Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example

2016 ◽  
Vol 225 (8-9) ◽  
pp. 1817-1841 ◽  
Author(s):  
Antonio De Nicola ◽  
Toshihiro Kawakatsu ◽  
Florian Müller-Plathe ◽  
Giuseppe Milano
Keyword(s):  
Molecular Dynamics ◽  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle ◽  
Silica Nanocomposites ◽  
Fast Relaxation

A hybrid particle–field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes

2013 ◽  
Vol 10 (4) ◽  
pp. 045007 ◽  
Author(s):  
Giuseppe Milano ◽  
Toshihiro Kawakatsu ◽  
Antonio De Nicola
Keyword(s):  
Molecular Dynamics ◽  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle

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

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>

scholarly journals Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study

2014 ◽  
Vol 595-596 ◽  
pp. 156-166 ◽  
Author(s):  
Edita Sarukhanyan ◽  
Antonio De Nicola ◽  
Danilo Roccatano ◽  
Toshihiro Kawakatsu ◽  
Giuseppe Milano
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle ◽  
Nanotube Bundles ◽  
Coarse Grained Molecular Dynamics

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

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>

Self-assembly of carbon nanotubes in polymer melts: simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics

Nanoscale ◽  
2016 ◽  
Vol 8 (34) ◽  
pp. 15538-15552 ◽  
Author(s):  
Ying Zhao ◽  
Maksym Byshkin ◽  
Yue Cong ◽  
Toshihiro Kawakatsu ◽  
Liberata Guadagno ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Self Assembly ◽  
Polymer Melts ◽  
Electrical Behaviour ◽  
Particle Field ◽  
Hybrid Particle

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

2018 ◽  
Vol 14 (9) ◽  
pp. 4928-4937 ◽  
Author(s):  
Hima Bindu Kolli ◽  
Antonio de Nicola ◽  
Sigbjørn Løland Bore ◽  
Ken Schäfer ◽  
Gregor Diezemann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aqueous Environment ◽  
Particle Field ◽  
Hybrid Particle ◽  
Dynamics Simulations

scholarly journals Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities

2020 ◽  
Vol 18 (2-3) ◽  
pp. 228-241
Author(s):  
Antonio De Nicola ◽  
Gianmarco Munaò ◽  
Nino Grizzuti ◽  
Finizia Auriemma ◽  
Claudio De Rosa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Particle Field ◽  
Hybrid Particle ◽  
Stereoregular Polymers

Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids

2011 ◽  
Vol 7 (9) ◽  
pp. 2947-2962 ◽  
Author(s):  
Antonio De Nicola ◽  
Ying Zhao ◽  
Toshihiro Kawakatsu ◽  
Danilo Roccatano ◽  
Giuseppe Milano
Keyword(s):  
Coarse Grained ◽  
Particle Field ◽  
Hybrid Particle
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