Abraham model correlations for describing the partition of organic compounds from water into the methyl ethyl ketone extraction solvent

K Smart, E Connolly, L Ocon, T Golden… - … and Chemistry of …, 2022 - Taylor & Francis
Experimental water-to-methyl ethyl ketone partition coefficients have been determined for 34
different organic solutes at ambient room temperature based on gas–liquid chromatographic …

Molecular dynamics simulation of C–C bond scission in polyethylene and linear alkanes: effects of the condensed phase

KV Popov, VD Knyazev - The Journal of Physical Chemistry A, 2014 - ACS Publications
The reaction of C–C bond scission in polyethylene chains of various lengths was studied
using molecular dynamics under the conditions of vacuum and condensed phase (polymer …

Lipophilicity Assessment of Ruthenium (II)‐Arene Complexes by the Means of Reversed‐Phase Thin‐Layer Chromatography and DFT Calculations

KSAM Shweshein, F Andrić, A Radoičić… - The Scientific World …, 2014 - Wiley Online Library
The lipophilicity of ten ruthenium (II)‐arene complexes was assessed by reversed‐phase
thin‐layer chromatography (RP‐TLC) on octadecyl silica stationary phase. The binary …

Unraveling the mechanisms of carboxyl ester bond hydrolysis catalyzed by a vanadate anion

T Mihaylov, T Parac-Vogt, K Pierloot - Inorganic Chemistry, 2012 - ACS Publications
The mechanism of p-nitrophenyl acetate (pNPA) hydrolysis promoted by vanadate ions was
investigated utilizing both density functional theory and ab initio methods. In accordance …

Study of deposit formation inside diesel injectors nozzles

YC Wang - 2012 - dspace.mit.edu
Diesel engines are widely used in heavy duty transportation applications such as in trucks,
buses and ships because of their reliability and high torque output. A key diesel technology …

Automatic Generation of Chemical Mechanisms for Electrochemical Systems: Solid Electrolyte Interphase Formation in Lithium Batteries

M Johnson, D Farina Jr, L Kavalsky, J Zador, R West… - 2024 - chemrxiv.org
Electrolytes in many lithium ion batteries decompose at the low potentials near the anode.
The decomposition products form a layer termed the solid electrolyte interphase (SEI). The …

Comments on “Classification of biphasic solvent systems according to Abraham descriptors for countercurrent chromatography”

WE Acree Jr, B Churchill, MH Abraham - Journal of Chromatography A, 2020 - Elsevier
Abraham model correlations reported by Marlot and coworkers for the 1-octanol/water, 1-
butanol/water, ethyl acetate/water, and heptane/methanol biphasic partitioning systems are …

Multiscale modeling of thermochemical conversion of bio-oils

CN Saidi - 2020 - theses.hal.science
Production of bio-oils through thermochemical biomass conversion is a promising process
for biorefining. While gas phase kinetics of bio-oil conversion has been improving, its liquid …

A new model to predict thermodynamic properties of molecules and free-radicals; new horizons for the modelling of liquid oxidation and supercritical combustion

FC Paes, R Privat, JN Jaubert, B Sirjean - 11th European Combustion …, 2023 - hal.science
Automatic kinetic mechanism generators used in detailed kinetic modeling of combustion
processes can provide data for ideal gas phase only. To adapt this data to supercritical …

[PDF][PDF] Modeling Interactions Between Carbon Dioxide and Biomolecules

N Demers - 2024 - digital.wpi.edu
With CO 2 levels on the rise in the earth, air, and water, reducing emissions to combat global
warming is more important than ever. Solvent carbon capture is an effective method for …