Hybrid particle-field molecular dynamics simulations for dense polymer systems

<p>We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoyl phosphatidylglycerol (POPG) lipid bilayer, and sodium dodecyl sulphate (SDS) surfactant in aqueous environment, to verify the ability of the hybrid particle-field method to provide a realistic description of polyelectrolyte soft-matter systems. The intramolecular interactions are treated by a standard molecular Hamiltonian and the non-electrostatic intermolecular forces are described by density fields. Electrostatics is introduced as an additional external field obtained by a modified particle-mesh Ewald procedure. Molecular dynamics simulations indicate that the methodology is robust with respect to the choice of the relative dielectric constant, yielding the same correct qualitative behavior for a broad range of dielectric values. In particular, our methodology reproduces well the organization of the POPG bilayer, as well as the SDS concentration-dependent change in the morphology of the micelles from spherical to microtubular aggregates. </p>

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Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks

Journal of Computational Chemistry ◽

10.1002/jcc.22883 ◽

2012 ◽

Vol 33 (8) ◽

pp. 868-880 ◽

Cited By ~ 45

Author(s):

Ying Zhao ◽

Antonio De Nicola ◽

Toshihiro Kawakatsu ◽

Giuseppe Milano

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Particle Field ◽

Hybrid Particle ◽

Dynamics Simulations

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Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in Aqueous Environment

10.26434/chemrxiv.6264644.v1 ◽

2018 ◽

Author(s):

Hima Bindu Kolli ◽

Antonio de Nicola ◽

Sigbjørn Løland Bore ◽

Ken Schäfer ◽

Gregor Diezemann ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Sodium Dodecyl ◽

Intermolecular Forces ◽

Coarse Grained ◽

Qualitative Behavior ◽

Aqueous Environment ◽

Particle Field ◽

Hybrid Particle ◽

Dynamics Simulations

<p>We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoyl phosphatidylglycerol (POPG) lipid bilayer, and sodium dodecyl sulphate (SDS) surfactant in aqueous environment, to verify the ability of the hybrid particle-field method to provide a realistic description of polyelectrolyte soft-matter systems. The intramolecular interactions are treated by a standard molecular Hamiltonian and the non-electrostatic intermolecular forces are described by density fields. Electrostatics is introduced as an additional external field obtained by a modified particle-mesh Ewald procedure. Molecular dynamics simulations indicate that the methodology is robust with respect to the choice of the relative dielectric constant, yielding the same correct qualitative behavior for a broad range of dielectric values. In particular, our methodology reproduces well the organization of the POPG bilayer, as well as the SDS concentration-dependent change in the morphology of the micelles from spherical to microtubular aggregates. </p>

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