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Multiscale Modeling of Solvation

  • Chapter
Springer Handbook of Electrochemical Energy

Part of the book series: Springer Handbooks ((SHB))

Abstract

Statistical-mechanical, reference interaction site model (GlossaryTerm

RISM

) molecular theory of solvation is promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution. Beginning with a force field of site interaction potentials between solution species, it uses a diagrammatic analysis of the solvation free energy to construct integral equations for 3-D spatial correlation functions of molecular interaction sites in the statistical–mechanical ensemble. With the solvation structure so obtained at the level of molecular simulation, 3D-RISM-KH further yields the solvation thermodynamics at once as a simple integral of the correlation functions which is obtained by performing thermodynamic integration analytically. The latter allows analytical differentiation of the free energy functional and thus self-consistent coupling in various multiscale approaches. 3D-RISM-KH has been coupled with the KS-DFT and CASSCF quantum chemistry methods in a self-consistent field description of electronic structure, geometry optimization, nanochemistry, and photochemistry in solution. The multiple time step molecular dynamics of biomolecules steered by effective solvation forces obtained from the 3D-RISM-KH theory, accelerated by the generalized solvation force extrapolation, and stabilized by the optimized isokinetic Nosé–Hoover chain (OIN) thermostat, enables gigantic outer time steps up to tens picoseconds to accurately calculate equilibrium properties.

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Abbreviations

ADF:

Amsterdam density functional

ASFE:

advanced solvation force extrapolation

BPGG:

Ballone–Pastore–Galli–Gazzillo

BPTI:

bovine pancreatic trypsin inhibitor

CASSCF:

complete active space self-consistent field

CIP:

contact ion pair

CNC:

cellulose nanocrystal

CPMD:

Car–Parrinello molecular dynamics

DRISM:

dielectrically consistent reference interaction site model

EDL:

electric double layer

ESR:

equivalent serial resistance

GB:

generalized Born

GLIC:

ligand-gated ion channel

GMRes:

generalized minimal residual

GSFE:

generalized SFE

generalized solvation force extrapolation

HNC:

hypernetted chain

HRN:

helical rosette nanotube

IL:

ionic liquid

INR:

isokinetic NH chain RESPA

KH:

Kovalenko and Hirata

KS-DFT:

Kohn–Sham density functional theory

LN:

Langevin

MDIIS:

modified direct inversion in the iterative subspace

MD:

molecular dynamics

MM:

molecular mechanics

MSA:

mean spherical approximation

MS:

Martynov–Sarkisov

MTS:

multiple time step

NH:

Nosé–Hoover

NMR:

nuclear magnetic resonance

OFE:

orbital-free embedded

OIN:

optimized isokinetic Nosé–Hoover

OZ:

Ornstein–Zernike

PB:

Poisson–Boltzmann

PMF:

potential of mean force

POPC:

1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine

PSE-n:

partial series expansions of order n

PVDC:

carbonized polyvinylidene chloride

PY:

Percus–Yevick

QM:

quantum mechanics

RDF:

radial distribution function

RESPA:

reference system propagator algorithm

RISM:

reference interaction site model

RNT:

rosette nanotube

SA:

surface area

SCS:

single carbon sphere

SDA:

spatial decomposition analysis

SFCE:

solvation force coordinate extrapolation

SFED:

solvation-free energy! density

SFE:

solvation force extrapolation

SSIP:

solvent separated ion pair

TBA:

tert-butyl alcohol

VM:

modified Verlet

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  1. National Inst. Nanotechnology, University of Alberta, 11421 Saskatchewan Dr., AB T6G 2M9, Edmonton, Canada

    Andriy Kovalenko

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  1. Dept. Mechanical Engineering, TU Dresden, Helmholtzstr. 14, 01062, Dresden, Germany

    Cornelia Breitkopf

  2. Chemistry Division, US Naval Research Laboratory, 4555 Overlook Ave., DC 20375, Washington, USA

    Karen Swider-Lyons

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Kovalenko, A. (2017). Multiscale Modeling of Solvation. In: Breitkopf, C., Swider-Lyons, K. (eds) Springer Handbook of Electrochemical Energy. Springer Handbooks. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-46657-5_5

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