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JOANNA RESZKO-ZYGMUNT WOJCIECH RŻYSKO STEFAN SOKOŁOWSKI ZOFIA SOKOŁOWSKA 《Molecular physics》2013,111(18):1589-1594
A density functional approach is used to study the adsorption and phase behaviour of a Lennard-Jones (LJ) fluid in slit-like pores with energetically heterogeneous walls, investigating how the randomly varying part of the fluid-solid potential imposed on a periodic ‘back-ground’ potential modifies the phase behaviour of the confined fluid. Non-local density functional theory is employed to describe the system. To study the system with a random external field, the method used is based on investigations of several replicas of the system and on averaging the final thermodynamic results over the replicas. 相似文献
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PAWEŁ BRYK JOANNA RESZKO-ZYGMUNT WOJCIECH RŻYSKO STEFAN SOKOŁOWSKI 《Molecular physics》2013,111(2):117-123
The confinement of a lattice fluid in a set of slitlike pores separated by semipermeable walls with a finite width has been studied. The walls are modelled by a square-well repulsive potential with a finite height. The thermodynamic properties and the phase behaviour of the system are evaluated by means of Monte Carlo simulations. For some states theoretical calculations have been made using a mean-field-type theory. These investigations confirm previous findings for confined Lennard-Jones fluids, obtained from a density functional approach. For intermediate and low potential barriers that separate the pores, the isotherms exhibit two hysteresis loops and the liquid-vapour coexistence curve divides into two branches describing condensation inside the pore and inside the permeable wall. These two branches are separated by a triple point. At temperatures lower than the triple point temperature, the condensation takes place instantaneously in both the pore and inside the permeable wall. It was found that when the temperature is scaled by the bulk critical temperature, the phase diagram emerging from this simple mean-field treatment is close to the phase diagram obtained from simulation. 相似文献
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SERGEY MOLCHANOV WOJCIECH ORZELSKI ADAM GRYFF-KELLER MAREK J. POTRZEBOWSKI 《Molecular physics》2013,111(2):273-286
Ab initio GIAO-CHF and DFT(B3LYP) molecular geometry optimization and magnetic shielding tensor calculations of carbon nuclei of 3,5-dichlorophenylacetylene have been performed using 6–311G?? and 6–311+G(2d,p) basis sets. The isotropic 13C chemical shifts, needed for comparison, have been measured in C6D12 solution. The principal elements of the shielding tensor of the carbon nuclei in the investigated molecule in the solid state have been determined from an intensity analysis of the spinning sidebands in 1H-13C CP/MAS NMR spectra. Shielding anisotropy parameters of the acetylenic carbons have been independently determined using the method based on proton-coupled 13C nematic phase spectra as well as from the interpretation of the 13C longitudinal relaxation rates. The latter data have been analysed assuming the molecular reorientation to be the rotational diffusion of an asymmetrical top, which has provided, apart from the diffusion coefficients, an additional check on the reliability of the theoretical calculation of the shielding tensors. In general, satisfactory agreement between the theoretical and experimental results has been achieved. 相似文献
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