This work was supported in parts by KBN of Poland (the Grant No. 3T09A 06210) and by Cray Research, Inc., of Mexico under its University Research and Development Grant Program. Garcia.