The Art of Molecular Dynamics Simulation

From MaRDI portal
Revision as of 04:44, 7 March 2024 by Import240305080351 (talk | contribs) (Created automatically from import240305080351)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)

Publication:5713306

DOI10.1017/CBO9780511816581zbMath1098.81009MaRDI QIDQ5713306

D. C. Rapaport

Publication date: 14 December 2005





Related Items (only showing first 100 items - show all)

MOLECULAR DYNAMICS SIMULATION OF A MICROVILLUS IN A CROSS FLOWThermal capillary waves relaxing on atomically thin liquid filmsAcceleration techniques for semiclassical Maxwell-Bloch systems: an application to discrete quantum dot ensemblesOn the application of non-Gaussian noise in stochastic Langevin simulationsFinite difference method in prolate spheroidal coordinates for freely suspended spheroidal particles in linear flows of viscous and viscoelastic fluidsShift/collapse on neighbor list (SC-NBL): fast evaluation of dynamic many-body potentials in molecular dynamics simulationsPB-Steric Equations: A General Model of Poisson–Boltzmann EquationsMD analysis of heat transfer of carbon nanotube flow on nanopumping process to improve the hydrodynamic and thermal performancesPCM examine of silica/decane nanostructure in the presence of copper oxide nanoparticles to improve the solar energy capacity of glass in the solar collectors via MD approachStochastic modeling of transport coefficients of liquidsMolecular dynamics in arbitrary geometries: Parallel evaluation of pair forcesSQDFT: spectral quadrature method for large-scale parallel \(\mathcal{O}(N)\) Kohn-Sham calculations at high temperatureA multilevel-skin neighbor list algorithm for molecular dynamics simulationMolecular dynamics method for numerical study of thermal performance of hexacosane PCM in a Cu-nanochannelretQSS: a novel methodology for efficient modeling and simulation of particle systems in reticulated geometriesApproximate closed-form solutions for vibration of nano-beams of local/non-local mixtureМолекулярно-динамический расчет макропараметров технических газов на примере аргона, азота, водорода и метанаTowards auto-tuning multi-site molecular dynamics simulations with autopasPrediction of nonlocal elasticity parameters using high-throughput molecular dynamics simulations and machine learningNature of self-diffusion in two-dimensional fluidsDissipative particle dynamics simulation of multiphase fluid flow in microchannels and microchannel networksStatic properties of quasi-confined hard-sphere fluidsОб одном алгоритме расчета движений молекул двухатомных газовScale effect on flow and thermal boundaries in micro-/nano-channel flow using molecular dynamics-continuum hybrid simulation methodEnergy nonequipartition, rheology, and microstructure in sheared bidisperse granular mixturesInteraction-Based Computing in PhysicsAN OVERVIEW ON SMOOTHED PARTICLE HYDRODYNAMICSApproximating the dynamical evolution of systems of strongly interacting overdamped particlesMOLECULAR DYNAMICS SIMULATION OF A TWO-DIMENSIONAL HEISENBERG FLUIDSimulating flow of DNA suspension using dissipative particle dynamicsGPU-accelerated molecular dynamics simulation of solid covalent crystalsAn effective algorithm for simulating diffusion-driven aggregationExamination of nanoflow in rectangular slitsScale dependent critical external pressure for buckling of spherical shell based on nonlocal strain gradient theoryTheoretical and numerical comparison of some sampling methods for molecular dynamicsPassing from Discrete to Continuum Models of Electrostatic EnergyLong-time convergence of an adaptive biasing force method: Variance reduction by Helmholtz projectionSymmetry-breaking bifurcations and hysteresis in compressible Taylor–Couette flow of a dense gas: a molecular dynamics studyThe duality between a non-Hermitian two-state quantum system and a massless charged particleFrom Molecular Dynamics and Particle Simulations towards Constitutive Relations for Continuum TheoryMOLECULAR DYNAMICS APPROACH TO CORRELATION CLUSTERINGDynamic properties of quasi-confined colloidal hard-sphere liquids near the glass transitionRecent developments in the molecular modeling of diffusion in nanoporous materialsHomogeneous non-equilibrium molecular dynamics simulations of viscous flow: techniques and applicationsA New Leapfrog Integrator of Rotational Motion. The Revised Angular-Momentum ApproachSystematic derivation of angular-averaged Ewald potentialCalculation of Kinetic Coefficients for Real Gases on Example of NitrogenRoughness effect on flow and thermal boundaries in microchannel/nanochannel flow using molecular dynamics-continuum hybrid simulationCoupling of nonlocal and local continuum models by the Arlequin approachTunable rheological behaviour of magnetized complex plasmaSpectral estimation from simulations via sketchingComplexities in modeling of heterogeneous catalytic reactionsQuantification of sampling uncertainty for molecular dynamics simulation: time-dependent diffusion coefficient in simple fluidsA semi-analytical approach to molecular dynamicsMechanisms in impact fragmentationAn improved smoothed molecular dynamics method by alternating with molecular dynamicsAtomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulationsHybrid molecular-continuum methods: from prototypes to coupling softwareInfluence of travelling surface waves on nanofluidic viscosityA mesoscopic simulation approach for modeling intracellular reactionsThe study on interface characteristics near the metal wall by a molecular dynamics methodDissipative particle dynamics (DPD): an overview and recent developmentsLinear algebra of reduced units and discussion of temperature parameters in scientific computationsA smooth dissipative particle dynamics method for domains with arbitrary-geometry solid boundariesHeat flux expressions that satisfy the conservation laws in atomistic system involving multibody potentialsEffects of the long-range cohesive forces in binary particle packing dynamicsElastoplastic model of rocks with a linear structural parameterInterfacial separation between elastic solids with randomly rough surfaces: comparison between theory and numerical techniquesA complexity O(1) priority queue for event driven molecular dynamics simulationsGPU accelerated molecular dynamics simulation of thermal conductivitiesShock propagation following an intense explosion: comparison between hydrodynamics and simulationsVoigt and Poincaré's mechanistic-energetic approaches to linear elasticity and suggestions for multiscale modellingLocal effective viscosity of gas in nano-scale channelsAnalysis of rheological properties of fibre suspensions in a Newtonian fluid by direct fibre simulation. I: Rigid fibre suspensionsAnalysis of rheological properties of fibre suspensions in a Newtonian fluid by direct fibre simulation. II: Flexible fibre suspensionsMathematical methods of diagonalization of quadratic forms applied to the study of stability of thermodynamic systemsFast marching method for calculating reactive trajectories for chemical reactionsElectrodynamic machine-learning-enhanced fault-tolerance of robotic free-form printing of complex mixturesSPARC: accurate and efficient finite-difference formulation and parallel implementation of density functional theory: extended systemsNonlinear stability and vibration of imperfect CNTs by doublet mechanicsMethod of molecular dynamics in mechanics of deformable solidsSelective damping method for the weak-Arlequin coupling of molecular dynamics and finite element methodThe atomistic-continuum hybrid taxonomy and the hybrid-hybrid approachInterfacing finite elements with deep neural operators for fast multiscale modeling of mechanics problemsBulk viscosity of dilute monatomic gases revisitedIntelligent dissipative particle dynamics: bridging mesoscopic models from microscopic simulations via deep neural networksParallel hybrid particle/finite volume algorithm for transported PDF methods employing sub-time steppingMolecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles systemOff-lattice pattern recognition scheme for kinetic Monte Carlo simulationsA comparative study on poiseuille flow of simple fluids through cylindrical and slit-like nanochannelsA concurrent multiscale method based on the alternating Schwarz scheme for coupling atomic and continuum scales with first-order compatibilityMultiresolution representation of operators with boundary conditions on simple domainsEnhanced molecular dynamics performance with a programmable graphics processorDerivation of microstructured continua from lattice systems via principle of virtual works: the case of masonry-like materials as micropolar, second gradient and classical continuaContinuum Shell Model for Buckling of Single-Walled Carbon Nanotubes with Different Chiral AnglesStudy for the particle's scale effect on some thermophysical properties of nanofluids by a simplified molecular dynamics methodA multiscale MD-FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedureMolecular dynamics multidimensional scalingMotion planning algorithms for molecular simulations: a surveyA finite element formulation for the doublet mechanics modeling of microstructural materials







This page was built for publication: The Art of Molecular Dynamics Simulation