Coarse-Graining the Liquid–Liquid Interfaces with the MARTINI Force Field: How Is the Interfacial Tension Reproduced?

2015 ◽  
Vol 11 (8) ◽  
pp. 3818-3828 ◽  
Author(s):  
Makha Ndao ◽  
Julien Devémy ◽  
Aziz Ghoufi ◽  
Patrice Malfreyt
Keyword(s):  
Interfacial Tension ◽  
Force Field ◽  
Coarse Graining ◽  
Liquid Interfaces ◽  
Martini Force Field

Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case

Soft Matter ◽  
2011 ◽  
Vol 7 (2) ◽  
pp. 698-708 ◽  
Author(s):  
Giulia Rossi ◽  
Luca Monticelli ◽  
Sakari R. Puisto ◽  
Ilpo Vattulainen ◽  
Tapio Ala-Nissila
Keyword(s):  
Force Field ◽  
Coarse Graining ◽  
Martini Force Field

Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments

2021 ◽  
Author(s):  
Christos Lamprakis ◽  
Ioannis Andreadelis ◽  
John Manchester ◽  
Camilo Velez-Vega ◽  
José S. Duca ◽  
...  
Keyword(s):  
Force Field ◽  
Protein Dimerization ◽  
Martini Force Field

scholarly journals Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

2018 ◽  
Author(s):  
Marko Melander ◽  
Mikael Kuisma ◽  
Thorbjørn Christensen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional ◽  
Canonical Ensemble ◽  
Coarse Graining ◽  
Grand Canonical Ensemble ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
Electrode Potentials ◽  
Solid Liquid ◽  
Electrochemical Interfaces ◽  
Grand Canonical

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems but modelling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs treat at least part of the system quantum mechanically to include adsorption and reactions while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, choice of the solvent and ions and these need to be explicitly included in the computational model as well; this calls for an thermodynamic ensemble with fixed ion and electrode potentials. In this work a general framework within density functional theory with fixed electron and ion chemical potentials in the grand canonical ensemble is established for modelling electrocatalytic and electrochemical interfaces. Starting from a fully quantum mechanical description of nuclei and electrons, a systematic coarse-graining is employed to establish various computational schemes including i) the combination of classical and electronic density functional theories within the grand canonical ensemble and ii) on the simplest level a chemically and physically sound way to obtain the (modified) Poisson-Boltzmann (mPB) implicit solvent model. The detailed and rigorous derivation clearly establishes which approximations are needed for coarse-graining as well as highlights which details and interactions are omitted in vein of computational feasibility. The transparent approximations also allow removing some the constraints and coarse-graining if needed. We implement various mPB models in the GPAW code and test their capabilities to model capacitance of electrochemical interfaces as well as study different approaches for modelling partly periodic charged systems. Our rigorous and well-defined DFT coarse-graining scheme to continuum electrolytes highlights the inadequacy of current linear dielectric models for treating properties of the electrochemical interface.<br><br>

scholarly journals Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

2018 ◽  
Author(s):  
Marko Melander ◽  
Mikael Kuisma ◽  
Thorbjørn Christensen ◽  
Karoliina Honkala
Keyword(s):  
Density Functional ◽  
Canonical Ensemble ◽  
Coarse Graining ◽  
Grand Canonical Ensemble ◽  
Liquid Interfaces ◽  
Functional Theory ◽  
Electrode Potentials ◽  
Solid Liquid ◽  
Electrochemical Interfaces ◽  
Grand Canonical

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and electrochemical systems but modelling such interfaces at the atomic level presents a serious challenge and approaches beyond standard methodologies are needed. An atomistic computational scheme needs treat at least part of the system quantum mechanically to include adsorption and reactions while the entire system is in thermal equilibrium. The experimentally relevant macroscopic control variables are temperature, electrode potential, choice of the solvent and ions and these need to be explicitly included in the computational model as well; this calls for an thermodynamic ensemble with fixed ion and electrode potentials. In this work a general framework within density functional theory with fixed electron and ion chemical potentials in the grand canonical ensemble is established for modelling electrocatalytic and electrochemical interfaces. Starting from a fully quantum mechanical description of nuclei and electrons, a systematic coarse-graining is employed to establish various computational schemes including i) the combination of classical and electronic density functional theories within the grand canonical ensemble and ii) on the simplest level a chemically and physically sound way to obtain the (modified) Poisson-Boltzmann (mPB) implicit solvent model. The detailed and rigorous derivation clearly establishes which approximations are needed for coarse-graining as well as highlights which details and interactions are omitted in vein of computational feasibility. The transparent approximations also allow removing some the constraints and coarse-graining if needed. We implement various mPB models in the GPAW code and test their capabilities to model capacitance of electrochemical interfaces as well as study different approaches for modelling partly periodic charged systems. Our rigorous and well-defined DFT coarse-graining scheme to continuum electrolytes highlights the inadequacy of current linear dielectric models for treating properties of the electrochemical interface.<br><br>

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

2017 ◽  
Vol 146 (5) ◽  
pp. 054501 ◽  
Author(s):  
Julian Michalowsky ◽  
Lars V. Schäfer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Force Field ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Coarse Grained ◽  
Water Model ◽  
Martini Force Field

Contribution of the two liquid phases to the interfacial tension at various water-organic liquid-liquid interfaces

2020 ◽  
Vol 306 ◽  
pp. 112872
Author(s):  
György Hantal ◽  
Balázs Fábián ◽  
Marcello Sega ◽  
Pál Jedlovszky
Keyword(s):  
Interfacial Tension ◽  
Organic Liquid ◽  
Liquid Interfaces ◽  
Liquid Phases

scholarly journals ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field

2020 ◽  
Vol 153 (4) ◽  
pp. 045103 ◽  
Author(s):  
Xiaohua Zhang ◽  
Shiv Sundram ◽  
Tomas Oppelstrup ◽  
Sara I. L. Kokkila-Schumacher ◽  
Timothy S. Carpenter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Accelerated Molecular Dynamics ◽  
Martini Force Field
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