Computer simulation studies

Koneshan S and Rasaiah J C 2000 Computer simulation studies of aqueous sodium chloride solutions at 298K and 683K J. Chem. Phys. 113 8125... 

Bates M A and Luckhurst G R 1996 Computer simulation studies of anisotropic systems. 26. Monte Carlo investigations of a Gay-Berne discotic at constant pressure J. Chem. Phys. 104 6696-709... 

Muller M, Wittmer J P and Cates M E 1996 Topological effects in ring polymers a computer simulation study Phys. Rev. E 53 5063... 

Kurst G R, R A Stephens and R W Phippen 1990. Computer Simulation Studies of Anisotropic iystems XIX. Mesophases Formed by the Gay-Berne Model Mesogen. Liquid Crystals 8 451-464. e F J, F Has and M Orozco 1990. Comparative Study of the Molecular Electrostatic Potential Ibtained from Different Wavefunctions - Reliability of the Semi-Empirical MNDO Wavefunction. oumal of Computational Chemistry 11 416-430. 

The net percentage of soflds in the clarifier underflows increases in going from the first to the second to the third clarifier. Typical values are 11, 15, and 21% soflds, respectively. Clarifier operations have been investigated by computer simulation studies (17). 

A. de Keizer, T. Michalski, G. H. Findenegg. Fluids in pores experimental and computer simulation studies of multilayer adsorption, pore condensation and critical point shifts. Pure Appl Chem (55 1495-1502, 1991. 

Both extreme models of surface heterogeneity presented above can be readily used in computer simulation studies. Application of the patch wise model is amazingly simple, if one recalls that adsorption on each patch occurs independently of adsorption on any other patch and that boundary effects are neglected in this model. For simplicity let us assume here the so-called two-dimensional model of adsorption, which is based on the assumption that the adsorbed layer forms an individual thermodynamic phase, being in thermal equilibrium with the bulk uniform gas. In such a case, adsorption on a uniform surface (a single patch) can be represented as... 

FIG. 3 Model stepped surface used in computer simulation studies. 

At this point we should also recall another application of the already mentioned Bernal model of amorphous surface. Namely, Cascarini de Torre and Bottani [106] have used it to generate a mesoporous amorphous carbonaceous surface, with the help of computer simulation and for further application to the computer simulation study of adsorption. They have added a new component to the usual Bernal model by introducing the possibility of the deletion of atoms, or rather groups of atoms, from the surface according to some rules. Depending on the particular choice of those rules, surfaces of different porosity and structure can be obtained. In particular, they have shown examples of mono- as well as pohdispersed porous surfaces... 

In the light of the above questions, it is tempting to refer to the results emerging from numerous theoretical and computer simulation studies [40,41,85-88,129-131] of the random field Ising model, and we shall do so, but only after completing the present discussion. 

H. P. Kaukonen, R. M. Nieminen. Computer simulations studies of the catalytic oxidation of carbon monoxide on platinum metals. J Chem Phys 97 4380- 386, 1989. 

G. M. Foo, R. B. Pandey. Computer simulation study of the permeabihty of driven polymers through porous media. Phys Rev E 57 5738-5744, 1995. 

S. Murad, P. Ravi, J. G. Powles. A computer simulation study of fluids in model slit, tubular and cubic micropores. J Chem Phys 95 9771, 1993. 

D. Y. Li, L. Q. Chen. Morphological evolution of coherent multivariant TiNi precipitates in Ti-Ni alloys under an applied stress-a computer simulation study. Acta Mater 46 639, 1998. 

The computer simulation study of the operation of the tubular free radical polymerization reactor has shown that the conversion and the product properties are sensitive to the operating parameters such as initiator type, jacket temperature, and heat transfer for a reactor of fixed size. The molecular weight-conversion contour map is particularly significant and it is used in this paper as a basis for a comparison of the reactor performances. 

To understand the origin of this high catalytic activity and the enantioselectivity a series of computer simulation studies was carried out to determine the most favourable locations for 1,3-dithiane-l-oxide (R=H and... 

Yethiraj, A. (2003) Computer simulation study of two-dimensional polymer solutions. Macromolecules, 36, 5854-5862. 

Jackson, C., Computer simulation study of multi-detector size-exclusion chromatography of branched molecular mass distributions, /. Chromatogr. A, 662,... 

Jackson, C. and Yau, W. W., Computer simulation study of multidetector size-exclusion chromatography. Flory-Schulz molecular weight distribution, in Chromatographic Characterization of Polymers, Hyphenated and Multidimensional Techniques, Provder, T., Barth, H. G., and Urban, M. W., Eds., American Chemical Society, Washington, D.C., 1995, chap. 6. 

The effect of water molecules on pericyclic reactions can also be compared with the effects of Lewis acids on these reactions. The enhanced polarization of the transition state in these reactions would lead to stronger hydrogen bonds at the polar groups of the reactants, which will result in a substantial stabilization of the transition states in the same way Lewis acids do. A computer-simulation study on the Diels-Alder reaction of cyclopentadiene by Jorgensen indicated that this effect contributes about a factor of 10 to the rates.7... 

Schwartz, B. J. and Rossky, P. J. Aqueous solvation dynamics with a quantum mechanical solute computer simulation studies of the photoexcited hydrated electron, J.Chem.Phys., 101 (1994), 6902-6916... 

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