Molecular dynamics simulations were carried out to study dimethyl succinate/water/NaOH solutions. The potential of mean force method was used to determine the transport mechanism of a dimethyl succinate (a diester) molecule across the aqueous/vapor interface. The computed number density profiles show a strong propensity for the diester molecules to congregate at the interface, with the solubility of the diester increasing with increasing NaOH concentration. It is observed that the major contribution to the interfacial solvation free-energy minimum is from electrostatic interactions. Even at higher NaOH concentrations, the increasing electrostatic interaction between the diester and ions is not large enough to favor the solvation of diester in bulk solutions. The calculated solvation free energies are found to be -2.6 to -3.5 kcal/mol in variant concentrations of NaOH aqueous solutions. These values are in qualitative agreement with the corresponding experimental measurements. The computed surface potential indicates that the contribution of diester molecules to the total surface potential is about 25%, with the major contribution from interfacial water molecules.
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ACS Sustain Chem Eng
October 2024
Departamento de Bioquimica y Biologia Molecular B e Inmunologia. Facultad de Quimica, Universidad de Murcia, E-30100 Murcia, Spain.
A sustainable approach for CO capture and chemo-enzymatic transformation into bis(cyclic carbonate) esters from CO, glycidol, and organic anhydrides under solvent-free conditions has been demonstrated. The chemo-enzymatic process is based on two consecutive catalytic steps, which can be executed through separated operations or within a one-pot combo system, taking advantage of the synergic effects that emerge from integrating ionic liquid (IL) technologies and biocatalysts. In a first step, lipase-catalyzed transesterification and esterification reactions of different diacyl donors (e.
View Article and Find Full Text PDFMolecules
April 2024
CAS Key Laboratory of Science and Technology on Applied Catalysis, iChEM, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
Reppe carbonylation of acetylene is an atom-economic and non-petroleum approach to synthesize acrylic acid and acrylate esters, which are key intermediates in the textile, leather finishing, and polymer industries. In the present work, a noble metal-free Co@SiO catalyst was prepared and evaluated in the methoxycarbonylation reaction of acetylene. It was discovered that pretreatment of the catalyst by different reductants (i.
View Article and Find Full Text PDFDalton Trans
February 2024
Synfuels China Co. Ltd, Beijing, PR China.
The dimethyl maleate hydrogenation activity of Cu, ZnO- and physically mixed Cu+ZnO- samples was systematically investigated to probe the essential role of ZnO in ester hydrogenation processes. Cu samples exhibited high CC bond hydrogenation ability with dimethyl succinate as the main product. Comparatively, ZnO was inactive in hydrogenation due to its weak ability to dissociate hydrogen while the CO group could be activated and adsorbed on the ZnO surface.
View Article and Find Full Text PDFEnviron Sci Process Impacts
March 2024
Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, USA.
Dibasic esters (DBEs) have recently become emerging indoor air pollutants due to their usage as a solvent for mixtures of paints and coatings. In this study, we explored the adsorption/desorption kinetics, heterogeneous interactions, and chemical transformations of dimethyl succinate (DMS, CHO), a component of commercial dibasic ester solvent mixtures, on indoor relevant surfaces using transmission Fourier-transform infrared (FTIR) spectroscopy and high-resolution mass spectrometry (HRMS). Silica (SiO) and rutile (TiO) were used as proxies for window glass, and an active component in paint and self-cleaning surfaces, respectively.
View Article and Find Full Text PDFAdv Sci (Weinh)
March 2024
Department of Molecular Medicine and Neurodegeneration New Medicines Center, The Scripps Research Institute, La Jolla, CA, 92037, USA.
In Alzheimer's disease (AD), dysfunctional mitochondrial metabolism is associated with synaptic loss, the major pathological correlate of cognitive decline. Mechanistic insight for this relationship, however, is still lacking. Here, comparing isogenic wild-type and AD mutant human induced pluripotent stem cell (hiPSC)-derived cerebrocortical neurons (hiN), evidence is found for compromised mitochondrial energy in AD using the Seahorse platform to analyze glycolysis and oxidative phosphorylation (OXPHOS).
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