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Study on curing kinetics of epoxy system and DFT simulation
Epoxy asphalt has emerged as a high-performance pavement material. However, research on its curing mechanism and kinetics remains limited. This study...
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Stochastic simulation of enzymatic kinetics for 13C isotope labeling at the single-cell scale
In this paper, a τ-leap algorithm for stochastic simulation of chemical reaction was adopted to 13 C labeling kinetics simulation of enzymatic...
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First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20
Context2,4,6,8,10, 12-hexanitro-2,4,6,8,10, 12-hexazepane (CL-20) is a new energetic material with high performance and low sensitivity. In-depth...
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Kinetics of Chemical Reactions in Spray
AbstractThe number of observations that demonstrate a significant effect of the size of droplets on the kinetics of chemical processes has increased...
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SARA-based kinetics model for simulating heat release during crude oil combustion
This study presented the development of a reaction kinetics scheme based on saturates–aromatics–resins–asphaltenes (SARA) fractions to represent the...
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Potential role of hydrazinyl 1,2,4-triazoles derivatives as acetylcholinesterase inhibitors: synthesis, biological evaluation, kinetics mechanism and molecular docking and simulation studies
In the current study, total six hydrazinyl 1,2,4-triazoles derivatives ( 5a–5f ) are reported. A new series of pyridine substituted 1,2,4-triazoles was...
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Simulation of particle morphology development under kinetically controlled conditions
We have developed software, called UNHLATEX T M> KMORPH, for predicting particle morphology development under...
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Stability of Metastable Phases and Kinetics of Nucleation in a Simple Single-Component System (Molecular Dynamics Simulation) (A Review)
AbstractThe review presents the results of molecular dynamics simulation of metastable states in the systems of the Lennard–Jones particles. The...
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Reaction Kinetics of Hydrogen Combustion
The reaction kinetics of hydrogen combustion was intensively studied already in the first half of the 20th century. The first, second and third...
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Kinetics of Microbial Growth, Substrate Consumption, and Product Formation
Microbial activities could be utilized for the production of secondary metabolites such as antibiotics, growth hormones, etc. The microorganisms can...
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Model identification and classification of autocatalytic decomposition kinetics
Decomposition of most hazardous chemicals is accompanied by autocatalytic characteristics. Strength of autocatalytic decomposition sheds light on the...
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Understanding the sluggish and highly variable transport kinetics of lithium ions in LiFePO4
LiFePO 4 , one of the mainstream cathode materials of current EV batteries, exhibits experimental diffusion coefficients ( D c ) of Li + which are not only...
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Calculating of square-wave voltammograms—a practical on-line simulation platform
Square-wave voltammetry (SWV) is a widely used technique for getting insight into mechanistic and kinetic aspects of various electrochemical...
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Determination of crystallization kinetics of the polyethylene with the NPK method
The non-parametric (NPK) kinetics method has recently demonstrated its applicability in the determination of the crystallization kinetics of...
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Computer Simulation of Hydrodynamics and Mass Transfer of Supercritical Drying of Aerogels in Laboratory and Industrial Scale Apparatuses
AbstractThis article presents the results of modeling the hydrodynamics and mass transfer of the supercritical drying process in apparatuses of...
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Kinetics development for controlled mono-methyl amine-ethoxylation reaction using laboratory scale autoclave experiments and process plant reactor data simulations
A methodology using laboratory-scale autoclave reactor data and industrial process plant data is proposed to develop and validate the kinetics of...
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Kinetics of CPPs Cellular Uptake
In this Chapter, the availableStimulations data on multistep internalization of CPPs and for CPP-cargoCargo conjugates with the hope that these will...
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Modeling Study of Chemical Kinetics and Vibrational Excitation in a Volumetric DBD in Humid Air at Atmospheric Pressure
A zero-dimensionl model is developed to study the chemical kinetics of a volumetric dielectric barrier discharge (DBD) reactor operating with humid...
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Study the Process of Siloxane Curing by Experimental and Numerical Simulation
AbstractCuring process of siloxane polymer was studied by determining rate of heat released during Dynamic DSC analysis. Utilizing thermokinetics...
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Generation of DNA oligomers with similar chemical kinetics via in-silico optimization
Networks of interacting DNA oligomers are useful for applications such as biomarker detection, targeted drug delivery, information storage, and...
