Recently added articles from Collection of Czechoslovak Chemical Communications:
William R. Smith: friend, engineer, scientist, mathematician, and university administrator
Apr 01, 2008; ... This festschrift issue is dedicated to William (Bill) Smith, on the occasion of his 65th birthday on January 16 of this year. Both editors of this issue have had a rewarding personal and scientific interaction with Bill for more than forty years and the following gives recollections of ...
CHARGE DISTRIBUTION AND CONFORMATIONS OF WEAK POLYELECTROLYTE CHAINS IN POOR SOLVENTS
Apr 01, 2008; ... In this work we study the effect of mobility of charges in annealed polyelectrolytes on their conformational behavior in poor solvents. A combination of molecular dynamics and Monte Carlo simulation techniques was used to take the dissociation into account. We investigated the relation between ...
A POLARIZABLE THREE-SITE WATER MODEL WITH INTRAMOLECULAR POLARIZABILITY
Apr 01, 2008; ... The forgotten "atom dipole interaction model" in which several induced dipoles in a molecule can interact is investigated. This model leads to an anisotropic (tensor) polarizability of a molecule using only isotropic (scalar) atomic contributions. A three-site model of water reproducing the ...
SIMULATION OF FLUID PHASE EQUILIBRIA IN SQUARE-WELL FLUIDS: FROM THREE TO TWO DIMENSIONS
Apr 01, 2008; ... We study the influence of geometric restrictions on vapour/liquid coexistence properties and critical data of square-well fluids. Starting with three-dimensional bulk systems, we model the confinement by slit-like pores with decreasing slit widths arriving finally at planar (two-dimensional) ...
THE EFFECT OF CROSS INTERACTIONS ON MIXING PROPERTIES: NON-LORENTZ-BERTHELOT LENNARD-JONES MIXTURES
Apr 01, 2008; ... Binary mixtures of two identical Lennard-Jones fluids with non-Lorentz-Berthelot combining rules have been simulated at ambient-like conditions in order to examine the effect of cross interactions on mixing properties - excess volumes and enthalpies. Various combinations of deviations of both ...
ADSORPTION OF WATER ON TiO^sub 2^ AND SnO^sub 2^ SURFACES: MOLECULAR DYNAMICS STUDY
Apr 01, 2008; ... The structure and thermodynamics of water adsorbed at the (110) surface of rutile (α-TiO^sub 2^) and cassiterite (α-SnO^sub 2^) were studied by means of molecular dynamics simulations with atomic interactions represented by a classical forcefield based on the SPC/E model of water. To ...