Author Archive: Edgar Junior

We are pleased to announce the release of the new LVPP sigma-profile database. The database has been fully updated using a recently published workflow (available here) utilizing NWChem. Key highlights of v25 Transition to NWChem A major change in v25…
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Progesterone is a hydrophobic steroid hormone that plays a crucial role in human health. Its limited aqueous solubility presents a significant challenge for both pharmaceutical applications and academic research, showing the importance of accurately predicting its solubility behavior in different…
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This work presents recent developments in the COSMO solvation model implementation in NWChem. A new cavity construction approach, based on the solvent-excluding surface (SES) and utilizing the well-established GEPOL algorithm, has been introduced. Additionally, a straightforward procedure to merge surface…
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In a 1966 paper, Sinkhorn proved that for any real square matrix A which has only positive entries there exists a uniquely determined real diagonal matrix D with positive diagonal entries such that B := DAD is stochastic, i.e. all…
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Accurate prediction of interactions between compounds is essential for designing advanced materials and industrial processes. COSMO-based models have become prominent tools for estimating phase equilibria in complex systems. In this work, a new COSMO-SAC parametrization is proposed using a more…
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In this work, the derivation of a general expression for the residual entropy for quasi-chemical models – including modern COSMO-RS/SAC – is shown. This expression is equivalent to equations that had to be assumed or postulated in previous works. More…
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Purification requirements for 2-methylfuran (MF), a new furan biofuel, have increased the demand for experimental liquid–liquid equilibrium (LLE) data and the identification of the appropriate solvents to improve the production process. Thus, this work measured LLE data for 2-methylfuran (MF)…
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The rise in greenhouse gas emissions makes the research and development of renewable energy sources a crucial area, with a particular emphasis on biofuels derived from biomass. In this context, design, simulation, an optimization of such bio-based process will also pose many challenges for…
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The study of solid–liquid equilibrium plays an important and significant role for many industrial applications. In this study, the solubility prediction of polycyclic aromatic hydrocarbons (PAHs) in different solvents was evaluated for COSMO-SAC, COSMO-SAC-Phi, and UNIFAC (Do) models. UNIFAC (Do)…
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Oils and fats are important ingredients for food and pharmaceutical industries. Their main compounds, such as triacylglycerols (TAG), are responsible for determining their physical properties during food storage and consumption. Lipid-rich foods are also sources of minority compounds, which is…
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