ArticleThe Journal of chemical physics2008
On the origin of the electrostatic potential difference at a liquid-vacuum interface.
Article in The Journal of chemical physics, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed, 104 citations in OpenAlex.
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- Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins.The journal of physical chemistry. B · 2022Article
- Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids.The journal of physical chemistry. B · 2021Article
- Absolute ion hydration free energy scale and the surface potential of water via quantum simulation.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.Chemical science · 2020Article
- Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides.Journal of molecular modeling · 2020Article
- Electrostatic solvation and mobility in uniform and non-uniform electric fields: From simple ions to proteins.Biomicrofluidics · 2019Article
- Isothermal Titration Calorimetry of BeThe journal of physical chemistry. B · 2019Article
- Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.Journal of chemical information and modeling · 2018Article
- Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy Simulations.Biophysical journal · 2018Article
- Ionic strength independence of charge distributions in solvation of biomolecules.The Journal of chemical physics · 2014Article
- Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.The Journal of chemical physics · 2014Article
- Balancing the interactions of ions, water, and DNA in the Drude polarizable force field.The journal of physical chemistry. B · 2014Article
- Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations.Journal of chemical theory and computation · 2014Article
- Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.The Journal of chemical physics · 2013Article
- Simulations of anionic lipid membranes: development of interaction-specific ion parameters and validation using NMR data.The journal of physical chemistry. B · 2013Article
- A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.The journal of physical chemistry. B · 2013Article
- Six-site polarizable model of water based on the classical Drude oscillator.The Journal of chemical physics · 2013Article
- Biomolecular electrostatics and solvation: a computational perspective.Quarterly reviews of biophysics · 2012Review
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an interface. The model posits that molecules are isotropically oriented and their charge density is Gaussian distributed. Molecules that have a charge density that is more negative toward their interior tend to give rise to a negative interface potential relative to the gaseous phase, while charge densities more positive toward their interior give rise to a positive interface potential. The interface potential for the model is compared to the interface potential computed from molecular dynamics simulations of the nonpolar vacuum-methane system and the polar vacuum-water interface system. The computed vacuum-methane interface potential from a molecular dynamics simulation (-220 mV) is captured with quantitative precision by the model. For the vacuum-water interface system, the model predicts a potential of -400 mV compared to -510 mV, calculated from a molecular dynamics simulation. The physical implications of this isotropic contribution to the interface potential is examined using the example of ion solvation in liquid methane.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.