Investigating Popular Water Models

Similar documents
PARALLEL TEMPERING MONTE CARLO SIMULATIONS OF (H2O)6 - Suzanne Denise Gardner. B.S., Chemistry, Juniata College, 2004

Modeling Water Cluster Anions. Li Feng. B.S. Polymer Science and Engineering, University of Science and Technology of China 2004

CE 530 Molecular Simulation

Towards gas-phase accuracy for condensed phase problems

Towards a force field based on density fitting

Dispersion Interactions from the Exchange-Hole Dipole Moment

METHODS FOR TREATING SOLVENT EFFECTS AND INTERMOLECULAR FORCES. Mark S. Gordon Iowa State University Ames Laboratory

On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X 2 -(H 2 O) 1-5 clusters (X ) Cl and Br)

General Physical Chemistry II

Non-covalent force fields computed ab initio

Spectroscopy of the Cyano Radical in an Aqueous Environment

Uptake of OH radical to aqueous aerosol: a computational study

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

Low-temperature isomers of the water hexamer

PLEASE SCROLL DOWN FOR ARTICLE

Hyeyoung Shin a, Tod A. Pascal ab, William A. Goddard III abc*, and Hyungjun Kim a* Korea

Atomic and molecular interaction forces in biology

Specific Ion Solvtion in Ethylene Carbonate and Propylene Carbonate

Electric properties of molecules

Michael W. Mahoney Department of Physics, Yale University, New Haven, Connecticut 06520

A CSOV Study of the Difference between HF and DFT Intermolecular Interaction Energy Values: The Importance of the Charge Transfer Contribution

All-atom Molecular Mechanics. Trent E. Balius AMS 535 / CHE /27/2010

SUPPLEMENTARY INFORMATION

Structure and vibrational spectra of methanol clusters from a new potential model

arxiv: v3 [physics.atom-ph] 1 Jun 2016

Close agreement between the orientation dependence of hydrogen bonds observed in protein structures and quantum mechanical calculations

Subject of the Lecture:

Charge-Transfer and Dispersion Energies in Water Clusters

Example questions for Molecular modelling (Level 4) Dr. Adrian Mulholland

Advanced Electronic Structure Theory Density functional theory. Dr Fred Manby

Water models in classical simulations

Intermolecular Forces and Phase Equilibria

Potential Energy Surface and Binding Energy in External Electric Field: Modulation of Anion π Interactions for Graphene Based Receptors

CLUSTER-BASED APPROACHES TO SOLVATION. Mark S. Gordon Iowa State University Ames Laboratory

Chapter 6 Cyclic urea - a new central unit in bent-core compounds

COMPUTATIONAL STUDY OF PROTON-DISORDERED ICE IH. Xun Wang. B.S., China Pharmaceutical University, Submitted to the Graduate Faculty of

Systematic Improvement of a Classical Molecular Model of Water

Coupled-cluster and perturbation methods for macromolecules

Computational Modeling of Protein-Ligand Interactions

A. MP2 - Inclusion of counterpoise in the optimisation step

List of Figures Page Figure No. Figure Caption No. Figure 1.1.

The liquid-vapour interface of QDO water. Flaviu Cipcigan Andrew Jones Jason Crain Vlad Sokhan Glenn Martyna

Fragmentation methods

Material Properties & Characterization - Surfaces

The Monomer Electron Density Force Field. (MEDFF): A Physically Inspired Model for. Non-Covalent Interactions

Biochemistry,530:,, Introduc5on,to,Structural,Biology, Autumn,Quarter,2015,

Module17: Intermolecular Force between Surfaces and Particles. Lecture 23: Intermolecular Force between Surfaces and Particles

LoProp: local property calculations with quantum chemical methods

Electronic quantum effect on hydrogen bond geometry in. water dimer

Quantum Chemistry. NC State University. Lecture 5. The electronic structure of molecules Absorption spectroscopy Fluorescence spectroscopy

CORRECTING DENSITY FUNCTIONAL THEORY METHODS FOR DISPERSION INTERACTIONS USING PSEUDOPOTENTIALS

Development of a simple, self-consistent polarizable model for liquid water

Soot - Developing anisotropic potentials from first principles for PAH molecules. Tim Totton, Alston Misquitta and Markus Kraft 12/11/2009

Modeling Molecular Interactions in Water: From Pairwise to Many- Body Potential Energy Functions

Supplementary Information

Lecture 11: Potential Energy Functions

STUDIES OF POTENTIAL ENERGY SURFACES OF NEUTRAL, PROTONATED, NEGATIVELY CHARGED WATER CLUSTERS.

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton

Molecular modelling and simulation of hydrogen bonding fluids

Gaussian Multipole Model (GMM)

Ab Initio Study of the Dimers of Nodifloridin B

45, Rue des Saints-Pères, 75006, Paris, France 2 Laboratory of Structural Biology, National Institute of Environmental Health Science, 111

Electronic structure theory: Fundamentals to frontiers. VI. Analysis and more.

Assignment 1: Molecular Mechanics (PART 2 25 points)

A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions

States of matter Part 1

Chapter 2 Structure and Properties of Organic Molecules. Advanced Bonding: Review

States of matter Part 1. Lecture 1. University of Kerbala. Hamid Alghurabi Assistant Lecturer in Pharmaceutics. Physical Pharmacy

Why Is Molecular Interaction Important in Our Life

Chemical Physics Letters Manuscript Draft. Manuscript Number: CPLETT Title: Potential Energy Landscape of the (H2O)6- Cluster

A perturbational study of some hydrogen-bonded dimers

16 years ago TODAY (9/11) at 8:46, the first tower was hit at 9:03, the second tower was hit. Lecture 2 (9/11/17)

The Potential Energy Surface (PES) And the Basic Force Field Chem 4021/8021 Video II.iii

New Perspective on structure and bonding in water using XAS and XRS

Can the ph value of water solutions be estimated by quantum chemical calculations of small water clusters?

The Structure of Alkali Halide Dimers: A Critical Test of Ionic Models and New Ab Initio Results

Equations of State. Equations of State (EoS)

Supporting information for Polymer interactions with Reduced Graphene Oxide: Van der Waals binding energies of Benzene on defected Graphene

Effect of polarizability of halide anions on the ionic salvation in water clusters

Structural Bioinformatics (C3210) Molecular Mechanics

Evaluation of Charge Penetration between Distributed Multipolar Expansions

K + 09/04/2018. Structure of Organic Molecules. Ionic bond. The compound potassium fluoride consists of potassium (K+) ions and fluoride (F-) ions

Computational Studies of the N2-H2 Interaction- Induced Dipole Moment

Supporting Information

Solutions and Intermolecular Forces

Solutions and Non-Covalent Binding Forces

Valence Bond Theory - Description

Feet on the potential energy surface, head in the π clouds

D. Schweke and Y. Haas* Bernhard Dick

Structures and infrared spectra of fluoride hydrogen sulfide clusters from ab initio calculations: F -(H 2 S) n, n = 1 5w

Molecular mechanics. classical description of molecules. Marcus Elstner and Tomáš Kubař. April 29, 2016

Why the Sulfinyl Group is special in DMSO? Chao Lv June 4, 2014

Water Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study

Anion-π and π-π cooperative interactions

Molecular Aggregation

( ) R kj. = y k y j. y A ( ) z A. y a. z a. Derivatives of the second order electrostatic tensor with respect to the translation of ( ) δ yβ.

AB INITIO MODELING OF THE STRUCTURAL DEFECTS IN AMIDES

Big Idea: Ionic Bonds: Ionic Bonds: Metals: Nonmetals: Covalent Bonds: Ionic Solids: What ions do atoms form? Electron Electron

Intermolecular Forces in Density Functional Theory

CHEMISTRY 110 EXAM 2 Feb 25, 2013 FORM A

Transcription:

Investigating Popular Water odels Albert DeFusco, Ken Jordan Center for olecular and aterials Simulations

What are we modeling? OOOOOLLLLLDDDDDEDEEEENENNNNNN OOLL D E OOOOOLLLLLDDDDDEDEEEENENNNNNN OOLL D E defaults used OOOOLLLLLDDDDDEEEEENNNNN OOOLLDDEENN defaults used last point defaults used point 0 point 0 (H₂O)₂ (H₂O)₆ OOLLD E N OOOOOLLLLLDDDDDDEEEEEN ENNNNN defaults used point 0 (H₂O)₂₁ OOOOLLLLDDDDEEEENNNN OOOLLLDDDEEENNN defaults used single point de lts fau 0 ed int us po NNNNNNNNNN DDDDDEDEDEDEDEDEEEEE OOOOOLOLOLOLOLOLLLLL de fau lts po int 0 us ed O OOOLL O LLLDDD E DDEEENN E NNN (H₂O)₇ OOOOLLLLDDDDEEEEN OOOLLLDDDEE defaults used point 0

aking Simple odels Electrostatics Interaction of charge densities Polarization Distortions of charge density of one monomer due to the electric field from other monomers Exchange / Repulsion Short range interactions Dispersion Long range interactions

Overview Elec. Pol. Rep. Disp. DC Charges Single dipole Oxygen: Lennard-Jones TT2-R Charges (damped) Distributed dipoles Oxygen: R 12,R 10,R 6 AOEBA ultipoles Distributed dipoles All atom Buffered 14-7 DPP Charges Distributed Dipoles All atom exponential Oxygen: damped R 6

Difference Plots Point Charges compared to P2/aug-ccpVTZ E(DPP)-E(P2)

Difference Plots Point Charges compared to P2/aug-ccpVTZ E(DPP)-E(P2) large region of difference Two out-of-plane regions where lone pair electrons may reside

Difference Plots ultipoles charge, dipole, quadrupole from P2/aug-cc-pVTZ calculation compared to P2/aug-ccpVTZ E(GDA)-E(P2)

Difference Plots ultipoles Very close to P2 Can be expensive to implement

Polarization by induced dipoles Induced dipole is the most popular method Single site tends to underpolarize Distributed polarizability must be damped at short range Can be compared to 3-body energies

Polarization Energy Single site: underpolarized distributed: over damped

3-body Decomposition water hexamer isomers TABLE I: hexamer 3-body and binding energies (kcal/mol) Cluster P2 a DC AOEBA TT2-R DPP book 6.252 9.959 7.478 9.215 cage 7.41 5.125 9.067 6.755 8.187 ( 9.13) prism 7.25 5.547 8.550 6.203 7.673 ( 8.90) ring 9.67 7.046 10.946 8.303 10.386 ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.

3-body Decomposition water hexamer isomers TABLE I: hexamer 3-body and binding energies (kcal/mol) Cluster P2 a DC AOEBA TT2-R DPP book 6.252 9.959 7.478 9.215 cage 7.41 5.125 9.067 6.755 8.187 ( 9.13) prism 7.25 5.547 8.550 6.203 7.673 ( 8.90) ring 9.67 7.046 10.946 8.303 10.386 ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.

3-body Decomposition water hexamer isomers TABLE I: hexamer 3-body and binding energies (kcal/mol) Cluster P2 a DC AOEBA TT2-R DPP book 6.252 9.959 7.478 9.215 cage 7.41 5.125 9.067 6.755 8.187 ( 9.13) prism 7.25 5.547 8.550 6.203 7.673 ( 8.90) ring 9.67 7.046 10.946 8.303 10.386 ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.

3-body Decomposition water hexamer isomers TABLE I: hexamer 3-body and binding energies (kcal/mol) Cluster P2 a DC AOEBA TT2-R DPP book 6.252 9.959 7.478 9.215 cage 7.41 5.125 9.067 6.755 8.187 ( 9.13) DPP has only point-charges! prism 7.25 5.547 8.550 6.203 7.673 ( 8.90) ring 9.67 7.046 10.946 8.303 10.386 ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.

Repulsion/Dispersion Typically just oxygens are allowed to interact Dang-Chang and TT2-R Using all atoms allows for greater geometric flexibility AOEBA and DPP

Relaxed flap angles Interaction energy θa θd

defaults used point 0 Relaxed versus fixed 15 Repulsion / Dispersion Repulsion / Dispersion 40 10 DPP DPP Energy (kcal/mol) 5 0 AOEBA TT2-R 20 TT2-R AOEBA 0-5 TT2-R TT2-R -10 DPP Electrostatics + Polarization AOEBA 2.2 2.4 2.6 2.8 3 OO Distance (Å) -20 DPP AOEBA Electrostatics + Polarization 2.2 2.4 2.6 2.8 3 OO Distance (Å) relaxed flap angles fixed flap angles O L D E N O O L L D L D E D E N E N N O O L L D L D E D E N E defaults used point 0

Distributed Point Polarizable odel Point charges undamped interaction allows for charge-penetration-like effects Distributed induced dipoles improves 3-body interactions Repulsion / Dispersion all-atom repulsion damped R 6 dispersion

Acknowledgments The Jordan Group Dr. Thomas Sommerfeld Dr. Daniel Schofield Jun Cui Valerie ccarthy

Distributed ultipoles Based on Stone s Generalized Distributed ultipole Analysis (GDA) Point-moment expansion from ab initio density AOEBA Up to quadrupole on each atom q,µ,θ q,µ,θ q,µ,θ scaled to fix dimer geometry

Point Charges Reproduce experimental dipole µ 1.85 Debye q+ q+ Negative charge on the -site 2q 0.2 Å towards the hydrogens

2024 © sciencedocbox.com Privacy Policy | Terms of Service | Feedback