Liquid structure computational methods

Of particular interest has been the study of the polymer configurations at the solid-liquid interface. Beginning with lattice theories, early models of polymer adsorption captured most of the features of adsorption such as the loop, train, and tail structures and the influence of the surface interaction parameter (see Refs. 57, 58, 62 for reviews of older theories). These lattice models have been expanded on in recent years using modem computational methods [63,64] and have allowed the calculation of equilibrium partitioning between a poly-... 

Monte Carlo simulations are an efficient way of predicting liquid structure, including the preferred orientation of liquid molecules near a surface. This is an efficient method because it is not necessary to compute energy derivatives, thus reducing the time required for each iteration. The statistical nature of these simulations ensures that both enthalpic and entropic effects are included. 

Gas-liquid bubble columns and gas-liquid-solid slurry bubble columns are widely used in the chemical and petrochemical industries for processes such as methanol synthesis, coal liquefaction, Fischer-Tropsch synthesis and separation methods such as solvent extraction and particle/gas flotation. The hydrodynamic behavior of gas-liquid bubble columns and gas-liquid-solid slurry bubble columns are of great importance for the design and scale-up of reactors. Although the hydrodynamics of the bubble and slurry bubble columns has been a subject of intensive research through experiments and computations, the flow structure quantification of complex multi-phase flows are still not well understood, especially in the three-dimensional region. In bubble and slurry bubble columns, the presence of gas bubbles plays an important role to induce appreciable liquid/solids mixing as well as mass transfer. The flows within these systems are divided into two... 

Chemical Process Equipment Selection and Design Stanley M. Walas Chemical Process Structures and Information Flows Richard S.H. Mah Computational Methods for Process Simulation W. Fred Ramirez Constitutive Equations for Polymer Melts and Solutions Ronald G, Larson Fundamental Process Control David M. Prett and Carlos E, Garcia Gas-Liquid-Solid Fluidization Engineering Liang-Shih Fan Gas Separation by Adsorption Processes Ralph T. Yang... 

With the advent of fast computers, numerical simulations of liquid structure have become practical. There are two principal simulation methods, h Monte Carlo method and molecular dynamics. The Monte Carlo method is so named because it uses a random number generator, reminiscent of the six-sided random number generators (dice) used in gambling casinos, such as those in Monte Carlo. This method was pioneered by Metropolis. ... 

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