Date of Award

2011

Degree Type

Thesis

Degree Name

Master of Science

Program

Applied Mathematics

Supervisor

Dr. Colin Denniston

Abstract

The TIP3P water model is widely used in biological and chemical applications because of its simplicity, computational efficiency and reasonable reproduction of liquid water proper­ ties at ambient conditions. The focus of this thesis is the study of the nonlocal properties of TIP3P water model by means of molecular dynamics computer simulation. We measure the wavevector-dependent dielectric function which is found to behave similarly to the one previously calculated for the BJH water model, and map the result to an electrostatic energy functional theory. Also, we determine the coefficients of the number density gradient expan­ sion of the free energy density up to the fourth order, and, hence, the nonlocal bulk modulus of liquid water. The second-order coefficient is found to be negative and its value agrees with the one recently calculated in the framework of the square gradient theory, while the fourth-order coefficient is positive and ensures the stability of the gradient expansion theory.

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