Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: A Monte Carlo simulation study

Article Abstract:

Monte Carlo simulations are used to investigate the solvation of naphthalene in supercritical carbon dioxide at a temperature of 308.38 K at pressures 74.6, 79.7, 87.8 and 310.2 bar. Structural analysis through radial distribution functions and the corresponding number integrals yields good agreement with neuron diffraction data and shows evidence for a long-range density enhancement around solutes but lacking any specific solute-solvent clustering.

Naphthalene, Petrochemical Manufacturing, Analysis, Solvation, Monte Carlo method, Monte Carlo methods, Structure

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Molecular and solid-state modeling of the crystal purity and morphology of [member of] caprolactam in the presence of synthesis impurities and the imino-tautomeric species caprolactim

Article Abstract:

A study of impurity into host crystal surfaces, using molecular modeling techniques, is provided for [member of] caprolactam, demonstrating a rapid method for predicting the effects of additives on the purity and shape of particles formed through crystallization. The effects of impurity incorporation on the habit of (member of) -caprolactum crystals were calculated from the modified attachment energies.

Science & research, Industrial organic chemicals, not elsewhere classified, Cyclic Crude and Intermediate Manufacturing, Caprolactam, Research, Usage, Technology application, Molecular crystals, Molecular microbiology

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