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Molecular Dynamics Model of Liquid Tin in the Scheme of the Embedded Atom Model
AbstractResults from calculating the properties of liquid tin using the EAM (Embedded Atom Model) interparticle potential are analyzed, and the...
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New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application
A novel series of ladder-type chromophores TA0-5 with strong donor and acceptor were designed and theoretically investigated for applications in...
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Empirical Model of the Charge Carriers’ Photogeneration in Organic Solar Cells
AbstractA model of the photocurrent generation of charge carriers in blends of donor (D) and acceptor (A) materials structured on the nanoscale is...
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Model-based Inference of Gene Expression Dynamics from Sequence Information
A dynamic model of prokaryotic gene expression is developed that makes considerable use of gene sequence information. The main contribution arises...
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Finishing (off) the Klopman–Salem model: the importance of density polarization energy
In this paper, the Klopman–Salem model developed in the 1960s is completed within the paradigm of conceptual DFT. The Klopman–Salem model states that...
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Construction and Simulation of Digital Twin Model and Electrolyzer Wide Power Adaptation Model for Alkaline Electrolytic Water Hydrogen Production
Combining the framework of digital twin and the working mechanism of electrolytic water hydrogen production, a digital twin model of alkaline...
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Thermogravimetric analysis and kinetic modeling of the pyrolysis of different biomass types by means of model-fitting, model-free and network modeling approaches
This work aims at comparing the ability of 7 modeling approaches to simulate the pyrolysis kinetics of spruce wood, wheat straw, swine manure,...
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A Kinetic Model of Catalytic Homocondensation of Acetone into Mesitylene
AbstractThe catalytic properties of mesoporous amorphous titanosilicate Ti–Si in acetone homocondensation at 250–350°С and mass feed space velocity...
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Hopf bifurcation and periodic solutions in a coupled Brusselator model of chemical reactions
In this paper, we consider a coupled Brusselator model of chemical reactions, for which no symmetry for the coupling matrices is assumed. We show...
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Associative Model of a Fluid and Its Thermodynamics
AbstractAn associative model of a vapor–liquid system is created for a self-consistent description of thermodynamic functions of three-aggregate...
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A phenomenological-based model for a spray drying tower
This work describes a detailed phenomenological-based semi-physical model (PBSM) for a co-current spray drying tower used for maltodextrin drying....
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A Simple Highly Accurate Algebraic Model of Phase Transitions on Square, Hexagonal, and Triangular Flat Faces
AbstractA simple, highly accurate algebraic model is proposed for describing phase transitions on flat faces of square, hexagonal, and triangular...
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Simulation Methods to Model Chemical Processes at Elevated Pressures and the Theory of Non-Ideal Reaction Systems
AbstractLiterature analysis shows that the main method to model the equilibrium characteristics of reaction systems at elevated pressures, including...
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Aminolysis of O-methyl-N-methylcarbamate as a model for the production of polyureas. a DFT study
Model reaction of the formation of aliphatic polyureas—the reaction of O-methyl-N-methylcarbamate with methylamine was studied at the M06 and B3LYP...
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Kinetic Model of Gas Formation in a Finely Dispersed Condensed System
AbstractA kinetic model of the change in the composition of a homogeneous mixture of finely dispersed condensed matter and gaseous components in a...
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Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction
Informative representation of molecules is a crucial prerequisite in AI-driven drug design and discovery. Pharmacophore information including...
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Model calculation for α-induced reactions of theranostic applications
Model calculations have been carried out for alpha-induced reactions that produce radioisotopes of therapeutic and diagnostic utilities. The...
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Molecular Dynamic Modeling of Magnesium in the Scheme of the Embedded Atom Model
AbstractPotentials of the embedded atom model (EAM) for solid and liquid magnesium are proposed. Properties of magnesium are studied by means of...
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Consensus holistic virtual screening for drug discovery: a novel machine learning model approach
In drug discovery, virtual screening is crucial for identifying potential hit compounds. This study aims to present a novel pipeline that employs...
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Comprehensive Analytical Sorption Thermodynamic (CAST) model for water vapor sorption in cellulosic materials
Water vapor sorption is a fundamental property of cellulosic materials. Numerous theoretical and empirical models have been developed to describe the...
