Investigating Popular Water Models
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1 Investigating Popular Water odels Albert DeFusco, Ken Jordan Center for olecular and aterials Simulations
2 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
3 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
4 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
5 Difference Plots Point Charges compared to P2/aug-ccpVTZ E(DPP)-E(P2)
6 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
7 Difference Plots ultipoles charge, dipole, quadrupole from P2/aug-cc-pVTZ calculation compared to P2/aug-ccpVTZ E(GDA)-E(P2)
8 Difference Plots ultipoles Very close to P2 Can be expensive to implement
9 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
10 Polarization Energy Single site: underpolarized distributed: over damped
11 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 cage ( 9.13) prism ( 8.90) ring ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.
12 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 cage ( 9.13) prism ( 8.90) ring ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.
13 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 cage ( 9.13) prism ( 8.90) ring ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.
14 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 cage ( 9.13) DPP has only point-charges! prism ( 8.90) ring ( 11.60) a P2/aug-cc-pVTZ BSSE corrected energies. Numbers in parenthesis are flexible monomer calculations.
15 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
16 Relaxed flap angles Interaction energy θa θd
17 defaults used point 0 Relaxed versus fixed 15 Repulsion / Dispersion Repulsion / Dispersion 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 OO Distance (Å) -20 DPP AOEBA Electrostatics + Polarization 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
18 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
19 Acknowledgments The Jordan Group Dr. Thomas Sommerfeld Dr. Daniel Schofield Jun Cui Valerie ccarthy
20 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
21 Point Charges Reproduce experimental dipole µ 1.85 Debye q+ q+ Negative charge on the -site 2q 0.2 Å towards the hydrogens
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