The Attraction of Water for Itself at Hydrophobic Quartz Interfaces

Besford, Quinn A.; Christofferson, Andrew J.; Kalayan, Jas; Sommer, Jens‐Uwe; Henchman, Richard H.

doi:10.1021/acs.jpcb.0c04545

Cited by 20 publications

(11 citation statements)

References 75 publications

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“…Following an approach reported previously, ,− we define the angular-dependent radial distribution function (RDF), g ij , between two dipole moments of a liquid, μ 1 of molecular species i and μ 2 of molecular species j separated by r , in terms of the angular dependent PMF as where , T is the absolute temperature, k B Boltzmann’s constant, and is the PMF. The expansion of the angular-dependent functions in eq in the basis of rotational invariants, , gives where is an expansion coefficient describing preferential modes of dipole orientations selected by , and the subscript “ S ” denotes the term independent of dipole orientation.…”

Section: Theorymentioning

confidence: 99%

Dipolar Dispersion Forces in Water–Methanol Mixtures: Enhancement of Water Interactions upon Dilution Drives Self-Association

2022

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Mixtures of short-chain alcohols and water produce anomalous thermodynamic and structural quantities, including molecular segregation into water-rich and alcohol-rich components. Herein, we used molecular dynamics simulations with polarizable models to investigate interactions that could drive the self-association of water molecules in mixtures with methanol (MeOH). As water was diluted with MeOH, significant changes in the distribution of molecules and solvation properties occurred, where water exhibited a clear preference for self-association. When common structural quantities were analyzed, it was found that there was a clear reduction in water–water hydrogen bonding and tetrahedral order (both in terms of typical bulk behavior), contrary to the observed water self-association. However, when dipolar dispersion forces between all molecules as a function of system composition were analyzed, it was found that water–water dipolar interactions became significantly stronger with dilution (6-fold stronger interaction in 75% MeOH compared to 0% MeOH). This was only observed for water, where MeOH–MeOH interactions became weaker as the systems were more dilute in MeOH. These forces result from specific dipole orientations, likely occurring to adopt lower energy configurations (i.e., head-to-tail or antiparallel). For water, this may result from lost other interactions (e.g., hydrogen bonding), leading to more rotational freedom between the dipole moments. These intriguing changes in dipolar interactions, which directly result from structural changes, can therefore explain, in part, the driving force for water self-association in MeOH–water mixtures.

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Section: Theorymentioning

confidence: 99%

Dipolar Dispersion Forces in Water–Methanol Mixtures: Enhancement of Water Interactions upon Dilution Drives Self-Association

2022

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“…The combination of these unique properties allows water to facilitate many solvation and self-assembly phenomena. As such, it is a critical component of molecular dynamics (MD) simulations of proteins, − DNA, − membranes, − polymers, − in solvent mixtures involving water, − and water-solvated materials. − MD simulations are a powerful tool for providing atomistic insight into experimental systems of interest. Moreover, these techniques are accessible to researchers with little prior experience in modeling or computational approaches due to the development of freely available force field parameterization tools such as CGenFF, , LigParGen, and others, , as well as tools for constructing systems and input files such as VMD and CHARMM-GUI .…”

Section: Introductionmentioning

confidence: 99%

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

Pathirannahalage

Meftahi

Elbourne

et al. 2021

J. Chem. Inf. Model.

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124

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Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical, industrial, and materials investigations. Over the years, many water models have been developed, and it remains a challenge to find a single water model that accurately reproduces all experimental properties of water simultaneously. Here, we report a comprehensive comparison of structural and dynamic properties of 30 commonly used 3-point, 4-point, 5-point, and polarizable water models simulated using consistent settings and analysis methods. For the properties of density, coordination number, surface tension, dielectric constant, self-diffusion coefficient, and solvation free energy of methane, models published within the past two decades consistently show better agreement with experimental values compared to models published earlier, albeit with some notable exceptions. However, no single model reproduced all experimental values exactly, highlighting the need to carefully choose a water model for a particular study, depending on the phenomena of interest. Finally, machine learning algorithms quantified the relationship between the water model force field parameters and the resulting bulk properties, providing insight into the parameter−property relationship and illustrating the challenges of developing a water model that can accurately reproduce all properties of water simultaneously.

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“…As such, it is a critical component of molecular dynamics (MD) simulations of proteins, 2-5 DNA, [6][7][8] membranes, [9][10][11][12] polymers, [13][14][15][16] in solvent mixtures involving water, [17][18][19] and water-solvated materials. [20][21][22][23][24][25] MD simulations are a powerful tool for providing atomistic insight into experimental systems of interest. Moreover, these techniques are accessible to researchers with little prior experience in modeling or computational approaches 26 due to the development of freely available force field parameterization tools such as CGenFF, 27,28 LigParGen, 29 and others, 30,31 as well as tools for constructing systems and input files such as VMD 32 and CHARMM-GUI.…”

Section: Introductionmentioning

confidence: 99%

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

Pathirannahalage

Meftahi

Elbourne

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

Water is a unique solvent that is ubiquitous in biology and present in a variety of solutions, mixtures, and materials settings. It therefore forms the basis for all molecular dynamics simulations of biological phenomena, as well as for many chemical, industrial, and materials investigations. Over the years, many water models have been developed, and it remains a challenge to find a single water model that accurately reproduces all experimental properties of water simultaneously. Here, we report a comprehensive comparison of structural and dynamic properties of 30 commonly used 3-point, 4-point, 5-point, and polarizable water models simulated using consistent settings and analysis methods. For the properties of density, coordination number, surface tension, dielectric constant, self-diffusion coefficient, and solvation free energy of methane, models published within the past two decades consistently show better agreement with experimental values compared to models published earlier, albeit with some notable exceptions. However, no single model reproduced all experimental values exactly, highlighting the need to carefully choose a water model for a particular study, depending on the phenomena of interest. Finally, machine learning algorithms quantified the relationship between the water model force field parameters and the resulting bulk properties, providing insight into the parameter-property relationship and illustrating the challenges of developing a water model that can accurately reproduce all properties of water simultaneously.

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The Attraction of Water for Itself at Hydrophobic Quartz Interfaces

Cited by 20 publications

References 75 publications

Dipolar Dispersion Forces in Water–Methanol Mixtures: Enhancement of Water Interactions upon Dilution Drives Self-Association

Dipolar Dispersion Forces in Water–Methanol Mixtures: Enhancement of Water Interactions upon Dilution Drives Self-Association

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

A systematic comparison of the structural and dynamic properties of commonly used water models for molecular dynamics simulations

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