Molecular liquid state mathematical model

The relevant literature on lactose dissolution in water has been reviewed in a paper which describes a mathematical model for this process/ Short time scale molecular dynamics simulations of sucrose in water and DMSO indicated that the conformations in both solvents are similar to that accepted in the crystalline state/ Solid-liquid equilibria for aqueous sucrose have been studied by use of an UNIQUAC model/ A comparison of GROMOS force field and Ha force field in molecular dynamics simulations of glucose crystals indicated superior performance by the latter method/ Predicted crystal structures of P-D-glucose, P-D-galactose, P-D-allose, a-D-glucose, a-D-galactose, and a-D-talose matched or nearly matched the X-ray-derived data in four cases/ ... 

In the following sections, we shah demonstrate that the observed behavior of electro-optic activity with chromophore number density can be quantitatively explained in terms of intermolecular electrostatic interactions treated within a self-consistent framework. We shall consider such interactions at various levels to provide detailed insight into the role of both electronic and nuclear (molecular shape) interactions. Treatments at several levels of mathematical sophistication will be discussed and both analytical and numerical results will be presented. The theoretical approaches presented here also provide a bridge to the fast-developing area of ferro- and antiferroelectric liquid crystals [219-222]. Let us start with the simplest description of our system possible, namely, that of the Ising model [223,224]. This model is a simple two-state representation of the to-... 

The fllm theory is the simplest model for interfacial mass transfer. In this case it is assumed that a stagnant fllm exists near the interface and that all resistance to the mass transfer resides in this fllm. The concentration differences occur in this film region only, whereas the rest of the bulk phase is perfectly mixed. The concentration at the depth I from the interface is equal to the bulk concentration. The mass transfer flux is thus assumed to be caused by molecular diffusion through a stagnant fllm essentially in the direction normal to the interface. It is further assumed that the interface has reached a state of thermodynamic equilibrium. The mass transfer flux across the stagnant film can thus be described as a steady diffusion flux. It can be shown that within this steady-state process the mass flux will be constant as the concentration profile is linear and independent of the diffusion coefficient. Consider a gas-liquid interface, as sketched in Fig. 5.16. The mathematical problem is to formulate and solve the diffusion flux equations determining the fluxes on both sides of the interface within the two films. The resulting concentration profiles and flux equations can be expressed as ... 

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