A Review of Multiscale Computational Methods in Polymeric Materials
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
A Review of Multiscale Computational Methods in Polymeric Materials
Authors
Keywords
-
Journal
Polymers
Volume 9, Issue 12, Pages 16
Publisher
MDPI AG
Online
2017-01-10
DOI
10.3390/polym9010016
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 3D multiscale modeling to predict the elastic modulus of polymer/nanoclay composites considering realistic interphase property
- (2016) Mahdi Heydari-Meybodi et al. COMPOSITE INTERFACES
- Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer
- (2016) Bonsung Koo et al. COMPOSITES PART B-ENGINEERING
- Parametrizing coarse grained models for molecular systems at equilibrium
- (2016) E. Kalligiannaki et al. European Physical Journal-Special Topics
- Fluids density functional theory and initializing molecular dynamics simulations of block copolymers
- (2016) Jonathan R. Brown et al. JOURNAL OF CHEMICAL PHYSICS
- Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics
- (2016) Nikolai D. Petsev et al. JOURNAL OF CHEMICAL PHYSICS
- Bayesian calibration of coarse-grained forces: Efficiently addressing transferability
- (2016) Paul N. Patrone et al. JOURNAL OF CHEMICAL PHYSICS
- Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains
- (2016) Yelena R. Sliozberg et al. JOURNAL OF CHEMICAL PHYSICS
- Hydrodynamics in adaptive resolution particle simulations: Multiparticle collision dynamics
- (2016) Uliana Alekseeva et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Path-space variational inference for non-equilibrium coarse-grained systems
- (2016) Vagelis Harmandaris et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Parametrization of Chain Molecules in Dissipative Particle Dynamics
- (2016) Ming-Tsung Lee et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Research on torsional friction behavior and fluid load support of PVA/HA composite hydrogel
- (2016) Kai Chen et al. Journal of the Mechanical Behavior of Biomedical Materials
- Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations
- (2016) Ali Gooneie et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Phase Morphologies of Binary Polymer Blends Predicted by Systematically Coarse-Grained Models
- (2016) Chaofu Wu MACROMOLECULAR THEORY AND SIMULATIONS
- Dissipative Particle Dynamics Models of Orientation of Weakly-Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models
- (2016) Ali Gooneie et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Permeation control in hydrogel-layered patterned PET membranes with defined switchable pore geometry – Experiments and numerical simulation
- (2016) Adrian Ehrenhofer et al. SENSORS AND ACTUATORS B-CHEMICAL
- Atomistic/Continuum Blending with Ghost Force Correction
- (2016) Christoph Ortner et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Effects of an implant on temperature distribution in tissue during ultrasound diathermy
- (2016) Ming-Kuan Sun et al. ULTRASONICS SONOCHEMISTRY
- A Phase Field Technique for Modeling and Predicting Flow Induced Crystallization Morphology of Semi-Crystalline Polymers
- (2016) Xiaodong Wang et al. Polymers
- Atomistic Modelling of Confined Polypropylene Chains between Ferric Oxide Substrates at Melt Temperature
- (2016) Ali Gooneie et al. Polymers
- Influences of clay and manufacturing on fire resistance of organoclay/thermoset nanocomposites
- (2015) Quynh T. Nguyen et al. COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING
- Flammability, thermal and physical-mechanical properties of cationic polymer/montmorillonite composite on cotton fabric
- (2015) Dangge Gao et al. COMPOSITES PART B-ENGINEERING
- Co-continuous polymer systems: A numerical investigation
- (2015) D. Carolan et al. COMPUTATIONAL MATERIALS SCIENCE
- Advancements in multi scale modeling: Adaptive resolution simulations and related issues
- (2015) Marina G. Guenza European Physical Journal-Special Topics
- Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
- (2015) K. Kreis et al. European Physical Journal-Special Topics
- Adaptive resolution simulation in equilibrium and beyond
- (2015) H. Wang et al. European Physical Journal-Special Topics
- Study of blood flow in several benchmark micro-channels using a two-fluid approach
- (2015) Wei-Tao Wu et al. INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
- Finite Element Modelling of Cure-dependent Mechanical Properties by Model-free Kinetic Analysis Using a Cohesive Zone Approach
- (2015) M. Schiel et al. JOURNAL OF ADHESION
- Fatigue Debonding Three-dimensional Simulation with Cohesive Zone
- (2015) A. Pirondi et al. JOURNAL OF ADHESION
- Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations
- (2015) Panagiotis G. Mermigkis et al. JOURNAL OF CHEMICAL PHYSICS
- A molecular dynamics investigation of the planar elongational rheology of chemically identical dendrimer-linear polymer blends
- (2015) Elnaz Hajizadeh et al. JOURNAL OF CHEMICAL PHYSICS
- Kinetic Monte Carlo simulations of surface reactions on supported nanoparticles: A novel approach and computer code
- (2015) Lothar Kunz et al. JOURNAL OF CHEMICAL PHYSICS
- Adaptive Resolution Simulation of a DNA Molecule in Salt Solution
- (2015) Julija Zavadlav et al. Journal of Chemical Theory and Computation
- A multiple time stepping algorithm for efficient multiscale modeling of platelets flowing in blood plasma
- (2015) Peng Zhang et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Toward large scale parallel computer simulation of viscoelastic fluid flow: A study of benchmark flow problems
- (2015) Wen-Jing Yang et al. JOURNAL OF NON-NEWTONIAN FLUID MECHANICS
- Fibril Crystal Growth in Diblock Copolymer Solutions Studied by Dynamic Monte Carlo Simulations
- (2015) Rongfang Shu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Orientation of Anisometric Layered Silicate Particles in Uncompatibilized and Compatibilized Polymer Melts Under Shear Flow: A Dissipative Particle Dynamics Study
- (2015) Ali Gooneie et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Monte Carlo Simulation for the Morphology and Kinetics of Spherulites and Shish-Kebabs in Isothermal Polymer Crystallization
- (2015) Chunlei Ruan et al. MATHEMATICAL PROBLEMS IN ENGINEERING
- Dynamic Monte Carlo simulation of non-equilibrium Brownian diffusion of single-chain macromolecules
- (2015) Juan Li et al. MOLECULAR SIMULATION
- Analysis of Transition State Theory Rates upon Spatial Coarse-Graining
- (2015) Andrew Binder et al. MULTISCALE MODELING & SIMULATION
- Molecular dynamics in a grand ensemble: Bergmann–Lebowitz model and adaptive resolution simulation
- (2015) Animesh Agarwal et al. NEW JOURNAL OF PHYSICS
- Kinetic Monte Carlo simulation of the photodegradation process of polyester-urethane coatings
- (2015) Koen N. S. Adema et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Polyethylene-based nanocomposites containing organoclay: A new approach to enhance gas barrier via multilayer coextrusion and interdiffusion
- (2015) Jeremy J. Decker et al. POLYMER
- Effect of selective localization of carbon nanotubes in PA6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 1: Droplet deformation under simple shear flows
- (2015) A. Gooneie et al. POLYMER ENGINEERING AND SCIENCE
- Effect of selective localization of carbon nanotubes in pa6 dispersed phase of PP/PA6 blends on the morphology evolution with time, part 2: Relaxation of deformed droplets after cessation of flow
- (2015) A. Gooneie et al. POLYMER ENGINEERING AND SCIENCE
- Polymer nanocomposites from modified clays: Recent advances and challenges
- (2015) Moumita Kotal et al. PROGRESS IN POLYMER SCIENCE
- Structural and Dynamical Properties of Polyethylene/Graphene Nanocomposites through Molecular Dynamics Simulations
- (2015) Anastassia Rissanou et al. Polymers
- A New Method to Simulate Free Surface Flows for Viscoelastic Fluid
- (2015) Yu Cao et al. Advances in Materials Science and Engineering
- Chemically Specific Multiscale Modeling of Clay-Polymer Nanocomposites Reveals Intercalation Dynamics, Tactoid Self-Assembly and Emergent Materials Properties
- (2014) James L. Suter et al. ADVANCED MATERIALS
- Molecular dynamics simulation on the effect of the distance between SWCNTs for short polymers diffusion among single wall carbon nanotubes
- (2014) Xin-ting Zhao et al. COMPUTATIONAL MATERIALS SCIENCE
- Stabilized stress–velocity–pressure finite element formulations of the Navier–Stokes problem for fluids with non-linear viscosity
- (2014) Ernesto Castillo et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Variational multi-scale stabilized formulations for the stationary three-field incompressible viscoelastic flow problem
- (2014) Ernesto Castillo et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Computer Simulations of Soft Matter: Linking the Scales
- (2014) Raffaello Potestio et al. Entropy
- Self-replenishing ability of cross-linked low surface energy polymer films investigated by a complementary experimental-simulation approach
- (2014) A. C. C. Esteves et al. JOURNAL OF CHEMICAL PHYSICS
- Brownian dynamics without Green's functions
- (2014) Steven Delong et al. JOURNAL OF CHEMICAL PHYSICS
- Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s
- (2014) Chaofu Wu JOURNAL OF MOLECULAR MODELING
- Numerical simulation of electrohydrodynamic flows of Newtonian and viscoelastic droplets
- (2014) N.C. Lima et al. JOURNAL OF NON-NEWTONIAN FLUID MECHANICS
- Investigation of Coarse-Grained Mappings via an Iterative Generalized Yvon–Born–Green Method
- (2014) Joseph F. Rudzinski et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Using Soft Potentials for the Simulation of Block Copolymer Morphologies
- (2014) Amanda J. Parker et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Effect of Molecular Chain Architecture on Dynamics of Polymer Thin Films Measured by the Ac-Chip Calorimeter
- (2014) Jiao Chen et al. MACROMOLECULES
- Order and Phase Behavior of Thin Film of Diblock Copolymer-Selective Nanoparticle Mixtures: A Molecular Dynamics Simulation Study
- (2014) Lenin S. Shagolsem et al. MACROMOLECULES
- A simulation approach to study photo-degradation processes of polymeric coatings
- (2014) Hesam Makki et al. POLYMER DEGRADATION AND STABILITY
- Monte Carlo Simulation of Thin Film Polymer Melts
- (2014) A. Galuschko et al. SOFT MATERIALS
- Simulation-Experimental Approach to Investigate the Role of Interfaces in Self-Replenishing Composite Coatings
- (2014) Kateryna Lyakhova et al. Advanced Materials Interfaces
- Multiscale modeling of blood flow: from single cells to blood rheology
- (2013) Dmitry A. Fedosov et al. Biomechanics and Modeling in Mechanobiology
- Predicting mechanical response of crosslinked epoxy using ReaxFF
- (2013) Gregory M. Odegard et al. CHEMICAL PHYSICS LETTERS
- On the Effect of Ghost Force in the Quasicontinuum Method: Dynamic Problems in One Dimension
- (2013) Xiantao Li et al. Communications in Computational Physics
- Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems
- (2013) Maurizio Fermeglia et al. COMPOSITE INTERFACES
- A generalized method for parameterization of dissipative particle dynamics for variable bead volumes
- (2013) G. Kacar et al. EPL
- Comparison of Concurrent Multiscale Methods in the Application of Fracture in Nickel
- (2013) Vincent Iacobellis et al. JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME
- Coarse-grained simulations of moderately entangled star polyethylene melts
- (2013) L. Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Driven translocation of a semi-flexible chain through a nanopore: A Brownian dynamics simulation study in two dimensions
- (2013) Ramesh Adhikari et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical reconstruction of realistic dynamics of highly coarse-grained cis-1,4-polybutadiene melts
- (2013) I. Y. Lyubimov et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Coarse-grained models for biomolecular systems
- (2013) W. G. Noid JOURNAL OF CHEMICAL PHYSICS
- Structure of a Thermoset Polymer near an Alumina Substrate as Studied by Dissipative Particle Dynamics
- (2013) Gokhan Kacar et al. Journal of Physical Chemistry C
- Brownian Dynamics Simulation of Peeling a Strongly-Adsorbed Polymer Molecule from a Frictionless Substrate
- (2013) Sara Iliafar et al. LANGMUIR
- Exploring the Folding Pattern of a Polymer Chain in a Single Crystal by Combining Single-Molecule Force Spectroscopy and Steered Molecular Dynamics Simulations
- (2013) Yu Song et al. LANGMUIR
- Coil–Globule–Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir
- (2013) Debashish Mukherji et al. MACROMOLECULES
- Molecular Dynamics Study of Carbon Dioxide Sorption and Plasticization at the Interface of a Glassy Polymer Membrane
- (2013) Sylvie Neyertz et al. MACROMOLECULES
- Surface Segregation of Low Surface Energy Polymeric Dangling Chains in a Cross-Linked Polymer Network Investigated by a Combined Experimental–Simulation Approach
- (2013) A. C. C. Esteves et al. MACROMOLECULES
- Hierarchical Multiscale Modeling of Polymer–Solid Interfaces: Atomistic to Coarse-Grained Description and Structural and Conformational Properties of Polystyrene–Gold Systems
- (2013) Karen Johnston et al. MACROMOLECULES
- Self-assembly of two-patch particles in solution: a Brownian dynamics simulation study
- (2013) Yang Li et al. MOLECULAR SIMULATION
- Dynamic Heterogeneity in Fully Miscible Blends of Polystyrene with Oligostyrene
- (2013) Vagelis A. Harmandaris et al. PHYSICAL REVIEW LETTERS
- Hamiltonian Adaptive Resolution Simulation for Molecular Liquids
- (2013) Raffaello Potestio et al. PHYSICAL REVIEW LETTERS
- Monte Carlo Adaptive Resolution Simulation of Multicomponent Molecular Liquids
- (2013) Raffaello Potestio et al. PHYSICAL REVIEW LETTERS
- Intercalation strategies in clay/polymer hybrids
- (2013) Chih-Wei Chiu et al. PROGRESS IN POLYMER SCIENCE
- Mesoscopic simulations for the molecular and network structure of a thermoset polymer
- (2013) Gokhan Kacar et al. Soft Matter
- Hierarchical simulations of hybrid polymer–solid materials
- (2013) Karen Johnston et al. Soft Matter
- Theory and simulation studies of effective interactions, phase behavior and morphology in polymer nanocomposites
- (2013) Venkat Ganesan et al. Soft Matter
- Grand-Canonical-like Molecular-Dynamics Simulations by Using an Adaptive-Resolution Technique
- (2013) Han Wang et al. Physical Review X
- Challenges in Multiscale Modeling of Polymer Dynamics
- (2013) Ying Li et al. Polymers
- Enhancement of Thermal Energy Transport Across Graphene/Graphite and Polymer Interfaces: A Molecular Dynamics Study
- (2012) Tengfei Luo et al. ADVANCED FUNCTIONAL MATERIALS
- How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene
- (2012) Hossein Ali Karimi-Varzaneh et al. CHEMPHYSCHEM
- Glass Formation ofn-Butanol: Coarse-grained Molecular Dynamics Simulations Using Gay-Berne Potential Model
- (2012) Gui-long Xie et al. CHINESE JOURNAL OF CHEMICAL PHYSICS
- Phase-Field Models for Multi-Component Fluid Flows
- (2012) Junseok Kim Communications in Computational Physics
- Molecular dynamics simulation study of proton diffusion in polymer electrolyte membranes based on sulfonated poly (ether ether ketone)
- (2012) Ghasem Bahlakeh et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Polymers as compressible soft spheres
- (2012) Giuseppe D'Adamo et al. JOURNAL OF CHEMICAL PHYSICS
- Coarse-grained Brownian dynamics simulations of protein translocation through nanopores
- (2012) Po-Hsien Lee et al. JOURNAL OF CHEMICAL PHYSICS
- A highly coarse-grained model to simulate entangled polymer melts
- (2012) You-Liang Zhu et al. JOURNAL OF CHEMICAL PHYSICS
- A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties
- (2012) Chia-Chun Fu et al. JOURNAL OF CHEMICAL PHYSICS
- An immersed boundary method for Brownian dynamics simulation of polymers in complex geometries: Application to DNA flowing through a nanoslit with embedded nanopits
- (2012) Yu Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Quantum locality and equilibrium properties in low-temperature parahydrogen: A multiscale simulation study
- (2012) R. Potestio et al. JOURNAL OF CHEMICAL PHYSICS
- Detailed atomistic Monte Carlo simulations of a polymer melt on a solid surface and around a nanoparticle
- (2012) Yogendra Narayan Pandey 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
- Chemically transferable coarse-grained potentials from conditional reversible work calculations
- (2012) E. Brini et al. JOURNAL OF CHEMICAL PHYSICS
- Krylov subspace methods for computing hydrodynamic interactions in Brownian dynamics simulations
- (2012) Tadashi Ando et al. JOURNAL OF CHEMICAL PHYSICS
- Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach
- (2012) Debashish Mukherji et al. Journal of Chemical Theory and Computation
- Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation
- (2012) Debashish Mukherji et al. Journal of Chemical Theory and Computation
- Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions
- (2012) Pritam Ganguly et al. Journal of Chemical Theory and Computation
- Structure Formation of Toluene around C60: Implementation of the Adaptive Resolution Scheme (AdResS) into GROMACS
- (2012) Sebastian Fritsch et al. Journal of Chemical Theory and Computation
- Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions
- (2012) Biswaroop Mukherjee et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ab Initio Calculation of the IR Spectrum of PTFE: Helical Symmetry and Defects
- (2012) Claudio Quarti et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Brownian Dynamics Simulations of Colloidal Suspensions Containing Polymers as Precursors of Composite Electrodes for Lithium Batteries
- (2012) Manuella Cerbelaud et al. LANGMUIR
- A New Coarse Grained Particle-To-Mesh Scheme for Modeling Soft Matter
- (2012) Guojie Zhang et al. MACROMOLECULAR CHEMISTRY AND PHYSICS
- Coarse-Grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion
- (2012) Beste Bayramoglu et al. MACROMOLECULES
- A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions
- (2012) Chunli Li et al. MACROMOLECULES
- Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts
- (2012) J. McCarty et al. MACROMOLECULES
- Brownian dynamics simulation study on the self-assembly of incompatible star-like block copolymers in dilute solution
- (2012) Bin Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions
- (2012) Aashish Jain et al. PHYSICAL REVIEW E
- Brownian dynamics and dynamic Monte Carlo simulations of isotropic and liquid crystal phases of anisotropic colloidal particles: A comparative study
- (2012) Alessandro Patti et al. PHYSICAL REVIEW E
- Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids
- (2012) A. J. Clark et al. PHYSICAL REVIEW LETTERS
- Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
- (2012) S. Fritsch et al. PHYSICAL REVIEW LETTERS
- Multiscale modeling of particle in suspension with smoothed dissipative particle dynamics
- (2012) Xin Bian et al. PHYSICS OF FLUIDS
- A predictive multiscale computational framework for viscoelastic properties of linear polymers
- (2012) Ying Li et al. POLYMER
- Investigation of the influence of processing conditions on the thermal, rheological and mechanical behavior of polypropylene nanocomposites
- (2012) H. Mattausch et al. POLYMER ENGINEERING AND SCIENCE
- Thermodynamic formulation of flowing soft matter with transient forces
- (2012) Thierry Savin et al. RHEOLOGICA ACTA
- Coarse-graining strategies in polymer solutions
- (2012) Giuseppe D'Adamo et al. Soft Matter
- Quantitative mesoscale modeling of the oscillatory and transient shear rheology and the extensional rheology of pressure sensitive adhesives
- (2012) J. T. Padding et al. Soft Matter
- Systematic coarse-graining methods for soft matter simulations – a review
- (2012) Emiliano Brini et al. Soft Matter
- MULTISCALE MODELING FOR AMORPHOUS MATERIALS — MAPPING ATOMISTIC DISPLACEMENTS TO MACROSCOPIC DEFORMATION
- (2012) ZHOU CHENG SU et al. International Journal of Applied Mechanics
- Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
- (2011) Shina C.L. Kamerlin et al. Annual Review of Physical Chemistry
- Numerical simulation of viscoelastic two-phase flows using openFOAM®
- (2011) Florian Habla et al. CHEMICAL ENGINEERING SCIENCE
- Simulation of Morphologies and Mechanical Properties of A/B Polymer Blend Film
- (2011) Xuezhe ZHAO et al. CHINESE JOURNAL OF CHEMICAL ENGINEERING
- Numerical simulation of three-dimensional viscoelastic planar contraction flow using the software OpenFOAM
- (2011) Lori Holmes et al. COMPUTERS & CHEMICAL ENGINEERING
- Transient forces and non-equilibrium states in sheared polymer networks
- (2011) J. Sprakel et al. EPL
- Structural solution using molecular dynamics: Fundamentals and a case study of epoxy-silica interface
- (2011) Oral Büyüköztürk et al. INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
- Novel approaches to multiscale modelling in materials science
- (2011) J A Elliott INTERNATIONAL MATERIALS REVIEWS
- Bottom-up coarse-graining of a simple graphene model: The blob picture
- (2011) David Kauzlarić et al. JOURNAL OF CHEMICAL PHYSICS
- Linear and non-linear dynamics of entangled linear polymer melts by modified tunable coarse-grained level Dissipative Particle Dynamics
- (2011) Mikio Yamanoi et al. JOURNAL OF CHEMICAL PHYSICS
- Coarse-graining errors and numerical optimization using a relative entropy framework
- (2011) Aviel Chaimovich et al. JOURNAL OF CHEMICAL PHYSICS
- Conformation and diffusion behavior of ring polymers in solution: A comparison between molecular dynamics, multiparticle collision dynamics, and lattice Boltzmann simulations
- (2011) Govind A. Hegde et al. JOURNAL OF CHEMICAL PHYSICS
- Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions
- (2011) Jia-Wei Shen et al. Journal of Chemical Theory and Computation
- Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations
- (2011) G. Milano et al. Journal of Physical Chemistry C
- Micromechanical models of young's modulus of NR/organoclay nanocomposites
- (2011) David J. Lowe et al. JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS
- Characterization of Polymer-Silica Nanocomposite Particles with Core–Shell Morphologies using Monte Carlo Simulations and Small Angle X-ray Scattering
- (2011) Jennifer A. Balmer et al. LANGMUIR
- A Simple Reverse Mapping Procedure for Coarse-Grained Polymer Models with Rigid Side Groups
- (2011) Azadeh Ghanbari et al. MACROMOLECULES
- Morphologies of Linear Triblock Copolymers from Monte Carlo Simulations
- (2011) Umang Nagpal et al. MACROMOLECULES
- A Multiscale Modeling Protocol To Generate Realistic Polymer Surfaces
- (2011) Jan-Willem Handgraaf et al. MACROMOLECULES
- Coarse-Grained Computer Simulation of Nanoconfined Polyamide-6,6
- (2011) Hossein Eslami et al. MACROMOLECULES
- Conditional reversible work method for molecular coarse graining applications
- (2011) Emiliano Brini et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
- (2011) Andrzej J. Rzepiela et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
- (2011) A. B. Poma et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multiscale modeling of soft matter: scaling of dynamics
- (2011) Dominik Fritz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principle approach to rescale the dynamics of simulated coarse-grained macromolecular liquids
- (2011) I. Lyubimov et al. PHYSICAL REVIEW E
- Orientational ordering transitions of semiflexible polymers in thin films: A Monte Carlo simulation
- (2011) V. A. Ivanov et al. PHYSICAL REVIEW E
- Comment on “Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids”
- (2011) M. Praprotnik et al. PHYSICAL REVIEW LETTERS
- Mesoscale modeling of the rheology of pressure sensitive adhesives through inclusion of transient forces
- (2011) J. T. Padding et al. Soft Matter
- Modelling proteins: Conformational sampling and reconstruction of folding kinetics
- (2010) Konstantin Klenin et al. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS
- Viscoelastic fluid analysis in internal and in free surface flows using the software OpenFOAM
- (2010) J.L. Favero et al. COMPUTERS & CHEMICAL ENGINEERING
- Melting of polymer single crystals studied by dynamic Monte Carlo simulations
- (2010) Y. Ren et al. EUROPEAN PHYSICAL JOURNAL E
- Dissipative Particle Dynamics and Flory−Huggins Theories for Predicting the Rheological Behavior of Ultrahigh Molecular Weight Polyethylene Blends
- (2010) Jing-Gang Gai et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Systematic Coarse Graining of 4-Cyano-4′-pentylbiphenyl
- (2010) Grigorios Megariotis et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials
- (2010) Sergei Izvekov et al. JOURNAL OF CHEMICAL PHYSICS
- Analytical rescaling of polymer dynamics from mesoscale simulations
- (2010) I. Y. Lyubimov et al. JOURNAL OF CHEMICAL PHYSICS
- Chain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics
- (2010) R. Pérez-Aparicio et al. JOURNAL OF CHEMICAL PHYSICS
- Reference state for the generalized Yvon–Born–Green theory: Application for coarse-grained model of hydrophobic hydration
- (2010) J. W. Mullinax et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular dynamics simulations of the chain dynamics in monodisperse oligomer melts and of the oligomer tracer diffusion in an entangled polymer matrix
- (2010) M. Durand et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: On the locality of Hydrogen bond networks at hydrophobic interfaces
- (2010) Bradley P. Lambeth et al. JOURNAL OF CHEMICAL PHYSICS
- Monte Carlo simulations of the solid-liquid transition in hard spheres and colloid-polymer mixtures
- (2010) T. Zykova-Timan et al. JOURNAL OF CHEMICAL PHYSICS
- Coupling different levels of resolution in molecular simulations
- (2010) Simón Poblete et al. JOURNAL OF CHEMICAL PHYSICS
- Multiscale modeling of binary polymer mixtures: Scale bridging in the athermal and thermal regime
- (2010) J. McCarty et al. JOURNAL OF CHEMICAL PHYSICS
- Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water
- (2010) Alessandra Villa et al. Journal of Chemical Theory and Computation
- Brownian dynamics simulation of the crystallization dynamics of charged colloidal particles
- (2010) Lingyun Gu et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Sodium montmorillonite silylation: Unexpected effect of the aminosilane chain length
- (2010) Filomena Piscitelli et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Accurate particle size distribution determination by nanoparticle tracking analysis based on 2-D Brownian dynamics simulation
- (2010) H. Saveyn et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- A molecular simulation approach to the prediction of the morphology of self-assembled nanoparticles in diblock copolymers
- (2010) Paola Posocco et al. JOURNAL OF MATERIALS CHEMISTRY
- Viscoelastic flow analysis using the software OpenFOAM and differential constitutive equations
- (2010) J.L. Favero et al. JOURNAL OF NON-NEWTONIAN FLUID MECHANICS
- Brownian Dynamics Study of Gel-Forming Colloidal Particles
- (2010) P. H. S. Santos et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Effective Soft-Core Potentials and Mesoscopic Simulations of Binary Polymer Mixtures
- (2010) J. McCarty et al. MACROMOLECULES
- A Trajectory-Extending Kinetic Monte Carlo (TEKMC) Method for Estimating Penetrant Diffusion Coefficients in Molecular Dynamics Simulations of Glassy Polymers
- (2010) S. Neyertz et al. MACROMOLECULES
- Molecular Dynamics of Reversible and Irreversible Melting in Chain-Folded Crystals of Short Polyethylene-like Polymer
- (2010) Takashi Yamamoto MACROMOLECULES
- Temperature and Pressure Dependence of Polystyrene Dynamics through Molecular Dynamics Simulations and Experiments
- (2010) Vagelis A. Harmandaris et al. MACROMOLECULES
- Relative entropy as a universal metric for multiscale errors
- (2010) Aviel Chaimovich et al. PHYSICAL REVIEW E
- Adaptive Multiscale Molecular Dynamics of Macromolecular Fluids
- (2010) Steven O. Nielsen et al. PHYSICAL REVIEW LETTERS
- Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
- (2010) A. B. Poma et al. PHYSICAL REVIEW LETTERS
- Effect of chain stiffness on the morphology of polyelectrolyte complexes. A Monte Carlo simulation study
- (2010) C.F. Narambuena et al. POLYMER
- Structure–property relationships in polyamide 12/halloysite nanotube nanocomposites
- (2010) B. Lecouvet et al. POLYMER DEGRADATION AND STABILITY
- Chemically accurate coarse graining of double-stranded DNA
- (2010) A. Savelyev et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Fluctuating soft-sphere approach to coarse-graining of polymer models
- (2010) Thomas Vettorel et al. Soft Matter
- Multiscale Coarse-Graining of the Protein Energy Landscape
- (2010) Ronald D. Hills et al. PLoS Computational Biology
- Lattice-Boltzmann Method for Complex Flows
- (2009) Cyrus K. Aidun et al. Annual Review of Fluid Mechanics
- Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA
- (2009) Alexey Savelyev et al. BIOPHYSICAL JOURNAL
- A Complete Multiscale Modelling Approach for Polymer-Clay Nanocomposites
- (2009) Giulio Scocchi et al. CHEMISTRY-A EUROPEAN JOURNAL
- A general model for the permeability of fibrous porous media based on fluid flow simulations using the lattice Boltzmann method
- (2009) Aydin Nabovati et al. COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING
- Multiscale molecular modeling in nanostructured material design and process system engineering
- (2009) Maurizio Fermeglia et al. COMPUTERS & CHEMICAL ENGINEERING
- Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts
- (2009) Paola Carbone et al. FARADAY DISCUSSIONS
- A Review of Computational Methods in Materials Science: Examples from Shock-Wave and Polymer Physics
- (2009) Martin Steinhauser et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Calculation of long time classical trajectories: Algorithmic treatment and applications for molecular systems
- (2009) Hartmut Schwetlick et al. JOURNAL OF CHEMICAL PHYSICS
- Pairwise energies for polypeptide coarse-grained models derived from atomic force fields
- (2009) Marcos R. Betancourt et al. JOURNAL OF CHEMICAL PHYSICS
- Shear and extensional deformation of droplets containing polymers and nanoparticles
- (2009) O. Berk Usta et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic coarse graining from structure using internal states: Application to phospholipid/cholesterol bilayer
- (2009) Teemu Murtola et al. JOURNAL OF CHEMICAL PHYSICS
- Consistent scaling of thermal fluctuations in smoothed dissipative particle dynamics
- (2009) Adolfo Vázquez-Quesada et al. JOURNAL OF CHEMICAL PHYSICS
- Extended ensemble approach for deriving transferable coarse-grained potentials
- (2009) J. W. Mullinax et al. JOURNAL OF CHEMICAL PHYSICS
- Versatile Object-Oriented Toolkit for Coarse-Graining Applications
- (2009) Victor Rühle et al. Journal of Chemical Theory and Computation
- CHARMM: The biomolecular simulation program
- (2009) B. R. Brooks et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Divergence-free reconstruction of magnetic fields and WENO schemes for magnetohydrodynamics
- (2009) Dinshaw S. Balsara JOURNAL OF COMPUTATIONAL PHYSICS
- Surface morphology evolution during sputter deposition of thin films – lattice Monte Carlo simulations
- (2009) Luis A. Zepeda-Ruiz et al. JOURNAL OF CRYSTAL GROWTH
- Multiscale Modeling of Coarse-Grained Macromolecular Liquids
- (2009) J. McCarty et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl
- (2009) Alexey Savelyev et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Transition path sampling and forward flux sampling. Applications to biological systems
- (2009) Fernando A Escobedo et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Multiscale computations for carbon nanotubes based on a hybrid QM/QC (quantum mechanical and quasicontinuum) approach
- (2009) Jong Youn Park et al. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
- Rheology, Microstructure and Migration in Brownian Colloidal Suspensions
- (2009) Wenxiao Pan et al. LANGMUIR
- Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations
- (2009) Vagelis A. Harmandaris et al. MACROMOLECULES
- Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
- (2009) Dominik Fritz et al. MACROMOLECULES
- A unified framework and performance benchmark of fourteen multiscale atomistic/continuum coupling methods
- (2009) Ronald E Miller et al. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Phase-field models in materials science
- (2009) Ingo Steinbach MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Finite-temperature extension of the quasicontinuum method using Langevin dynamics: entropy losses and analysis of errors
- (2009) J Marian et al. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Solving the equations of motion for mixed atomistic and coarse-grained systems
- (2009) Jong Hyuk Park et al. MOLECULAR SIMULATION
- A coarse-graining procedure for polymer melts applied to 1,4-polybutadiene
- (2009) T. Strauch et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Backmapping coarse-grained polymer models under sheared nonequilibrium conditions
- (2009) Xiaoyu Chen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy
- (2009) Aviel Chaimovich et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation
- (2009) Alessandra Villa et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Effective force coarse-graining
- (2009) Yanting Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multiscale modeling of emergent materials: biological and soft matter
- (2009) Teemu Murtola et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multiscale simulation of polymer melt viscoelasticity: Expanded-ensemble Monte Carlo coupled with atomistic nonequilibrium molecular dynamics
- (2009) Chunggi Baig et al. PHYSICAL REVIEW B
- Smoothed particle hydrodynamic model for viscoelastic fluids with thermal fluctuations
- (2009) Adolfo Vázquez-Quesada et al. PHYSICAL REVIEW E
- Diffusion of polymer chains in porous media. A Monte Carlo study
- (2009) Andrzej Sikorski et al. POLYMER
- Study the effect of viscoelastic matrix model on the stability of CNT/polymer composites by multiscale modeling
- (2009) A Montazeri et al. POLYMER COMPOSITES
- Computer simulation of the rheology of concentrated star polymer suspensions
- (2009) Johan T. Padding et al. RHEOLOGICA ACTA
- Review of multi-scale particulate simulation of the rheology of wormlike micellar fluids
- (2009) J. T. Padding et al. Soft Matter
- Predicting polymer dynamics at multiple length and time scales
- (2009) Vagelis A. Harmandaris et al. Soft Matter
- Transient forces in flowing soft matter
- (2009) W. J. Briels Soft Matter
- Failure-mode transition in transient polymer networks with particle-based simulations
- (2009) J. Sprakel et al. Soft Matter
- Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
- (2009) Christine Peter et al. Soft Matter
- Transition-Path Theory and Path-Finding Algorithms for the Study of Rare Events
- (2008) Weinan E et al. Annual Review of Physical Chemistry
- Multiscale methods for macromolecular simulations
- (2008) Paul Sherwood et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Self-Assembly of Nanoparticle Mixtures in Diblock Copolymers: Multiscale Molecular Modeling
- (2008) Marek Maly et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
- (2008) W. G. Noid et al. JOURNAL OF CHEMICAL PHYSICS
- Fast dynamics in coarse-grained polymer models: The effect of the hydrogen bonds
- (2008) Hossein Ali Karimi-Varzaneh et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular dynamics simulations of steady-state crystal growth and homogeneous nucleation in polyethylene-like polymer
- (2008) Takashi Yamamoto JOURNAL OF CHEMICAL PHYSICS
- Transferability of coarse-grained force fields: The polymer case
- (2008) Paola Carbone 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
- The relative entropy is fundamental to multiscale and inverse thermodynamic problems
- (2008) M. Scott Shell JOURNAL OF CHEMICAL PHYSICS
- Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations
- (2008) Andreas Heyden et al. Journal of Chemical Theory and Computation
- New nanocomposites containing metal nanoparticles, carbon nanotube and polymer
- (2008) Reza Sepahvand et al. JOURNAL OF NANOPARTICLE RESEARCH
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Brownian Dynamics Simulations of Single-Wall Carbon Nanotube Separation by Type Using Dielectrophoresis
- (2008) Manuel J. Mendes et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Dynamics Study on Nanoparticle Diffusion in Polymer Melts: A Test of the Stokes−Einstein Law
- (2008) Jun Liu et al. Journal of Physical Chemistry C
- A variational formulation of the quasicontinuum method based on energy sampling in clusters
- (2008) Bernhard Eidel et al. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
- Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach
- (2008) Tim Mulder et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Constraint Release in Entangled Binary Blends of Linear Polymers: A Molecular Dynamics Study
- (2008) Zuowei Wang et al. MACROMOLECULES
- Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures
- (2008) Hu-Jun Qian et al. MACROMOLECULES
- Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation
- (2008) Tim Mulder et al. MACROMOLECULES
- On Atomistic-to-Continuum Coupling by Blending
- (2008) Santiago Badia et al. MULTISCALE MODELING & SIMULATION
- Charge transport in disordered organic solids: A Monte Carlo simulation study on the effects of film morphology
- (2008) S. Raj Mohan et al. ORGANIC ELECTRONICS
- A review on polymer–layered silicate nanocomposites
- (2008) S. Pavlidou et al. PROGRESS IN POLYMER SCIENCE
- Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal
- (2008) Christine Peter et al. Soft Matter
- Brownian dynamics simulation of polymer collapse in a poor solvent: influence of implicit hydrodynamic interactions
- (2008) Tri Thanh Pham et al. Soft Matter
- Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
- (2007) Matej Praprotnik et al. Annual Review of Physical Chemistry
- Challenges in computational materials science: Multiple scales, multi-physics and evolving discontinuities
- (2007) René de Borst COMPUTATIONAL MATERIALS SCIENCE
- Multiscale modeling of polymers – The Pseudo Amorphous Cell
- (2007) V.B.C. Tan et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- Brownian dynamics simulations of concentration coupled shear banding
- (2007) A. van den Noort et al. JOURNAL OF NON-NEWTONIAN FLUID MECHANICS
- Multiscale modeling and simulation of polymer nanocomposites
- (2007) Q.H. Zeng et al. PROGRESS IN POLYMER SCIENCE
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started