On the Transferability of Three Water Models Developed by Adaptive Force Matching

Hu, Hongyi; Ma, Zhonghua; Wang, Feng

doi:10.1016/b978-0-444-63378-1.00002-1

Cited by 14 publications

(16 citation statements)

References 67 publications

(92 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The AFM force field with non-unit charge is adequately reproducing the second term since the dielectric constant of the BLYPSP-4F water model without the high frequency correction is 42. 28 The ratio of q 2 /ε s is 0.0154. With the experimental dielectric constant of 78, a unit charge will give this ratio to be 0.0128, not too different from the actual ratio of 0.0154.…”

Section: ∆Gmentioning

confidence: 99%

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Wang

2015

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

Simple non-polarizable potentials were developed for Na, and Br − using the adaptive force matching (AFM) method with ab initio MP2 method as reference. Our MP2-AFM force field predicts the solvation free energies of the four salts formed by the ions with an error of no more than 5%. Other properties such as the ion-water radial distribution functions, first solvation shell water tilt angle distributions, ion diffusion constants, concentration dependent diffusion constant of water, and concentration dependent surface tension of the solutions were calculated with this potential. Very good agreement was achieved for these properties. In particular, the diffusion constants of the ions are within 6% of experimental measurements. The model predicts bromide to be enriched at the interface in the 1.6M KBr solution but predicts the ion to be repelled for the surface at lower concentration. C 2015 AIP Publishing LLC. [http://dx

show abstract

Section: ∆Gmentioning

confidence: 99%

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Wang

2015

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…Since the critical temperature T c of WAIL water has been estimated to be 711 K 19 , the IAPWS equation was fit with the previously determined T c and a critical exponent ( μ ) of 11/9 20 . The fitted parameters are summarized in Table 1 .…”

Section: Resultsmentioning

confidence: 99%

Possible Evidence for a New Form of Liquid Buried in the Surface Tension of Supercooled Water

Rogers

Leong

Wang

2016

Sci Rep

Self Cite

View full text Add to dashboard Cite

Contrary to the historical data, several recent experiments indicate that the surface tension of supercooled water follows a smooth extrapolation of the IAPWS equation in the supercooled regime. It can be seen, however, that a small deviation from the IAPWS equation is present in the recent experimental measurements. It is shown with simulations using the WAIL water potential that the small deviation in the experimental data is consistent with the tail of an exponential growth in surface tension as temperature decreases. The emergence temperature, Te, of a substantial deviation from the IAPWS equation is shown to be 227 K for the WAIL water and 235 K for real water. Since the 227 K Te is close to the Widom line in WAIL water, we argue that real water at 235 K approaches a similar crossover line at one atmospheric pressure.

show abstract

“…Another approach utilizes sophisticated quantum mechanical calculations to parameterize classical water models. 2,3 In terms of force-matching, Wang and co-workers have developed a four-site water model using forces generated using DFT (including Hartree-Fock exchange) and MP2, 4,5 as well as models fit to post Hartree-Fock methods. 6,7 Resulting classical models have been shown to reproduce several experimental properties, including density and IR spectra, and improve the water self-diffusion constant relative to AIMD.…”

Section: Introductionmentioning

confidence: 99%

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

Chen

Arntsen

Voth

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

show abstract

On the Transferability of Three Water Models Developed by Adaptive Force Matching

Cited by 14 publications

References 67 publications

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching

Possible Evidence for a New Form of Liquid Buried in the Surface Tension of Supercooled Water

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

Contact Info

Product

Resources

About