Projects per year
Abstract / Description of output
Standard molecular dynamics (MD) simulations generally make use of a basic description of intermolecular forces which consists of fixed, pairwise, atomcentred Coulomb, van der Waals and shortrange repulsive terms. Important interactions such as manybody polarisation and manybody dispersion which are sensitive to changes in the environment are usually neglected, and their effects treated effectively within meanfield approximations to reproduce a single thermodynamic state point or physical environment. This leads to difficulties in modelling the complex interfaces of interest today where the behaviour may be quite different from the regime of parameterisation. Here, we describe the construction and properties of a Gaussian coarsegrained electronic structure, which naturally generates manybody polarisation and dispersion interactions. The electronic structure arises from a fully quantum mechanical treatment of a set of distributed quantum Drude oscillators (QDOs), harmonic atoms which interact with each other and other moieties via electrostatic (Coulomb) interactions; this coarsegrained approach is capable of describing manybody polarisation and dispersion but not shortrange interactions which must be parametrised. We describe how onthefly forces due to this exchangefree Gaussian model may be generated with linear scale in the number of atoms in the system using an adiabatic path integral molecular dynamics for quantum Drude oscillators technique (APIMDQDO). We demonstrate the applicability of the QDO approach to realistic systems via a study of the liquidvapour interface of water.
Original language  English 

Pages (fromto)  34653477 
Number of pages  13 
Journal  Molecular Physics 
Volume  111 
Issue number  2223 
DOIs  
Publication status  Published  1 Dec 2013 
Keywords / Materials (for Nontextual outputs)
 water
 quantum Drude oscillator
 path integral methods
 coarsegrained model
 manybody dispersion
 DENSITYFUNCTIONAL THEORY
 LIQUIDVAPOR INTERFACE
 DIELECTRICCONSTANTS
 PATHINTEGRALS
 EWALD METHOD
 NALKANES
 WATER
 SYSTEMS
 ALGORITHMS
 SIMULATION
Fingerprint
Dive into the research topics of 'Electronically coarsegrained molecular dynamics using quantum Drude oscillators'. Together they form a unique fingerprint.Projects
 1 Finished

StructureFunction Studies of Antimicrobial and Fusogenic peptides by solid state NMR Spectroscopy and MD Simulation
Crain, J.
1/06/11 → 31/05/14
Project: Research