Study of temperature and density effect on local structure in methylamine-water mixture using molecular dynamics simulation

The study of small functionalized organic molecules in aqueous solution is useful first step towards gaining a basic understanding of the behavior of biomolecular system in their natural aqueous environments. Methylamine is the chemical compound with a formula of MeNH2 and used as a building block for the synthesis of the organic compounds. Methylamine is a good nucleophile as it is highly basic and unhindered. Radial distribution functions are the primary linkage between macroscopic thermodynamic properties and intermolecular interactions of fluids and fluid mixtures. In computational mechanics and statistical mechanics, a radial distribution function g(r), describes how to density of surrounding matter varies as a function of the distance from the particular point. g(r) is fundamental importance in thermodynamics because macroscopic thermodynamic quantities can be calculated using g(r). Radial distribution function is one of the most important way to study structure of biomolecules and organic compound substance.