Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide
نویسنده
چکیده
We present the first nonadditive molecular dynamics simulation of organic liquids, studying the structure and energetics of methanol and N-methylacetamide. Beginning with an additive potential that reproduces the structure and energetics of these liquids quite well, we have shown that one can simply reduce the atomic charges by a scale factor in the range of 0.88-0.90 and add isotropic atomic polarizabilities to create nonadditive models that also quite accurately reproduce the structures and energies of these liquids. Thus, we have a clear pathway for the general inclusion of nonadditive effects for organic and biological molecules.
منابع مشابه
Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
In this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as r...
متن کاملCalculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation
In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and <span style="font-size: 10pt; colo...
متن کاملInterplay between Hydrogen Bonding and Vibrational Coupling in Liquid N-Methylacetamide
Intrinsically disordered proteins play an important role in biology, and unraveling their labile structure presents a vital challenge. However, the dynamical structure of such proteins thwarts their study by standard techniques such as X-ray diffraction and NMR spectroscopy. Here, we use a neat liquid composed of N-methylacetamide molecules as a model system to elucidate dynamical and structura...
متن کاملInvestigation of Monte Carlo, Molecular Dynamic and Langevin dynamic simulation methods for Albumin- Methanol system and Albumin-Water system
Serum Albumin is the most aboundant protein in blood plasma. Its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. In this paper,Albumin-methanol solution simulation is carried out by three techniques including MonteCarlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. Byinvestigating energy changes by time and temperature (between 27...
متن کاملStructure and dynamics of nonaqueous mixtures of dipolar liquids. II. Molecular dynamics simulations
Molecular dynamics simulations have been used to study mixtures of acetone/methanol, acetonitrile/ methanol, and acetone/acetonitrile over their entire composition range. Using the effective pair potentials of the neat liquids, the simulations reproduce much of the experimental spectra presented in the previous paper @D. S. Venables, A. Chiu, and C. A. Schmuttenmaer, J. Chem. Phys. 113, 3243 ~2...
متن کامل