Effect of van der Waals Interaction Strength and Nanocluster Size on the Dynamical and Mechanical Properties of 1,4-cis-polybutadiene Melts

2012 ◽  
Vol 1424 ◽  
Author(s):  
Canan Atilgan ◽  
Ibrahim Inanc ◽  
Ali Rana Atilgan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Residence Time ◽  
Van Der Waals ◽  
Interaction Strength ◽  
Polymeric Materials ◽  
Van Der Waals Interactions ◽  
Increasing Trend ◽  
Dynamics Simulations

ABSTRACTUsing molecular dynamics simulations, we have investigated the effect of embedding nanoclusters of radius 3-7 Å on the dynamical and mechanical properties of 1,4-cispolybutadiene melts. To see the effect of polymer-nanocluster interaction strength on the bulk modulus, the van der Waals interactions (vdW) between the polymer chain and nanocluster have been varied from weak to very stong while keeping polymer-polymer and nanoclusternanocluster interactions constant. The modulus depends on the interaction strength, but not on nanocluster size. Residence time of chains on the surface of the nanocluster (τr) has an increasing trend that reaches to a plateau as the vdW strength is increased. τr also doubles from 100 ps to 200 ps as the nanocluster size is increased from 3 to 7 Å. Our findings give clues on how the properties of polymeric materials may be controlled by nanoparticles of different chemistry and size.

van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads

2015 ◽  
Vol 36 (9) ◽  
pp. 612-621 ◽  
Author(s):  
Topi Karilainen ◽  
Oana Cramariuc ◽  
Mikael Kuisma ◽  
Kirsi Tappura ◽  
Terttu I. Hukka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Dynamics Simulations

Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets

2003 ◽  
Vol 68 (12) ◽  
pp. 2283-2291 ◽  
Author(s):  
Pavel Jungwirth ◽  
Victoria Buch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Effects ◽  
Relative Velocity ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Van Der Waals Attraction ◽  
Dynamics Simulations ◽  
Precipitation Modeling

Collisions of aqueous salt nanodroplets at zero initial relative velocity are investigated by means of molecular dynamics simulations. The character of the van der Waals interactions, which bring the droplets together and cause coalescence, is described in detail, and the parameters of the droplet-droplet potential are extracted from the collisional trajectories. Concentration and size effects, together with implications for cloud and precipitation modeling are discussed.

Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites

2021 ◽  
Vol 23 (4) ◽  
pp. 3135-3143
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
David Dell'Angelo ◽  
Farnaz A. Shakib
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Layered Architecture ◽  
Open Metal Sites ◽  
Dynamics Simulations

Periodic quantum mechanical calculations combined with classical molecular dynamics simulations are employed to probe stability of layered architecture of 2D MOFs and show how stability and conductivity are affected by the nature of organic linkers.

EFFECTS OF STOICHIOMETRY ON PROPERTIES OF DGEBF/DETDA EPOXY USING MOLECULAR DYNAMICS

2021 ◽  
Author(s):  
SAGAR PATIL ◽  
MICHAEL OLAYA ◽  
PRATHAMESH DESHPANDE ◽  
MARIANNA MAIARÙ ◽  
GREGORY ODEGARD
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Bulk Modulus ◽  
Mass Density ◽  
Strong Dependence ◽  
Crosslinking Density ◽  
Mechanical Deformation ◽  
Epoxy System ◽  
Reactive Interface

This article details the molecular modeling of full and off-stoichiometry models of the DGEBF/DETDA epoxy system using Molecular Dynamics to predict the mechanical properties as a function of the crosslinking density. The Reactive Interface Force Field (IFF-R) is implemented in this work to simulate mechanical deformation. The “fix bond/react” command in LAMMPS is used to simulate crosslinking between epoxy monomers. The results show that the predicted mass density, volumetric shrinkage, and bulk modulus have a strong dependence on the stoichiometry of the epoxy.

scholarly journals Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

2013 ◽  
Vol 4 ◽  
pp. 429-440 ◽  
Author(s):  
Hlengisizwe Ndlovu ◽  
Alison E Ashcroft ◽  
Sheena E Radford ◽  
Sarah A Harris
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amyloid Fibrils ◽  
Amyloid Fibril ◽  
Steered Molecular Dynamics ◽  
Mechanical Failure ◽  
Structural Defects ◽  
Dynamics Simulations

We examine how the different steric packing arrangements found in amyloid fibril polymorphs can modulate their mechanical properties using steered molecular dynamics simulations. Our calculations demonstrate that for fibrils containing structural defects, their ability to resist force in a particular direction can be dominated by both the number and molecular details of the defects that are present. The simulations thereby suggest a hierarchy of factors that govern the mechanical resilience of fibrils, and illustrate the general principles that must be considered when quantifying the mechanical properties of amyloid fibres containing defects.

Sign in / Sign up

Export Citation Format

Share Document