Using molecular simulations to investigate how intermolecular interactions dictate liquid structure
| Autor: | Peter T. Lake, Martin McCullagh |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Physics::Biological Physics
Quantitative Biology::Biomolecules Work (thermodynamics) Properties of water Materials science Hydrogen bond Intermolecular force Condensed Matter::Soft Condensed Matter Solvent Dipole chemistry.chemical_compound chemistry Chemical physics Excluded volume Physics::Chemical Physics Dispersion (chemistry) |
| Popis: | The structure of a simple liquid dictates all of its thermodynamic properties and thus the details of this structure are of interest to understand and predict. Nonbonded interactions such as excluded volume, dispersion, and hydrogen bonding play crucial roles in dictating structure of liquids. The seminal work of Weeks, Chandler, and Anderson demonstrated that structure of simple liquids is mainly dictated by excluded volume “interactions” and that dispersive terms can be treated as perturbations. In the field of water structure and molecular hydration, the role of hydrogen bonding is thought to be key to the special properties of water. In this chapter, we use molecular simulation approaches to systematically explore the role excluded volume, dispersion, point dipole and hydrogen bonding in the structure of neat liquids, hydrophobic hydration, and ion hydration. We find that tetrahedral hydrogen bonding changes the structure of the neat liquid drastically as compared to simpler dipole liquids, hydrophobic hydration is not affected by the solvent electrostatic model and that hydrophilic hydration is affected by the asymmetry and tetrahedrality of the solvent model. |
| Databáze: | OpenAIRE |
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