title: Effect of temperature and pressure on the structure, dynamics, and hydrogen bond properties of liquid N-methylacetamide: a molecular dynamics study.
abstract: The structure and dynamical properties of liquid N-methylacetamides (NMA) are calculated at five different temperatures and at four different pressures using classical molecular dynamics simulations. Our results are analyzed in terms of pressure-induced changes in structural properties by investigating the radial distribution functions of different atoms in NMA molecule. It is found that the first peak and also the second peak of C-O and N-H are well defined even at higher temperature and pressure. It is also observed that the number of hydrogen bonds increase with application of pressure at a given temperature. On the other hand, the calculated hydrogen bond energy (E(HB)) shows that the stability of hydrogen bond decreases with increasing of pressure and temperature. Various dynamical properties associated with translational and rotational motion of neat NMA are calculated and the self-diffusion coefficient of NMA is found to be in excellent agreement with the experiment and the behavior is non-Arrhenius at low temperatures with application of pressures. The single particle orientational relaxation time for dipole vector and N-C vector are also calculated and it is found that the orientational relaxation time follows Arrhenius behavior with a variation of temperature and pressure.
authors.affiliation: School of Basic Sciences, Indian Institute of Technology, Bhubaneswar, India.
authors.forename: Subrat Kumar
authors.initials: SK
authors.lastname: Pattanayak
authors.forename: Nidhi
authors.initials: N
authors.lastname: Prashar
authors.forename: Snehasis
authors.initials: S
authors.lastname: Chowdhuri
mesh_terms: D000081:Acetamides / Q000737:chemistry*; D000641:Ammonia / Q000737:chemistry; D004058:Diffusion; D006860:Hydrogen Bonding; D000432:Methanol / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011312:Pressure; D013696:Temperature; D014867:Water / Q000737:chemistry
chemical_list: D000081:Acetamides; D014867:Water; D000641:Ammonia; C018595:N-methylacetamide; D000432:Methanol