Molecular Simulation and Industrial Applications: Methods, Examples, and ProspectsKeith E. Gubbins, Nick Quirke Taylor & Francis, 1996 - 537 trang First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company. |
Thuật ngữ và cụm từ thông dụng
acid adsorbed adsorption algorithm amphiphile angles anisotropic applications atom-atom atomic solvation parameters atoms average bilayer calculated carbon cell chain charge Chem chemical potential coefficients Computer Simulation configurations coordinates crystal structure density determined diffusion dimensional dipole effects electron electrostatic Equation equilibration equilibrium ethane experimental data Figure fluids force field function Gibbs ensemble grand potential hydrocarbon hydrogen bonding interface intermolecular potential kcal/mol lattice Lennard-Jones lipid liquid loop MD simulation methane method mixtures Molec molecular dynamics molecular dynamics simulation molecular mechanics molecular simulation Monte Carlo simulations nitrogen number of atoms obtained oxygen particles peptide performed phase equilibria Phys polymer pore potential energy predict pressure processor properties protein rat trypsin residues sampling sidechain site-site solid solubility parameters solution solvation solvation energy solvation free energy solvent superoxide surface surfactants Table technique temperature theory thermodynamic tion torsion transition trypsin values velocity water molecules YBa₂ zeolite