Numerical simulation, physicochemical

A number of steady-state simulations have been performed with the aim of analyzing the influence of numerical and physicochemical parameters, beginning... 

A growing number of works in computer science address the descriptive simulation of physicochemical systems through novel integration of (1) numerical simulations, (2) symbolic manipulations, and (3) analytic knowledge from mathematics. Typical examples of this attitude are the following ... 

For ease of fabrication and modular construction, tubular reactors are widely used in continuous processes in the chemical processing industry. Therefore, shell-and-tube membrane reactors will be adopted as the basic model geometry in this chapter. In real production situations, however, more complex geometries and flow configurations are encountered which may require three-dimensional numerical simulation of the complicated physicochemical hydrodynamics. With the advent of more powerful computers and more efficient computational fluid dynamics (CFD) codes, the solution to these complicated problems starts to become feasible. This is particularly true in view of the ongoing intensified interest in parallel computing as applied to CFD. 

In real production situations where geometric complexity and flow configurations warrant three-dimensional numerical simulations, computational fluid dynamic codes may be required to capture the complicated physicochemical hydrodynamics. This approach may begin to become feasible with the availability of powerful computers and efficient numerical algorithms. 

Understanding of the fundamental physicochemical properties of contaminants as they dictate the environmental fate and transport of chemicals in the environment. Development of commercially available computer software for the numerical simulation of contaminant transport in groundwaters. 

By reviewing microscopic observations, physicochemical properties and numerical simulations of colloid dynamics, BufQe et al. [24] have developed a three-component picture of the heteroaggregation of colloids. In marine systems the three components are inorganic colloids (IC), refractory organic matter (ROM) with characteristics similar to freshwater fulvic material, and fibrillar polymers (FP). 

F. Loeuillet, and W. Salamin (Physicochemical Characteristics group, Novartis, Switzerland) for their excellent technical assistance, to Dr. J. Wang (Physicochemical Characteristics group, Novartis, USA) for reviewing this manuscript and to Dr. H.-P. Grimm (GiMS AG, Switzerland) for his help in setting up the numerical simulations of permeabihty processes. 

Virtual crystal growth, i.e. numerical simulation of the heat- and mass-transport processes has become a standard tool for the development and optimization of academic and industrial crystal-growth processes [5,18,19]. This holds especially for the optimization of Bridgman-type crystal-growth configurations. A typical crystal growth setup implies a vast variety of coupled and interacting physicochemical processes, which have all to be taken into account as accurately as possible to... 

As shown in Table 26.1, time scales for physicochemical processes inside Li-ion batteries vary from a few seconds to hours during cycling. For modeUng and numerical simulation, very small time steps are required to resolve the process with the smallest time scale, and a large number of time steps are required to cover an entire charge/discharge cycle. In other words, the cost of the simulation of this transient process is very high. 

Leung 1993). PBPK models for a particular substance require estimates of the chemical substance-specific physicochemical parameters, and species-specific physiological and biological parameters. The numerical estimates of these model parameters are incorporated within a set of differential and algebraic equations that describe the pharmacokinetic processes. Solving these differential and algebraic equations provides the predictions of tissue dose. Computers then provide process simulations based on these solutions. 

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