The Art of Molecular Dynamics Simulation
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(only showing first 100 items - show all)- Transport properties of liquid argon in krypton nanochannels: Anisotropy and non-homogeneity introduced by the solid walls
- An XFEM/level set approach to modelling surface/interface effects and to computing the size-dependent effective properties of nanocomposites
- A phenomenological and extended continuum approach for modelling non-equilibrium flows
- Collision detection for complicated polyhedra using the fast multipole method or ray crossing
- Influence of travelling surface waves on nanofluidic viscosity
- The study on interface characteristics near the metal wall by a molecular dynamics method
- Elastoplastic model of rocks with a linear structural parameter
- Local effective viscosity of gas in nano-scale channels
- On the dynamics of axonal membrane: ion channel as the basic unit of a deterministic model
- Shock propagation in the hard sphere gas in two dimensions: comparison between simulations and hydrodynamics
- Quasi-stationary distribution for the Langevin process in cylindrical domains. I: Existence, uniqueness and long-time convergence
- Transfer operators from optimal transport plans for coherent set detection
- Modern methods and software systems of molecular modeling and application of behavior algebra
- A minimalistic approach to physics-informed machine learning using neighbour lists as physics-optimized convolutions for inverse problems involving particle systems
- Tunable rheological behaviour of magnetized complex plasma
- Spectral estimation from simulations via sketching
- Effects of the long-range cohesive forces in binary particle packing dynamics
- Mathematical methods of diagonalization of quadratic forms applied to the study of stability of thermodynamic systems
- Nonlinear stability and vibration of imperfect CNTs by doublet mechanics
- A smooth dissipative particle dynamics method for nonisothermal liquid and gas flows in bounded domains
- Influence of the long-range forces in non-Gaussian random-packing dynamics
- Coarse-grained modeling with hierarchical deformable and rigid assemblages (HiDRA)
- Developing of multiscale approach to HPC-simulation of multiphase fluid flows
- Energy-momentum conserving integration schemes for molecular dynamics
- Genesis of the multiscale approach for materials with microstructure
- Atomistic modeling of metal nanocluster motion caused by gas flow impact
- On progressive blast envelope evolution of charged particles in electromagnetic fields
- Laser-induced heating of dynamic particulate depositions in additive manufacturing
- Treatment of long-range interactions arising in the Enskog-Vlasov description of dense fluids
- Quantum information in the Posner model of quantum cognition
- Molecular dynamics. With deterministic and stochastic numerical methods
- Quantification of sampling uncertainty for molecular dynamics simulation: time-dependent diffusion coefficient in simple fluids
- A semi-analytical approach to molecular dynamics
- Electrodynamic machine-learning-enhanced fault-tolerance of robotic free-form printing of complex mixtures
- SPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systems
- A comparative study on poiseuille flow of simple fluids through cylindrical and slit-like nanochannels
- A concurrent multiscale method based on the alternating Schwarz scheme for coupling atomic and continuum scales with first-order compatibility
- Derivation of microstructured continua from lattice systems via principle of virtual works: the case of masonry-like materials as micropolar, second gradient and classical continua
- A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows
- A coupled discrete element lattice Boltzmann method for the simulation of fluid-solid interaction with particles of general shapes
- A cohesive law for carbon nanotube/polymer interfaces based on the van der Waals force
- A master equation for a spatial population model with pair interactions
- Simulation of instabilities in thin nanostructures by a perturbation approach
- Complexities in modeling of heterogeneous catalytic reactions
- An improved smoothed molecular dynamics method by alternating with molecular dynamics
- A mesoscopic simulation approach for modeling intracellular reactions
- Shock propagation following an intense explosion: comparison between hydrodynamics and simulations
- Interfacing finite elements with deep neural operators for fast multiscale modeling of mechanics problems
- Bulk viscosity of dilute monatomic gases revisited
- Intelligent dissipative particle dynamics: bridging mesoscopic models from microscopic simulations via deep neural networks
- Moduli spaces and macromolecules
- Some remarks on applying homogenization theory to modeling the constitutive response of carbon nanotubes
- Stochastic theory of the classical molecular dynamics method
- Roughness effect on flow and thermal boundaries in microchannel/nanochannel flow using molecular dynamics-continuum hybrid simulation
- Coupling of nonlocal and local continuum models by the Arlequin approach
- Introduction to molecular dynamics simulation
- Computational methods to study the structure and dynamics of biomolecules and biomolecular processes. From bioinformatics to molecular quantum mechanics
- Selective damping method for the weak-Arlequin coupling of molecular dynamics and finite element method
- The atomistic-continuum hybrid taxonomy and the hybrid-hybrid approach
- Continuum shell model for buckling of single-walled carbon nanotubes with different chiral angles
- A numerical investigation of the jamming transition in traffic flow on diluted planar networks
- Flexible dissipative particle dynamics
- Computer simulations of molecules and condensed matter. From electronic structures to molecular dynamics
- Hard sphere simulation by event-driven molecular dynamics: breakthrough, numerical difficulty, and overcoming the issues
- Hybrid molecular-continuum methods: from prototypes to coupling software
- Dissipative particle dynamics (DPD): an overview and recent developments
- From Molecular Dynamics and Particle Simulations towards Constitutive Relations for Continuum Theory
- Recent developments in the molecular modeling of diffusion in nanoporous materials
- Homogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applications
- A smooth dissipative particle dynamics method for domains with arbitrary-geometry solid boundaries
- Heat flux expressions that satisfy the conservation laws in atomistic system involving multibody potentials
- Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces
- Dissipative particle dynamics simulation of multiphase fluid flow in microchannels and microchannel networks
- Scale effect on flow and thermal boundaries in micro-/nano-channel flow using molecular dynamics-continuum hybrid simulation method
- Energy nonequipartition, rheology, and microstructure in sheared bidisperse granular mixtures
- Interfacial separation between elastic solids with randomly rough surfaces: comparison between theory and numerical techniques
- Voigt and Poincaré's mechanistic-energetic approaches to linear elasticity and suggestions for multiscale modelling
- Analysis of rheological properties of fibre suspensions in a Newtonian fluid by direct fibre simulation. I: Rigid fibre suspensions
- Analysis of rheological properties of fibre suspensions in a Newtonian fluid by direct fibre simulation. II: Flexible fibre suspensions
- scientific article; zbMATH DE number 46777 (Why is no real title available?)
- Parallel hybrid particle/finite volume algorithm for transported PDF methods employing sub-time stepping
- Molecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles system
- Off-lattice pattern recognition scheme for kinetic Monte Carlo simulations
- Multiresolution representation of operators with boundary conditions on simple domains
- scientific article; zbMATH DE number 1082719 (Why is no real title available?)
- scientific article; zbMATH DE number 1959567 (Why is no real title available?)
- scientific article; zbMATH DE number 1984950 (Why is no real title available?)
- Study for the particle's scale effect on some thermophysical properties of nanofluids by a simplified molecular dynamics method
- A New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum Approach
- A multiscale MD-FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure
- Introduction to first-principle simulation of molecular systems
- Motion planning algorithms for molecular simulations: a survey
- An overview on smoothed particle hydrodynamics
- Approximating the dynamical evolution of systems of strongly interacting overdamped particles
- Molecular dynamics simulation of a two-dimensional Heisenberg fluid
- Atomistic computer simulations. A practical guide
- Simulating flow of DNA suspension using dissipative particle dynamics
- GPU-accelerated molecular dynamics simulation of solid covalent crystals
- Passing from discrete to continuum models of electrostatic energy
- Long-time convergence of an adaptive biasing force method: variance reduction by Helmholtz projection
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