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-methyl-2-pyrrolidone; interactional mechanism; COSMO solvation model; density functional method 1 Introduction How to select favourable solvent is one of the key questions that should be thought about when... sorption isotherms of MOF-5 materials at 77 K The secondary structure units of Zn4O(BDC)3, DMF, NMP and DEF were built (see Fig. 7) respectively. The COSMO solvation model is shown in Fig. 8. 32.2......
halides, by ab initio method using Gaussian 98 at 6-31G* and 6-31+G* basis sets level. The cluster-continuum model was employed to calculate the solvation free energies of VO2+/VO2+ ions and some...]. CIESC Journal, 2012, 63(S2): 132-135. (in Chinese) [12] PLIEGO J R, RIVEROS J M. The cluster-continuum model for the calculation of the solvation free energy of ionic species [J]. Journal of Physical......
Determination of the solvation film thickness of dispersed particles with the method of Einstein viscosity equationChangsheng Peng, Shaoxian Song, and Shouci Lu College of Environmental Science... in a liquid may lead to the formation of solvation film on the particle surface, which can strongly increase the repulsive force between particles and thus strongly affect the stability of dispersions......
was proposed, and the feasibility of this method was discussed by calculating the enthalpy change (△HS) and Gibbs free energy change (△GS) of dissolving process and the solvation energy of magnesium sulfate... the first grade of classⅠindustrial products under the chemical industrial standard of China (HG/T 2680-2009) for magnesium sulfate heptahydrate. Key words: ludwigite; water-ethanol; solvation; solvation......
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Spatiotemporal model of open-pit based on 3-D deposit modelXIA Chun-lin1, ZHOU Hui1, LI Qing-yuan2, MA Zhen-li3(1. School of Geomatics, Liaoning Technical University, Fuxin 123000, China; 2. State... method was put forward to make up the three-dimensional deposit model, and the spatiotemporal models of open-pit with temporal dynamics were also studied combined with the corrected models......
A dynamic model for railway freight overbookingFENG Fen-ling(冯芬玲), ZHANG Jia-qi(张佳琪), GUO Xiao-feng(郭晓峰) (School of Traffic and Transportation Engineering, Central South University, Changsha 410075, China)Abstract:In order to apply overbooking idea in Chinese railway freight industry to improve revenue, a Markov decision process (dynamic programming) model for railway freight reservation......
J. Cent. South Univ. (2017) 24: 2010-2018 DOI: https://doi.org/10.1007/s11771-017-3610-x Development of dynamic-mathematical model of hydraulic excavator Vujic Dragoljub1, Lazarevic Olgica2, Batinic... deals with analysis of dynamic behaviour of hydraulic excavator on the basis of developed dynamic-mathematical model. The mathematical model with maximum five degrees of freedom is extended by new......
conditions, the extraction equilibria of yttrium (III) and europium (III) from the hydrochloric acid solutions with P507 in Shellsol D70 were studied. A chemically-based model was established and the extraction equilibrium constants were determined by the nonlinear least squares method. The proposed model involves the cation exchange reaction and the solvation extraction in the low and high acidity......
Ribbon model based path tracking method for autonomous ground vehiclesCHEN Qing-yang(陈清阳), SUN Zhen-ping(孙振平), LIU Da-xue(刘大学), LI Xiao-hui(李晓辉) (College of Mechatronic Engineering and Automation... out and an important conclusion was got. The vehicle-road model is crucial for path following. Based on the conclusion, a new vehicle-road model named "ribbon model" was constructed with consideration......