Molecular dynamics simulation study of liquid waters and its properties

Abstract

This thesis focuses on Molecular Dynamics (MD) simulation study of liquid water newlinemodeled by TIP4P/2005 potential. Structure and dynamics of liquid modeled by this newlinepotential is discussed over a wide range of temperatures and at three pressures 1, 1000 newlineand 10000 bar. We also discuss the results from analysis of liquid water structure and newlinedynamics under the influence of static electric fields of magnitude 0.1, 0.4 and 1.0 V/nm. newlineChapter 1 provides an overview of the literature which is relevant for this work. newlineSection 1.1 discusses the stable and metastable regions of liquid water and section 1.2 newlinediscusses the important bulk thermodynamic properties of liquid water. Structural studies newlineare presented in section 1.3. Both experimental and simulation studies of the structure newlineis surveyed here. Section 1.4 illustrate the dynamic studies of liquid water. Studies on newlinehydrogen bond network with emphasis on donor-acceptor asymmetry is discussed in newlinesection 1.5. Structure of high pressure liquid water is reported in section 1.6 and section newline1.7 presents the literature data available on studies of liquid water under the influence of newlineelectric field. newlineChapter 2 focuses on relevant computational methods employed in this work. We newlineperformed Molecular Dynamics (MD) simulation of TIP4P/2005 water potential at newlineseveral state points under isothermal-isobaric ensemble. Overview of this chapter is newlinegiven in section 2.1. Model system and the interaction potential is discussed in section newline2.2. System size studied, surface effects, periodic boundary conditions, minimum newlineimage convention and long-range interaction is discussed in section 2.3. Basics of MD newlinesimulations is reported in section 2.4. In section 2.5, we discuss the isothermal-isobaric newlineensemble which is used for all our simulations. We performed all the MD simulations using GROMACS package, the details of which is presented in section 2.6. Section 2.7 newlinediscusses the importance of equilibration of a system and the reproducibility of results. newlineFinally, in section 2.8, we mention the visualization