Molecular dynamicsdielectric constantsdipolar fluidsWe report simulation calculations of the static dielectric constant and other distribution functions for a fluid sample of 125 two-centre Lennard-Jones molecules. The molecular dipole moment was due to equal and opposite partial point charges on the ...
molecular dynamics methodoscillationspermittivitypotential energy functionswater/ frequency-dependent dielectric constantlongitudinal wavevector-dependent dielectric constantTIP4P water modelA computer adapted theory for self-consistent calculations of the wavevector- and frequencydependent dielectric constant for ...
Implicit models for evaluation of electrostatic energies in proteins include dielectric constants that represent effect of the protein environment. Unfortunately, the results obtained by such models are very sensitive to the value used for the dielectric constant. Furthermore, the factors that determine ...
Molecular dynamics simulations of fluorinated ethanes 1,1,1,2-tetrafluoroethane1,1,1-trifluoroethaneDifferences in thermodynamic properties are investigated by means of constant pressure-constant temperature ... M Lísal,V Vacek - 《Molecular Physics》 被引量: 30发表: 1996年 Measurement and formulat...
The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: Experiment, simulations, and empirical equations The static dielectric constant of water was calculated by molecular dynamics simulations using the SPC/E water model up to 1273 K and pressures to 20 ...
molecular interactionssolute-solvent potentialdielectric constantdielectric relaxation timeMolecular dynamics simulation of aqueous solution of acetone was made using Lennard–Jones 12-6-1 potentials to describe the solute–solvent interactions and TIP4P to describe the water–water interactions. The Morokuma ...
Plasma deposition of low dielectric constant (k = 2.2~2.4) boron nitride on methylsilsesquioxane-based nanoporous films. J. Appl. Phys. 96, 6679–6684 (2004). Article ADS CAS Google Scholar Glavin, N. R. et al. Amorphous boron nitride: a universal, ultrathin dielectric for 2D ...
The dielectric constant of a polarizable water model is estimated for several thermodynamic states at elevated temperatures and reduced densities relative to ambient conditions using molecular dynamics simulations. An extended Lagrangian formulation of induced polarization is used in these simulations in conjun...
Implicit methods for modeling protein electrostatics require dielectric properties of the system to be known, in particular, the value of the dielectric constant of protein. While numerous values of the internal protein dielectric constant were reported in the literature, still there is no consensus of...
A self-consistent computer adapted theory to calculate the wavevector- and frequency-dependent dielectric constant of polar fluids with permanent dipoles is proposed. The dielectric tensor of the Stockmayer fluid is evaluated in a wide region of wavevectors and frequencies using molecular dynamics ...