Molecular dynamics calculations have been carried out for a model of liquid acetonitrile. Results are reported for correlation functions appropriate to infrared, Raman and N.M.R. measurements, and very good agreement with experiment is found. Both the tumbling and the spinning motion of the ...
Molecular motion in the lyotropic liquid crystal system containing potassium palmitate: A study of proton spin-lattice relaxation times Proton magnetic resonance of mixtures of 1 mol potassium palmitate/6.3 mol D 2O have yielded information about the phase transitions as well as the frequencies and ...
Newtonian equations of motion of molecules were solved according to the method of constraints proposed by Ryckaert et al. Atomic radial distribution functions and corresponding partial structure functions at 24 and 93 °C were given and compared with theoretical calculations for the pentamer–monomer ...
Nuclear magnetic resonance (NMR) is used to study molecular motion in two fully aromatic oriented liquid-crystal (LC) polymers (the copolymer with the brand name Vectra and poly-paraphenylphenyleneterephthalate) at high temperatures up to 610 K. Above the temperature of the thermotropic transition,...
Therefore, when studying atom velocities and co-ordinates, the finite difference method is usually employed to derive equations of motion [54]. In recent years, such simulations have been used to study vapor-liquid phase changes at the atomic level. Yamamoto and Matsumoto investigated bubble ...
When a supercooled liquid approaches glass transition, viscous flow slows down greatly, but often the Brownian motion of a molecular probe in the host liquid does not slow down as much, causing the Stokes-Einstein relation to fail by orders of magnitude. Here we formulate a theory that relates...
Anisotropic Molecular Reorientation in Methyl-d3-acetylene in the Liquid State The temperature dependence of deuteron and proton spin–lattice relaxation times,T1, has been measured in methyl‐d3‐acetylene and methylacetylene‐d1usin... Jonas,J. - 《Journal of Chemical Physics》 被引量: 57发表...
Over the past few years considerable progress has been achieved in ab initio calculations of the structural, electronic, and dynamic properties of liquid and amorphous systems. The fundamental idea was that the equations of motion for the ionic and electronic degrees of freedom may be integrated sim...
Molecular Motion in the Two Amorphous Phases of Triphenyl Phosphite Molecular reorientation in the two amorphous phases of triphenyl phosphite, namely the supercooled liquid (phase aI) and the newly discovered second amorphous phase (phase aII), was investigated by dielectric relaxation and by two-dime...
The K+ bonds in the complex show, however, no K+ polarizability since the K+ motions are strongly compensated to the π-electron motion in a conjugated system. select article Linear and nonlinear dielectric studies of intermolecular interactions in nitroalkane-benzene liquid solutions. II. ...