GENERAL RESEARCH Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models
نویسندگان
چکیده
Department of Chemical Engineering, Colorado School of Mines, Golden, Colorado 80401, Department of Materials Science & Engineering and Department of Chemical & Fuel Engineering, University of Utah, Salt Lake City, Utah 84112, Department of Chemical Engineering, Vanderbilt University, Nashville, Tennesee 37235, and Chemical Technology Division and Nanomaterials Theory Institute, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110
منابع مشابه
Molecular dynamics studies on the denaturation of polyalanine in the presence of guanidinium chloride at low concentration
Molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. By this method we can calculate many chemical and biochemical properties of large scale biological systems. In this work all-atom molecular dynamics simulation of polyalanine (PA) was investigated in the presence of 0.224, 0.448, 0.673, 0.897 and 1.122 M of guanidinium chlorid...
متن کاملTransport 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 کاملMolecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملA comparison of united atom, explicit atom, and coarse-grained simulation models for poly(ethylene oxide).
We compare static and dynamic properties obtained from three levels of modeling for molecular dynamics simulation of poly(ethylene oxide) (PEO). Neutron scattering data are used as a test of each model's accuracy. The three simulation models are an explicit atom (EA) model (all the hydrogens are taken into account explicitly), a united atom (UA) model (CH(2) and CH(3) groups are considered as a...
متن کاملLiquid-vapor equilibria and interfacial properties of n-alkanes and perfluoroalkanes by molecular simulation.
A molecular dynamics study is presented to assess the performance of a united-atom model in the prediction of liquid-vapor interfacial properties for short-chain perfluoroalkanes and their alkane counterparts. In particular, the ability of this model to discriminate between the surface-energy values of these two types of compounds was investigated over a wide temperature range corresponding to ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2003