A methodology for product design of organic coatings is developed to help a formulator screen, modify, or paint formulation according the desired functionality. The computer-aided (CAPD) method aims improve and expand current state coating through combination databases models capable estimating various physicochemical properties. Additional paint-specific component interactions are considered, ...

A framework for the identification of environmentally benign and alternative solvents is presented. The methodology for solvent design and selection contains on multiple stages: 1. problem formulation, 2. constraint selection, 3. candidate identification, 4. verification and final selection. The candidate identification step can be performed using a database search method or a Computer Aided Mo...

In order adequately to sample conformational space, methods for protein structure prediction make necessary simplifications that also prevent them from being as accurate as desired. Thus, the idea of feeding them, hierarchically, into a more accurate method that samples less effectively was introduced a decade ago but has not met with more than limited success in a few isolated instances. Ideal...

In recent years, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) has become a powerful tool for the study of synthetic polymers although its mechanism is still not understood in detail. Sample preparation plays the key role in obtaining reliable MALDI mass spectra, in particular, the proper choice of matrix, cationization reagent, and solvent. There i...

We exploited the unique ecological niche of oil fly larval guts to isolate a strain of Staphylococcus haemolyticus which may be the most solvent-tolerant gram-positive bacterium yet described. This organism is able to tolerate 100% toluene, benzene, and p-xylene on plate overlays and saturating levels of these solvents in monophasic liquid cultures. A comparison of membrane fatty acids by gas c...

Z-Ligustilide was separated and purified from the traditional Chinese medicinal plant Angelica sinensis by high-speed counter-current chromatography (HSCCC). Analytical HSCCC was first used for the systematic selection of the two-phase solvent system. Preparative HSCCC separation was performed with a two-phase solvent system composed of petroleum ether (60-90 degrees C)-ethanol-water at an opti...

The effectiveness of an extractive distillation process relies on the choice of the extractive solvent. The conventional methodology to select solvents is based on Group Contribution Methods. Ionic liquids have shown several advantages over conventional solvents used in extractive distillation and liquid-liquid extraction processes. However, there is no existing methodology to select ILs as sol...

Polyphenols have become a research target due to their antioxidant, anti-inflammatory and antimicrobial activity. Obtention via extraction from natural sources includes the revalorization of food wastes such as grape pomace (GP) or apple (AP). In this work, GP AP were submitted liquid–solid using different solvents industrial interest. Process kinetics studied measuring total phenolic content (...

A recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the ‘electrons’ and the solvated molecule as a structured ‘nucleus’ of the combined solvent-solute system. The helium–helium and helium-dopant inte...