Metal-organic frameworks (MOFs) are thought to be a set of promising hydrogen storage materials; however, little is known about the interactions between hydrogen molecules and pore walls as well as the diffusivities of hydrogen in MOFs. In this work, we performed a systematic molecular simulation study on the adsorption and diffusion of hydrogen in MOFs to provide insight into molecular-level details of the underlying mechanisms. This work shows that metal-oxygen clusters are preferential adsorption sites for hydrogen in MOFs, and the effect of the organic linkers becomes evident with increasing pressure. The hydrogen storage capacity of MOFs is similar to carbon nanotubes, which is higher than zeolites. Diffusion of hydrogen in MOFs is an activated process that is similar to diffusion in zeolites. The information derived in this work is useful to guide the future rational design and synthesis of tailored MOF materials with improved hydrogen adsorption capability.

A model for estimation of activity for efavirenz analogues with the K 103N mutant of HIV-1 RT was proposedin this work. The new model is predictive that requires only variable connectivity indices in the calculations. Compared with the existing models based on Monte Carlo simulation, the new model is easier to apply with better predictive accuracy, giving an r2 of 0.85, cross-validated Q2 of 0.82 and average error of only 0.23kcal/mol for the 47 efavirenz analogues concerned. This work also demonstrates that variable connectivity indices, a class of not widely recognizedstructural descriptors, are quite useful in the QSAR studies in the fields of pharmaceutics and biochemistry. These topological indices may play a more important role in these fields in future.

A SAFT equation of state (EOS) combined with eight mixing rules was used to evaluate the capability of the SAFT approach for modeling the solubility of solids in supercritical fluids (SCFs). The results show that the SAFT approach gives good correlative accuracy in general, and the results are satisfactory when the three-parameter mixing rules are used, where the average absolute deviation of solid solubility in the SCF phase is normally smaller than 10%. The present work shows that the SAFT approach can be used to model solid-SCF equilibria, which gives slightly better correlative accuracy than the cubic EOSs.

The open-cell model equation of state (OCM EOS) proposed in the preceding paper by the authors has been extended to polymer-solvent and polymer blend systems, covering a variety properties, including P-V-T relations, the excess volume and enthalpy, the activity of solvents, and phase diagrams. Compared with the well-recognized Simha and Somcynsky EOS, the OCM EOS presents a better description of P-V-T relations and phase diagrams. Besides, through a set of proper binary interaction parameters, good correlation of the excess properties can be achieved. In conclusion, as an improvement over the existing hole theory EOSs, the OCM EOS is capable of describing liquid mixture properties with satisfactory accuracy.

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