Influence of the chain length of long molecules on the equation of state in binary gas-liquid mixtures

The simple Flory-Huggins model can be combined with the lattice gas as was done by Tompa and others. Here the same method is used to obtain the van der Waals equation of state for a binary gas-liquid system containing a solute consisting of segmented molecules. The simplified equation of state developed here is useful for the study of the critical properties of such systems, in particular, the dependence of the various parameters on the chain length of the molecules.     

Equation of state for systems of soft diatomic molecules

A new potential that is a modification of the BBL (Bratko, D.,Blum, L., and Luzar, A.,1985, J. chem. Phys., 83, 6367; Blum, L., Vericat, F., and Bratko, D., 1995, J. chem. Phys., 102, 1461) potential and of the one recently solved analytically by Blum and Vericat (BV) (1995, Molec. Phys., 86, 809; 1996, J. phys. Chem., 100, 1197) is studied by Monte Carlo simulation. The main feature of this potential is that it can be solved using only a small number of parameters (3 in the case treated by BV), and therefore produces a substantial simplification of earlier work. The new potential has an orientational octupole–octupole interaction term which is found necessary to reproduce the broad peak of the oxygen–oxygen structure function due to the tetrahedral position of the second nearest neighbour water molecule. This important feature was absent in the original BBL potential. This model agrees also with the experimental pair correlation functions for oxygen–hydrogen and hydrogen–hydrogen, and yields 42·6 kJ mol^-1 for the internal energy of water, also in agreement with experiment. The hard core central repulsion causes the sharpness of the first peaks in all three correlation functions. This is not necessary but convenient for an analytical solution.     

Calculation of diffusion coefficient of long chain molecules using molecular dynamics

Molecular dynamics (MD) is a powerful tool for calculating several thermo-physical properties of wide range of materials. In this study, the diffusivities (D) of two widely used long chain molecules MHA and ODT are calculated at various temperatures using MD simulations coupled with Einstein relationship. Four different kinds of forcefields COMPASS, UFF, CVFF and PCFF are employed in the MD simulation and the results are compared. Diffusivity values are evaluated in a humid environment in presence of water molecules.     

超冷铯分子纯长程态转动常数的精密测量

利用调制的俘获损耗光谱技术实验测量了超冷铯分子纯长程0_g^-态的高分辨光谱. 采用双光缔合光谱技术构建了精确的频率差参考信号, 对转动能级的共振频率间隔进行了精确的标定, 获得了转动能级频率间隔与转动量子数的关系. 通过将实验数据拟合到非刚性转动模型, 获得了超冷铯分子纯长程0_g^-态不同振动态的转动常数. 实验结果表明转动常数随振动量子数的增加而线性减小, 线性递减率为-0.41 MHz±0.01 MHz. 关键词： 双光缔合光谱技术 超冷铯分子 转动常数 纯长程态     

Fine-structure fluorescence of conjugated chain molecules

The fine-structure fluorescence spectra of conjugated chain compounds—distyrylbenzene (DSB), its fluorine-substituted derivative (FDSB), 1,4-bis-(5-phenyl-2-oxazolyl) benzene (POPOP), and 1,4-bis-(5-phenyl-2-oxadiazolyl) benzene (PDPDP)—are obtained at 4.2 K using the Shpolskii method. The multiplicity of the spectra is revealed and their vibrational analysis is performed involving Raman scattering data. It is shown that some vibrational frequencies of the fluorescence spectra are common for all the molecules under study, while other frequencies are specific for the spectra of the pairs DSB-FDSB and POPOP-PDPDP. The relation between the spectra of the molecules and their structure is considered.     

Equation of state of metallic helium

The effective ion-ion interaction, free energy, pressure, and electric resistance of metallic liquid helium have been calculated in wide density and temperature ranges using perturbation theory in the electron-ion interaction potential. In the case of conduction electrons, the exchange interaction has been taken into account in the random-phase approximation and correlations have been taken into account in the local-field approximation. The solid-sphere model has been used for the nuclear subsystem. The diameter of these spheres is the only parameter of this theory. The diameter and density of the system at which the transition of helium from the singly ionized to doubly ionized state occurs have been estimated by analyzing the pair effective interaction between helium atoms. The case of doubly ionized helium atoms has been considered. Terms up to the third order of perturbation theory have been taken into account in the numerical calculations. The contribution of the third-order term is significant in all cases. The electric resistance and its temperature dependence for metallic helium are characteristic of simple divalent metals in the liquid state. The thermodynamic parameters—temperature and pressure densities-are within the ranges characteristic of the central regions of giant planets. This makes it possible to assume the existence of helium in the metallic state within the solar system.     

Equation of state of hollandite type-structure

Abstract

The room-temperature compression of BaFeMn₇O₁₆hollandite has been determined to 519 kbar with X-Ray methods. With a 1-bar molar volume of V₀=339±2 cm³/mol and a Birch-Murnaghan equation of state, we obtain for the bulk modulus K'₀=2304±150 kbar and for the pressure derivative K'₀=1.73±0.45.If these moduli are typical of a hollandite structure, then the high-pressure density of the Ca_0.5Mg_0.5Al₂Si₂O₈pseudo-hollandite could be similar to those of silicates with a perovskite structure.     

Equation of state of real gases

The pressure for systems with small z, whose interaction is stable and rapidly decreasing, is written as a functional of the correlation functions. The differential equation of state is obtained for such systems. The integration of this equation leads to the generalized virial expansion.     

Equation of state of superdense matter

The possibility of the existence of anomalous nuclei in superdense stars as well as the possibility of the spontaneous transition of a superdense object as a whole into an anomalous state which can be due either to the Migdal or the Lee mechanisms are discussed. An equation of state is obtained for _Nucl by using data on the total proton-proton scattering cross section in the high-energy range.Translated from Izvestiya Vysshikh Uchbenykh Zavedenii, Fizika, No. 11, pp. 20–23, November, 1978.     

Equation of state of condensed media

A new choice is proposed for the generating functional which is used to obtain an integral equation for the radial distribution function that is valid in the domain of dense fluids. The corresponding equation of state for giving the intramolecular potential in the form (r)r ^–s agrees in the case of dense fluids with the known Tait empirical equation of state. The Tait equation is extended to the high-pressure case. Processing the experimental data for water exhibits good agreement between the equation of state obtained and experiment in the pressure range from 10⁵–10⁹ Pa.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 43–47, December, 1981.     

Equation of state of graphite-like BC

The compressibility of turbostratic boron-substituted graphite (t-BC) was measured up to 12 GPa at room temperature using energy-dispersive X-ray powder diffraction with synchrotron radiation. A fit to the experimental p-V data using Birch-Murnaghan equation of state gives values of the t-BC bulk modulus 23(2) GPa and its pressure derivative 8.0(6). These values point to a higher compressibility of t-BC as compared to turbostratic graphite.     

Equation of state for anisotropic spheres

We present a new class of exact interior solutions for anisotropic spheres to the Einstein field equations with a prescribed energy density. This category of solutions has similar energy density profiles to the models of Chaisi and Maharaj (Gen. Rel. Grav. 37, 1177–1189, 2005) whose approach we follow in the integration process. A distinguishing feature of the solutions presented is that they satisfy a barotropic equation of state linearly relating the radial pressure to the energy density.     

Equation of state for hadronic matter

An exact equation of state for a relativistic quantum gas model of hadronic matter is derived using analytical methods. Our results are shown to be an extension of the quantum gases through the inclusion of the hadronic mass spectrum ?(m).     

Quantum state tomography of dissociating molecules

Using tomographic reconstruction we determine the complete internuclear quantum state, represented by the Wigner function, of a dissociating I2 molecule based on femtosecond time resolved position and momentum distributions of the atomic fragments. The experimental data are recorded by timed ionization of the photofragments with an intense 20 fs laser pulse. Our reconstruction method, which relies on Jaynes's maximum entropy principle, will also be applicable to time resolved position or momentum data obtained with other experimental techniques.     

Theory of percolation in fluids of long molecules

We use the reference interaction site model (RISM) integral equation theory to study the percolation behavior of fluids composed of long molecules. We examine the roles of hard core size and of length-to-width ratio on the percolation threshold. The critical density _c is a nonmonotonic function of these parameters exhibiting competition of different effects. Comparisons with Monte Carlo calculations of others are reasonably good. For critical exponents, the theory yields =2=2 for molecules of any noninfinite lengthL. WhenL is very large, the theory yields _cL ^–2. These predictions compare favorably with observations of the conductivity for random assemblies of conductive fibers. The threshold region where asymptotic scaling holds requires the correlation length (/ _c ) ^–v to be much larger thanL. Evidently, the range of densities in this region diminishes asL increases, requiring that density deviations from _c be no larger thanL ^–2. Otherwise, crossover behavior will be observed.