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Liquid Properties (liquid + property)

Distribution by Scientific Domains

Chemistry	80%

Selected Abstracts

A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations

JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 3 2003
George A. Kaminski
Abstract We present an approximation, which allows reduction of computational resources needed to explicitly incorporate electrostatic polarization into molecular simulations utilizing empirical force fields. The proposed method is employed to compute three-body energies of molecular complexes with dipolar electrostatic probes, gas-phase dimerization energies, and pure liquid properties for five systems that are important in biophysical and organic simulations,water, methanol, methylamine, methanethiol, and acetamide. In all the cases, the three-body energies agreed with high level ab initio data within 0.07 kcal/mol, dimerization energies,within 0.43 kcal/mol (except for the special case of the CH3SH), and computed heats of vaporization and densities differed from the experimental results by less than 2%. Moreover, because the presented method allows a significant reduction in computational cost, we were able to carry out the liquid-state calculations with Monte Carlo technique. Comparison with the full-scale point dipole method showed that the computational time was reduced by 3.5 to more than 20 times, depending on the system in hand and on the desired level of the full-scale model accuracy, while the difference in energetic results between the full-scale and the presented approximate model was not great in the most cases. Comparison with the nonpolarizable OPLS-AA force field for all the substances involved and with the polarizable POL3 and q90 models for water and methanol, respectively, demonstrates that the presented technique allows reduction of computational cost with no sacrifice of accuracy. We hope that the proposed method will be of benefit to research employing molecular modeling technique in the biophysical and physical organic chemistry areas. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 267,276, 2003 [source]

Axial liquid mixing in high-pressure bubble columns

AICHE JOURNAL, Issue 8 2003
G. Q. Yang
Axial dispersion coefficients of the liquid phase in bubble columns at high pressure are investigated using the thermal dispersion technique. Water and hydrocarbon liquids are used as the liquid phase. The system pressure varies up to 10.3 MPa and the superficial gas velocity varies up to 0.4 cm/s, which covers both the homogeneous bubbling and churn-turbulent flow regimes. Experimental results show that flow regime, system pressure, liquid properties, liquid-phase motion, and column size are the main factors affecting liquid mixing. The axial dispersion coefficient of the liquid phase increases with an increase in gas velocity and decreases with increasing pressure. The effects of gas velocity and pressure on liquid mixing can be explained based on the combined mechanism of global liquid internal circulation and local turbulent fluctuations. The axial liquid dispersion coefficient also increases with increasing liquid velocity due to enhanced liquid-phase turbulence. The scale-up effect on liquid mixing reduces as the pressure increases. [source]

CFD Simulation of Liquid Film Flow on Inclined Plates

CHEMICAL ENGINEERING & TECHNOLOGY (CET), Issue 10 2004
F. Gu
Abstract A two-phase flow CFD model using the volume of fluid (VOF) method is presented for predicting the hydrodynamics of falling film flow on inclined plates, corresponding to the surface texture of structured packing. Using the proposed CFD model the influence of the solid surface microstructure, liquid properties and gas flow rate on the flow behavior was investigated. From the simulated results it was shown that under the condition of no gas flow the liquid flow patterns are dependent on the microstructure of the plates, and proper microstructuring of the solid surface will improve the formation of a continuous liquid film. It was also found that liquid properties, especially surface tension, play an important role in determining the thin-film pattern. However, there are very different liquid film patterns under the action of gas flow. Thinner liquid films break easily, but thicker liquid films can remain continuous even at higher gas flow rates, which demonstrates that all factors affecting the liquid film thickness will affect the liquid film patterns under conditions of counter-current two-phase flow. [source]

Experimental research of pool boiling heat transfer in horizontal narrow spaces

HEAT TRANSFER - ASIAN RESEARCH (FORMERLY HEAT TRANSFER-JAPANESE RESEARCH), Issue 5 2004
Enshen Long
Abstract Much progress has been made in high-performance electronic chips, the miniaturization of electronic circuits and other compact systems recently, which brings about a great demand for developing efficient heat removal techniques to accommodate these high heat fluxes. With this objective in mind, experiments were carried out on five kinds of test elements with distilled water and ethanol as working liquids. The test elements used in these experiments consisted of five parallel discs with diameters varying from 5 mm to 40 mm. The experiments were performed with the discs oriented horizontally and uniform heat fluxes applied at the bottom surfaces. The influence of narrow spacing, space size, working liquid property, and heat flux on boiling heat transfer performance in narrow spaces has been investigated. Experimental results showed that the boiling heat transfer coefficient of a narrow space was 3 to 6 times higher than that of pool boiling when the narrow space size and heat flux combine adequately, but the critical heat flux was lower than that of pool boiling. © 2004 Wiley Periodicals, Inc. Heat Trans Asian Res, 33(5): 307,315, 2004; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/htj.20017 [source]

Functionalized Chiral Ionic Liquids: A New Type of Asymmetric Organocatalysts and Nonclassical Chiral Ligands

CHEMISTRY - AN ASIAN JOURNAL, Issue 8 2009
Sanzhong Luo Prof.
Abstract By judiciously anchoring functional groups onto chiral ionic liquids, functionalized chiral ionic liquids (FCILs) are emerging as a new type of asymmetric organocatalysts and nonclassical chiral ligands. This Focus Review highlights the applications of FCILs from the viewpoint of asymmetric catalysis. We focus mainly on the de,novo designed and synthesized FCILs which likely still maintain the typical ionic liquids properties, and in a few cases relevant ionic liquid immobilized chiral catalysts are briefly discussed. [source]