Structure and Dynamics of the [Zn(NH3)(H2O)5]2+ Complex in Aqueous Solution Obtained by an ab initio QM/MM Molecular Dynamics Study.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

Searching for Stable,Five‐Coordinate Aquated Al(III) Species. Water Exchange Mechanism and Effect of pH.

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

ChemInform Abstract: The Solubility of CoCl2 in Molten NaCl-AlCl3

is measured as a function of melt composition in the AlCl₃ mol fraction range X(AlCl₃) = 0.502-0.669.     

ChemInform Abstract: Binary Compounds of Boron and Beryllium: A Rich Structural Arena with Space for Predictions

DFT calculations provide a range of detailed predictions of structures for known stoichiometries at atmospheric pressure, and of some structures at elevated pressures.     

Data driven temperature dependence of EOS parameters

Using three kinds of experimental data (p_c, V_c and T_c at the critical state or P_s, V_s^v and V^sL at different temperatures for saturation data) three parameters of the EOS may be directly determined and the temperature dependence of the parameters may be established from thermodynamic conditions of vapour-liquid critical point or vapour-liquid phase equilibria respectively. The principle was demonstrated on the BACK EOS. Examples of argon and n-alkanes were used to demonstrate the idea. It was found, that there are two parameter sets of the BACK equation that satisfy the critical or saturation conditions for certain pure compounds. The BACK equation is able to reproduce experimental Z_c values for compounds above Z_c = 0.2764 (that is, for argon, methane, ethane), but it is improper for higher alkanes. In case of n-alkanes we found that there is no simple function for T dependence of BACK parameters. Parameter values obtained in the way demonstrated may be useful to give initial values for parameter estimation from experimental (e.g., VLE) data.