AIMC Topic: Kinetics

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Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis.

Molecular informatics
Here, we report the data visualization, analysis and modeling for a large set of 4830 S 2 reactions the rate constant of which (logk) was measured at different experimental conditions (solvent, temperature). The reactions were encoded by one single m...

Production of lipid-containing algal-bacterial polyculture in wastewater and biomethanation of lipid extracted residues: Enhancing methane yield through hydrothermal pretreatment and relieving solvent toxicity through co-digestion.

The Science of the total environment
The feasibility of generating a lipid-containing algal-bacterial polyculture biomass in municipal primary wastewater and enhancing biomethanation of lipid-extracted algal residues (LEA) through hydrothermal pretreatment and co-digestion with sewage s...

Prediction of methionine oxidation risk in monoclonal antibodies using a machine learning method.

mAbs
Monoclonal antibodies (mAbs) have become a major class of protein therapeutics that target a spectrum of diseases ranging from cancers to infectious diseases. Similar to any protein molecule, mAbs are susceptible to chemical modifications during the ...

Physicochemical characterization of an arabinoxylan-rich fraction from brewers' spent grain and its application as a release matrix for caffeine.

Food research international (Ottawa, Ont.)
The brewers' spent grain is a by-product generated during brewery process and is a potential source for arabinoxylans (AX) extraction. In the present work, the extraction and characterization of an arabinoxylan-rich fraction from brewers' spent grain...

Chitosan coated calcium alginate beads for covalent immobilization of acrylamidase: Process parameters and removal of acrylamide from coffee.

Food chemistry
This study reports on removal of acrylamide from roasted coffee by acrylamidase from Cupriavidus oxalaticus ICTDB921. Chitosan coated calcium alginate beads were functionalized with citric acid as nontoxic cross linker and activated by 1-ethyl-3-(3-d...

Sorptive equilibrium profile of fluoride onto aluminum olivine [(FeMg)SiO] composite (AOC): Physicochemical insights and isotherm modeling by non-linear least squares regression and a novel neural-network-based method.

Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
A novel aluminum/olivine composite (AOC) was prepared by wet impregnation followed by calcination and was introduced as an efficient adsorbent for defluoridation. The adsorption of fluoride was modeled with one-, two- and three-parameter isotherm equ...

Modeling biological systems with uncertain kinetic data using fuzzy continuous Petri nets.

BMC systems biology
BACKGROUND: Uncertainties exist in many biological systems, which can be classified as random uncertainties and fuzzy uncertainties. The former can usually be dealt with using stochastic methods, while the latter have to be handled with such approach...

Statistical moments in modelling of swelling, erosion and drug release of hydrophilic matrix-tablets.

International journal of pharmaceutics
Statistical moments were evaluated as suitable parameters for describing swelling and erosion processes (along with drug release) in hydrophilic controlled release matrix tablets. The effect of four independent formulation variables, corresponding to...

Adsorptive removal of arsenic by novel iron/olivine composite: Insights into preparation and adsorption process by response surface methodology and artificial neural network.

Journal of environmental management
Olivine, a low-cost natural material, impregnated with iron is introduced in the adsorptive removal of arsenic. A wet impregnation method and subsequent calcination were employed for the preparation of iron/olivine composite. The major preparation pr...