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Three-body Potential For Simulating Bond Swaps In Molecular Dynamics

F. Sciortino
Published 2017 · Medicine, Physics

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Abstract.Novel soft matter materials join the resistance of a permanent mesh of strong inter-particle bonds with the self-healing and restructuring properties allowed by bond-swapping processes. Theoretical and numerical studies of the dynamics of coarse-grained models of covalent adaptable networks and vitrimers require effective algorithms for modelling the corresponding evolution of the network topology. Here I propose a simple trick for performing molecular dynamics simulations of bond-swapping network systems with particle-level description. The method is based on the addition of a computationally non-expensive three-body repulsive potential that encodes for the single-bond per particle condition and establishes a flat potential energy surface for the bond swap.Graphical abstract
This paper references
10.1103/PHYSREVLETT.111.188002
Patchy particle model for vitrimers.
F. Smallenburg (2013)
10.1038/ncomms4267
Casimir-like forces at the percolation transition.
N. Gnan (2014)
10.1126/science.1212648
Silica-Like Malleable Materials from Permanent Organic Networks
Damien Montarnal (2011)
10.1021/MZ300239F
Catalytic Control of the Vitrimer Glass Transition
Mathieu Capelot (2012)
10.1039/c6sm00707d
Curing and viscoelasticity of vitrimers.
F. Snijkers (2016)
10.1021/MA9022197
Covalent cross-linked polymer gels with reversible sol-gel transition and self-healing properties
G. Deng (2010)
10.1039/c1cs15162b
Engineering DNA-based functional materials.
Y. H. Roh (2011)
10.1021/ja303356z
Making insoluble polymer networks malleable via olefin metathesis.
Y. Lu (2012)
10.1103/PHYSREVB.49.14251
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Kresse (1994)
10.1093/nar/gkt801
On the biophysics and kinetics of toehold-mediated DNA strand displacement
N. Srinivas (2013)
10.1103/PHYSREVLETT.114.078104
Switching bonds in a DNA gel: an all-DNA vitrimer.
F. Romano (2015)
10.1021/LA048554T
Ground-state clusters for short-range attractive and long-range repulsive potentials.
S. Mossa (2004)
10.1002/anie.201104069
Self-healing of chemical gels cross-linked by diarylbibenzofuranone-based trigger-free dynamic covalent bonds at room temperature.
K. Imato (2012)
10.1073/pnas.1119991109
Predicting DNA-mediated colloidal pair interactions
B. M. Mognetti (2012)
10.1021/J100016A003
Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water
M. Tuckerman (1995)
10.1039/c2cc34863b
Dynamic covalent assembly of stimuli responsive vesicle gels.
C. B. Minkenberg (2012)
10.1103/PhysRevE.70.041401
Effect of bond lifetime on the dynamics of a short-range attractive colloidal system.
I. Saika-Voivod (2004)
10.1038/nature01406
DNA in a material world
N. Seeman (2003)
10.1103/PhysRevE.91.022107
Shear-stress relaxation and ensemble transformation of shear-stress autocorrelation functions.
J. Wittmer (2015)
10.1103/PHYSREVB.31.5262
Computer simulation of local order in condensed phases of silicon.
Stillinger (1985)
10.1038/354218A0
Effect of defects on molecular mobility in liquid water
F. Sciortino (1991)
10.1039/c3sm53096e
Designing stimulus-sensitive colloidal walkers.
Francisco J. Martinez-Veracoechea (2014)
10.1126/science.267.5206.1924
Formation of Glasses from Liquids and Biopolymers
C. Angell (1995)
10.1038/ncomms13191
Re-entrant DNA gels
F. Bomboi (2016)
10.1016/S0378-4371(98)00515-9
Strong Weak and Metastable Liquids Structural and Dynamical Aspects of the Liquid State
G. Vliegenthart (1999)
10.1103/PHYSREVE.69.051103
Slow dynamics in gelation phenomena: from chemical gels to colloidal glasses.
E. Del Gado (2004)



This paper is referenced by
10.1021/acs.macromol.9b01122
Modeling Microgels with a Controlled Structure across the Volume Phase Transition
Andrea Ninarello (2019)
10.1103/PhysRevLett.121.058003
Dynamics of Vitrimers: Defects as a Highway to Stress Relaxation.
Simone Ciarella (2018)
10.1088/1361-648X/aaa0f4
Internal structure and swelling behaviour of in silico microgel particles.
L. Rovigatti (2018)
10.1039/C9CP01766F
Dynamics and reaction kinetics of coarse-grained bulk vitrimers: a molecular dynamics study.
Jian-bo Wu (2019)
10.1101/2020.07.29.224972
Unfolding of the chromatin fiber driven by overexpression of bridging factors
Isha Malhotra (2020)
10.1021/acs.macromol.7b01600
In Silico Synthesis of Microgel Particles
N. Gnan (2017)
10.1007/12_2020_61
Rheology, Rupture, Reinforcement and Reversibility: Computational Approaches for Dynamic Network Materials
Chiara Raffaelli (2020)
10.1021/acsnano.9b10123
Combinatorial-Entropy Driven Aggregation in DNA-Grafted Nanoparticles.
F. Sciortino (2020)
10.1038/s41598-018-32642-5
Modelling realistic microgels in an explicit solvent
F. Camerin (2018)
10.1140/epje/i2018-11667-x
How to simulate patchy particles
L. Rovigatti (2018)
10.1073/pnas.1912571116
Understanding, predicting, and tuning the fragility of vitrimeric polymers
Simone Ciarella (2019)
Nanoparticle Dynamics in Polymer Solutions and Gels: A Simulation Approach
Valerio Sorichetti (2019)
10.1021/ACS.MACROMOL.7B02186
Self-Dynamics and Collective Swap-Driven Dynamics in a Particle Model for Vitrimers
L. Rovigatti (2018)
10.3390/COATINGS9020114
Swap-Driven Self-Adhesion and Healing of Vitrimers
Simone Ciarella (2019)
10.1039/C8SM02089B
Numerical modelling of non-ionic microgels: an overview
L. Rovigatti (2019)
10.1016/j.polymer.2020.122862
Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study
C. Park (2020)
10.1080/00268976.2018.1503745
Programming configurational changes in systems of functionalised polymers using reversible intramolecular linkages
B. Oyarzún (2018)
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