Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

Sundararaman, Ravishankar; Gunceler, Deniz; Arias, T. A.

doi:10.1063/1.4896827

Title: Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

Abstract

Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of continuum solvation models in detail and replace empirical terms with physical models in order to construct a minimally-empirical solvation model. Specifically, we derive solvent radii from the nonlocal dielectric response of the solvent from ab initio calculations, construct a closed-form and parameter-free weighted-density approximation for the free energy of the cavity formation, and employ a pair-potential approximation for the dispersion energy. We show that the resulting model with a single solvent-independent parameter: the electron density threshold (n_c), and a single solvent-dependent parameter: the dispersion scale factor (s₆), reproduces solvation energies of organic molecules in water, chloroform, and carbon tetrachloride with RMS errors of 1.1, 0.6 and 0.5 kcal/mol, respectively. We additionally show that fitting the solvent-dependent s₆ parameter to the solvation energy of a single non-polar molecule does not substantially increase these errors. Parametrization of this model for other solvents, therefore, requires minimal effort and is possible without extensive databases of experimental solvation free energies.

Authors:

Sundararaman, Ravishankar ^[1]; Gunceler, Deniz ^[1]; Arias, T. A. ^[1]

Cornell Univ., Ithaca, NY (United States). Dept. of Physics

Publication Date:: Fri Oct 03 00:00:00 EDT 2014

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

OSTI Identifier:: 1370466

Grant/Contract Number:: SC0001086; OCI-1053575

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 141; Journal Issue: 13; Related Information: Emc2 partners with Cornell University (lead); Lawrence Berkeley National Laboratory; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Sundararaman, Ravishankar, Gunceler, Deniz, and Arias, T. A. Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4896827.

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                    Sundararaman, Ravishankar, Gunceler, Deniz, & Arias, T. A. Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models.  United States.  https://doi.org/10.1063/1.4896827

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                    Sundararaman, Ravishankar, Gunceler, Deniz, and Arias, T. A. Fri .  
"Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models".  United States.  https://doi.org/10.1063/1.4896827.  https://www.osti.gov/servlets/purl/1370466.

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@article{osti_1370466,

  title        = {Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models},

  author       = {Sundararaman, Ravishankar and Gunceler, Deniz and Arias, T. A.},

  abstractNote = {Continuum solvation models enable efficient first principles calculations of chemical reactions in solution, but require extensive parametrization and fitting for each solvent and class of solute systems. Here, we examine the assumptions of continuum solvation models in detail and replace empirical terms with physical models in order to construct a minimally-empirical solvation model. Specifically, we derive solvent radii from the nonlocal dielectric response of the solvent from ab initio calculations, construct a closed-form and parameter-free weighted-density approximation for the free energy of the cavity formation, and employ a pair-potential approximation for the dispersion energy. We show that the resulting model with a single solvent-independent parameter: the electron density threshold (nc), and a single solvent-dependent parameter: the dispersion scale factor (s6), reproduces solvation energies of organic molecules in water, chloroform, and carbon tetrachloride with RMS errors of 1.1, 0.6 and 0.5 kcal/mol, respectively. We additionally show that fitting the solvent-dependent s6 parameter to the solvation energy of a single non-polar molecule does not substantially increase these errors. Parametrization of this model for other solvents, therefore, requires minimal effort and is possible without extensive databases of experimental solvation free energies.},

  doi          = {10.1063/1.4896827},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 141,

  place        = {United States},

  year         = {Fri Oct 03 00:00:00 EDT 2014},

  month        = {Fri Oct 03 00:00:00 EDT 2014}

}

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Works referenced in this record:

Cavitation contribution to the free energy of solvation.
journal, January 1999

Colominas, Carles; Luque, F. Javier; Teixidó, Jordi
Chemical Physics, Vol. 240, Issue 1-2
DOI: 10.1016/S0301-0104(98)00333-4

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
journal, July 2012

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.
The Journal of Chemical Physics, Vol. 137, Issue 4
DOI: 10.1063/1.4737392

General parameterized SCF model for free energies of solvation in aqueous solution
journal, October 1991

Cramer, Christopher J.; Truhlar, Donald G.
Journal of the American Chemical Society, Vol. 113, Issue 22
DOI: 10.1021/ja00022a017

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
journal, January 1996

Foresman, James B.; Keith, Todd A.; Wiberg, Kenneth B.
The Journal of Physical Chemistry, Vol. 100, Issue 40
DOI: 10.1021/jp960488j

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
journal, March 2014

Sundararaman, Ravishankar; Arias, T. A.
Computer Physics Communications, Vol. 185, Issue 3
DOI: 10.1016/j.cpc.2013.11.013

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
DOI: 10.1021/jp810292n

Consistent van der Waals Radii for the Whole Main Group
journal, May 2009

Mantina, Manjeera; Chamberlin, Adam C.; Valero, Rosendo
The Journal of Physical Chemistry A, Vol. 113, Issue 19
DOI: 10.1021/jp8111556

Self-consistent continuum solvation (SCCS): The case of charged systems
journal, December 2013

Dupont, C.; Andreussi, O.; Marzari, N.
The Journal of Chemical Physics, Vol. 139, Issue 21
DOI: 10.1063/1.4832475

A recipe for free-energy functionals of polarizable molecular fluids
journal, April 2014

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.
The Journal of Chemical Physics, Vol. 140, Issue 14
DOI: 10.1063/1.4870653

New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects
journal, January 1996

Marten, Bryan; Kim, Kyungsun; Cortis, Christian
The Journal of Physical Chemistry, Vol. 100, Issue 28
DOI: 10.1021/jp953087x

Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids
journal, March 1988

Langlet, J.; Claverie, P.; Caillet, J.
The Journal of Physical Chemistry, Vol. 92, Issue 6
DOI: 10.1021/j100317a048

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
journal, October 2013

Gunceler, Deniz; Letchworth-Weaver, Kendra; Sundararaman, Ravishankar
Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 7
DOI: 10.1088/0965-0393/21/7/074005

Scaling of Hydrophobic Solvation Free Energies ^†
journal, July 2001

Huang, David M.; Geissler, Phillip L.; Chandler, David
The Journal of Physical Chemistry B, Vol. 105, Issue 28
DOI: 10.1021/jp0104029

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Tkatchenko, Alexandre; Scheffler, Matthias
Physical Review Letters, Vol. 102, Issue 7
DOI: 10.1103/PhysRevLett.102.073005

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Grimme, Stefan
Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
DOI: 10.1002/jcc.20495

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
journal, December 1997

Mennucci, B.; Cancès, E.; Tomasi, J.
The Journal of Physical Chemistry B, Vol. 101, Issue 49
DOI: 10.1021/jp971959k

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory
journal, December 1994

Tannor, David J.; Marten, Bryan; Murphy, Robert
Journal of the American Chemical Society, Vol. 116, Issue 26
DOI: 10.1021/ja00105a030

Revised self-consistent continuum solvation in electronic-structure calculations
journal, February 2012

Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola
The Journal of Chemical Physics, Vol. 136, Issue 6
DOI: 10.1063/1.3676407

Continuous surface charge polarizable continuum models of solvation. I. General formalism
journal, March 2010

Scalmani, Giovanni; Frisch, Michael J.
The Journal of Chemical Physics, Vol. 132, Issue 11
DOI: 10.1063/1.3359469

The implementation of density functional theory within the polarizable continuum model for solvation
journal, December 1994

Fortunelli, Alessandro; Tomasi, Jacopo
Chemical Physics Letters, Vol. 231, Issue 1
DOI: 10.1016/0009-2614(94)01253-9

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
Chemical Reviews, Vol. 105, Issue 8
DOI: 10.1021/cr9904009

Molecular hard-sphere volume increments
journal, July 1993

Ben-Amotz, Dor; Willis, Kelly G.
The Journal of Physical Chemistry, Vol. 97, Issue 29
DOI: 10.1021/j100131a051

Joint density-functional theory for electronic structure of solvated systems
journal, May 2007

Petrosyan, S. A.; Briere, Jean-Francois; Roundy, David
Physical Review B, Vol. 75, Issue 20
DOI: 10.1103/PhysRevB.75.205105

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
journal, October 2007

Marenich, Aleksandr V.; Olson, Ryan M.; Kelly, Casey P.
Journal of Chemical Theory and Computation, Vol. 3, Issue 6
DOI: 10.1021/ct7001418

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
journal, August 2012

Letchworth-Weaver, Kendra; Arias, T. A.
Physical Review B, Vol. 86, Issue 7
DOI: 10.1103/PhysRevB.86.075140

A scaled particle theory of aqueous and nonaqueous solutions
journal, December 1976

Pierotti, Robert A.
Chemical Reviews, Vol. 76, Issue 6
DOI: 10.1021/cr60304a002

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
journal, February 1997

Amovilli, Claudio; Mennucci, Benedetta
The Journal of Physical Chemistry B, Vol. 101, Issue 6
DOI: 10.1021/jp9621991

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
journal, August 1997

Barone, Vincenzo; Cossi, Maurizio; Tomasi, Jacopo
The Journal of Chemical Physics, Vol. 107, Issue 8
DOI: 10.1063/1.474671

Molecular Charge Distributions and Response Functions: Multipolar and Penetration Terms; Application to the Theory of Intermolecular Interactions
book, January 1986

Claverie, P.
Structure and Dynamics of Molecular Systems
DOI: 10.1007/978-94-009-4662-0_1

Works referencing / citing this record:

Continuum embeddings in condensed-matter simulations
journal, October 2018

Andreussi, Oliviero; Fisicaro, Giuseppe
International Journal of Quantum Chemistry, Vol. 119, Issue 1
DOI: 10.1002/qua.25725

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz
journal, February 2015

Sundararaman, Ravishankar; Schwarz, Kathleen A.; Letchworth-Weaver, Kendra
The Journal of Chemical Physics, Vol. 142, Issue 5
DOI: 10.1063/1.4906828

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
journal, February 2015

Sundararaman, Ravishankar; Goddard, William A.
The Journal of Chemical Physics, Vol. 142, Issue 6
DOI: 10.1063/1.4907731

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
journal, March 2017

Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.
The Journal of Chemical Physics, Vol. 146, Issue 11
DOI: 10.1063/1.4978411

Substrate effects on charged defects in two-dimensional materials
journal, August 2019

Wang, Dan; Sundararaman, Ravishankar
Physical Review Materials, Vol. 3, Issue 8
DOI: 10.1103/physrevmaterials.3.083803

Grand canonical electronic density-functional theory: algorithms and applications to electrochemistry
text, January 2017

Sundararaman, Ravishankar; Goddard, William A.; Arias, Tomas A.
arXiv
DOI: 10.48550/arxiv.1701.04490

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Title: Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

Abstract

Citation Formats

Cavitation contribution to the free energy of solvation. journal, January 1999

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water journal, July 2012

General parameterized SCF model for free energies of solvation in aqueous solution journal, October 1991

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations journal, January 1996

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water journal, March 2014

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions journal, May 2009

Consistent van der Waals Radii for the Whole Main Group journal, May 2009

Self-consistent continuum solvation (SCCS): The case of charged systems journal, December 2013

A recipe for free-energy functionals of polarizable molecular fluids journal, April 2014

New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects journal, January 1996

Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids journal, March 1988

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems journal, October 2013

Scaling of Hydrophobic Solvation Free Energies † journal, July 2001

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal, February 2009

Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal, January 2006

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications journal, December 1997

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory journal, December 1994

Revised self-consistent continuum solvation in electronic-structure calculations journal, February 2012

Continuous surface charge polarizable continuum models of solvation. I. General formalism journal, March 2010

The implementation of density functional theory within the polarizable continuum model for solvation journal, December 1994

Quantum Mechanical Continuum Solvation Models journal, August 2005

Molecular hard-sphere volume increments journal, July 1993

Joint density-functional theory for electronic structure of solvated systems journal, May 2007

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges journal, October 2007

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge journal, August 2012

A scaled particle theory of aqueous and nonaqueous solutions journal, December 1976

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model journal, February 1997

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model journal, August 1997

Molecular Charge Distributions and Response Functions: Multipolar and Penetration Terms; Application to the Theory of Intermolecular Interactions book, January 1986

Continuum embeddings in condensed-matter simulations journal, October 2018

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz journal, February 2015

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model journal, February 2015

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry journal, March 2017

Substrate effects on charged defects in two-dimensional materials journal, August 2019

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Cavitation contribution to the free energy of solvation.
journal, January 1999

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water
journal, July 2012

General parameterized SCF model for free energies of solvation in aqueous solution
journal, October 1991

Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
journal, January 1996

Efficient classical density-functional theories of rigid-molecular fluids and a simplified free energy functional for liquid water
journal, March 2014

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

Consistent van der Waals Radii for the Whole Main Group
journal, May 2009

Self-consistent continuum solvation (SCCS): The case of charged systems
journal, December 2013

A recipe for free-energy functionals of polarizable molecular fluids
journal, April 2014

New Model for Calculation of Solvation Free Energies: Correction of Self-Consistent Reaction Field Continuum Dielectric Theory for Short-Range Hydrogen-Bonding Effects
journal, January 1996

Improvements of the continuum model. 1. Application to the calculation of the vaporization thermodynamic quantities of nonassociated liquids
journal, March 1988

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
journal, October 2013

Scaling of Hydrophobic Solvation Free Energies ^†
journal, July 2001

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
journal, December 1997

Accurate First Principles Calculation of Molecular Charge Distributions and Solvation Energies from Ab Initio Quantum Mechanics and Continuum Dielectric Theory
journal, December 1994

Revised self-consistent continuum solvation in electronic-structure calculations
journal, February 2012

Continuous surface charge polarizable continuum models of solvation. I. General formalism
journal, March 2010

The implementation of density functional theory within the polarizable continuum model for solvation
journal, December 1994

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Molecular hard-sphere volume increments
journal, July 1993

Joint density-functional theory for electronic structure of solvated systems
journal, May 2007

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
journal, October 2007

Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
journal, August 2012

A scaled particle theory of aqueous and nonaqueous solutions
journal, December 1976

Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
journal, February 1997

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
journal, August 1997

Molecular Charge Distributions and Response Functions: Multipolar and Penetration Terms; Application to the Theory of Intermolecular Interactions
book, January 1986

Continuum embeddings in condensed-matter simulations
journal, October 2018

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz
journal, February 2015

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model
journal, February 2015

Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
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