Title
Mathematical and computational modeling of functionalized nanoclays
Authors
[ 1 ] Instytut Technologii i Inżynierii Chemicznej, Wydział Technologii Chemicznej, Politechnika Poznańska | [ P ] employee
Scientific discipline (Law 2.0)
Year of publication
2025
Chapter type
chapter in monograph
Publication language
english
Abstract
EN In this work, a mathematical modeling study focused on functionalized nanoclays using molecular and quantum approaches is presented. Molecular models, using classical force fields and empirical potentials, provide insights into the structural properties, potential energy surface, and mechanical behavior of the nanoclay system. Quantum methods such as Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) are used to study the electronic structure, charge distribution, and other properties of the functionalized nanoclays. Selected cases show the applications of these models, including adsorption behavior, binding energies, and activities of functional groups. This work contributes to the description of mathematical modeling techniques that facilitate a comprehensive understanding of functionalized nanoclays and their potential applications in materials design and optimization.
Date of online publication
17.01.2025
Pages (from - to)
103 - 129
Ministry points / chapter
20
System created by Poznań University of Technology
and Poznan Supercomputing and Networking Center
Log in through eKonto to add to SIS