Dissipative particle dynamics with reactions: Application to RDX decomposition

Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure

(2018) James P. Larentzos et al.   MOLECULAR PHYSICS

Highly scalable discrete-particle simulations with novel coarse-graining: accessing the microscale

(2018) Timothy I. Mattox et al.   MOLECULAR PHYSICS

Stable schemes for dissipative particle dynamics with conserved energy

(2017) Gabriel Stoltz   JOURNAL OF COMPUTATIONAL PHYSICS

Characteristics of energy exchange between inter- and intramolecular degrees of freedom in crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with implications for coarse-grained simulations of shock waves in polyatomic molecular crystals

(2016) Matthew P. Kroonblawd et al.   JOURNAL OF CHEMICAL PHYSICS

New parallelizable schemes for integrating the Dissipative Particle Dynamics with Energy conservation

(2016) Ahmed-Amine Homman et al.   JOURNAL OF CHEMICAL PHYSICS

A coarse-grain force field for RDX: Density dependent and energy conserving

(2016) Joshua D. Moore et al.   JOURNAL OF CHEMICAL PHYSICS

Self-assembly and co-assembly of block polyelectrolytes in aqueous solutions. Dissipative particle dynamics with explicit electrostatics

(2016) Karel Procházka et al.   MOLECULAR PHYSICS

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Mesoscale simulations of shockwave energy dissipation via chemical reactions

(2015) Edwin Antillon et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms

(2014) James P. Larentzos et al.   COMPUTER PHYSICS COMMUNICATIONS

Local density dependent potential for compressible mesoparticles

(2014) Gérôme Faure et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-scale coarse-graining of non-conservative interactions in molecular liquids

(2014) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

(2014) John K. Brennan et al.   Journal of Physical Chemistry Letters

Coarse grain model for coupled thermo-mechano-chemical processes and its application to pressure-induced endothermic chemical reactions

(2014) Edwin Antillon et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Techniques for Solving Stiff Chemical Kinetics on Graphical Processing Units

(2013) Christopher P. Stone et al.   JOURNAL OF PROPULSION AND POWER

Simulating protein unfolding under pressure with a coarse-grained model

(2012) Ramiro Perezzan et al.   JOURNAL OF CHEMICAL PHYSICS

An enhanced entangled polymer model for dissipative particle dynamics

(2012) Timothy W. Sirk et al.   JOURNAL OF CHEMICAL PHYSICS

Tilting the Balance between Canonical and Noncanonical Conformations for the H1 Hypervariable Loop of a Llama VHH through Point Mutations

(2012) Sai Pooja Mahajan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive

(2011) J. B. Maillet et al.   EPL

Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms

(2011) Martin Lísal et al.   JOURNAL OF CHEMICAL PHYSICS

Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)

(2011) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular conformational stability in cyclotrimethylene trinitramine crystals

(2011) N. Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Bottom-up coarse-graining of a simple graphene model: The blob picture

(2011) David Kauzlarić et al.   JOURNAL OF CHEMICAL PHYSICS

Improvements of the CARTE Thermochemical Code Dedicated to the Computation of Properties of Explosives

(2011) N. Desbiens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials

(2010) Sergei Izvekov et al.   JOURNAL OF CHEMICAL PHYSICS

Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

(2010) Anatoly V. Berezkin et al.   MACROMOLECULES

Velocity and stress autocorrelation decay in isothermal dissipative particle dynamics

(2010) Anuj Chaudhri et al.   PHYSICAL REVIEW E

DISSIPATIVE PARTICLE DYNAMICS IN SOFT MATTER AND POLYMERIC APPLICATIONS — A REVIEW

(2010) E. MOEENDARBARY et al.   International Journal of Applied Mechanics

Bottom-up derivation of an effective thermostat for united atoms simulations of water

(2009) Anders Eriksson et al.   JOURNAL OF CHEMICAL PHYSICS

Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers

(2009) Martin Lísal et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models

(2008) W. G. Noid et al.   JOURNAL OF CHEMICAL PHYSICS

Coarse grain modeling of spall failure in molecular crystals: role of intra-molecular degrees of freedom

(2008) Karen Lynch et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Mesoscopic model for colloidal particles, powders, and granular solids

(2008) Robert D. Groot et al.   PHYSICAL REVIEW E

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

(2007) Christoph Junghans et al.   Soft Matter