نتایج جستجو برای: isobaric model
تعداد نتایج: 2106299 فیلتر نتایج به سال:
We investigate the effect of adding nonpolar solutes at atmospheric pressure on water's temperature of maximum density, isothermal compressibility, and isobaric heat capacity, using a statistical mechanical model of water solutions [H. S. Ashbaugh, T. M. Truskett, and P. G. Debenedetti, J. Chem. Phys. 116, 2907 (2002)]. We find that the temperature of maximum density increases with solute hydro...
Nested Sampling (NS) is a powerful athermal statistical mechanical sampling technique that directly calculates the partition function, and hence gives access to all thermodynamic quantities in absolute terms, including absolute free energies and absolute entropies. NS has been used predominately to compute the canonical (NVT) partition function. Although NS has recently been used to obtain the ...
In consideration of physical and chemical properties of pure substances, speed of sound is one of important quantity which can used to calculate many of other thermo-physical properties such as isothermal compressibility, Joule-Thomson coefficient, isobaric heat capacity and etc. These thermo-physical properties are the main parameters in industrial and chemical processes. Development of accura...
We investigate the accuracy of the recently proposed centroid molecular dynamics ~CMD! method @J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 ~1994!# in the presence of highly anharmonic steep short range repulsive potentials. Such potentials are often present in condensed phases and govern collisions between solvent particles. We compare the results of CMD simulations with exact quantum resul...
The densities of aqueous mixtures of aminoethylethanolamine (CAS #000111-41-1) were measured over the entire compositional range at temperatures of 283.15-343.15 K. The results of these measurements were used to calculate excess molar volumes and isobaric thermal expansion coefficients, and partial molar and apparent molar volumes and excess isobaric thermal expansion coefficients were subseque...
Isobaric models for the photo-production of K + are discussed and their predictions are shown in the K 0 photo-production. The models are further used in spectator model calculations of the K 0 photo-production on deuteron. Considerable dependence of the inclusive cross section on the elementary amplitude was found.
Using the Penning trap mass spectrometer TITAN, we performed the first direct mass measurements of (20,21)Mg, isotopes that are the most proton-rich members of the A = 20 and A = 21 isospin multiplets. These measurements were possible through the use of a unique ion-guide laser ion source, a development that suppressed isobaric contamination by 6 orders of magnitude. Compared to the latest atom...
It is shown that in water of finite depth, there are no periodic traveling waves with the property that the pressure in the underlying fluid flow is constant along streamlines. In the case of infinite depth, there is only one such solution, which is due to Gerstner.
We report molecular dynamics simulations of confined liquid crystals using the Gay-Berne-Kihara model. Upon isobaric cooling, the standard sequence of isotropic-nematic-smectic A phase transitions is found. Upon further cooling a reentrant nematic phase occurs. We investigate the temperature dependence of the self-diffusion coefficient of the fluid in the nematic, smectic and reentrant nematic ...
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