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Dispersion of Nanomaterials in Aqueous Media: Towards Protocol Optimization
Published on: December 25, 2017
Many-body effects of dispersion interaction
1Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia. alexander.donchev@algodign.com
The Journal of Chemical Physics
|September 1, 2006
Summary
Many-body dispersion forces significantly impact molecular aggregation, contributing substantially to solvation energy. Standard approximations like the Axilrod-Teller model often fail to capture these complex many-body effects accurately.
Area of Science:
- Computational chemistry
- Quantum mechanics
- Materials science
Background:
- Dispersion forces are crucial for molecular interactions.
- Understanding many-body (MB) effects is essential for accurate modeling.
- Previous studies often relied on simplified approximations for MB interactions.
Purpose of the Study:
- To analyze the role of many-body (MB) dispersion forces in various condensed phases.
- To quantify the contribution of MB dispersion to specific dispersion and solvation energies.
- To evaluate the accuracy of common approximations for MB dispersion.
Main Methods:
- Utilized a model Hamiltonian enabling exact solution of the multiparticle Schrödinger equation.
- Investigated MB dispersion forces in strands, films, and cubic lattices.
- Compared full MB calculations with the three-body Axilrod-Teller approximation.
Main Results:
- MB dispersion contributions reached up to 7% of specific dispersion energy and 11% of solvation energy.
- Nonadditivity was particularly significant in solution aggregation, exceeding pairwise contributions.
- The Axilrod-Teller approximation inadequately predicted the magnitude and sign of MB effects.
Conclusions:
- Many-body dispersion forces play a critical role in molecular systems, especially in solution.
- Accurate modeling requires going beyond simplified three-body approximations.
- The developed model Hamiltonian provides a robust framework for studying complex dispersion interactions.
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