Coarse-Graining Based on Pair Interactions - Studies on Transferability and Dynamic Consistency in Coarse-Grained Models of Soft Matter |
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Deriving effective mesoscale potentials from atomistic simulations. |
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Development and Application of Multiscale Methods for Simulating Polymer Properties |
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Development of Iterative Methods for Coarse-Graining Molecular Liquids |
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Double-walled carbon nanotube array for CO2 and SO2 adsorption |
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Entschlüsselung der molekularen Mechanismen der Gecko-Adhäsion: Mehrskalen-Molekulardynamik |
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Entwicklung und Anwendung von Multiskalenverfahren zur Simulation von Polymereigenschaften |
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Entwicklung von Iterativen Vergröberungsmethoden für die Simulation Molekularer Flüssigkeiten |
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Exzessentropie und Dynamik in Coarse-Grained-Modellen |
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Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds. |
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Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts |
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Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate |
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Gaussian Charge Distributions for Incorporation of Electrostatic Interactions in Dissipative Particle Dynamics: Application to Self-Assembly of Surfactants |
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The glass transition in cured epoxy thermosets: A comparative molecular dynamics study in coarse-grained and atomistic resolution. |
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How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative Particle Dynamics Simulation Study |
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Hydrophilicity and Lipophilicity of Cellulose Crystal Surfaces |
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The hydrophobicity of nanostructured alkane and perfluoro alkane surfaces: a comparison by molecular dynamics simulation |
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Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states |
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Influence of contact-line curvature on the evaporation of nanodroplets from solid substrates |
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Interface between platinum |
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Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations |
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Ion binding to cucurbit[6]uril: structure and dynamics |
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A kinetic chain growth algorithm in coarse-grained simulations. |
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Kombination von Simulation und Machine Learning zur Optimierung von Materialien: Polymerkompatibilisierung, Desinfektion und Wärme-Übertragung |
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A Local Order Parameter-Based Method for Simulation of Free Energy Barriers in Crystal Nucleation. |
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Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models |
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Mapping atomistic simulations to mesoscopic models: a systematic coarse-graining procedure for vinyl polymer chains. |
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Mechanisms of Nucleation and Solid–Solid-Phase Transitions in Triblock Janus Assemblies |
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Mobility of Polymer Melts in a Regular Array of Carbon Nanotubes |
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Molecular dynamics analysis of the influence of Coulomb and van der Waals interactions on the work of adhesion at the solid-liquid interface. |
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Molecular dynamics method to locally resolve Poisson's ratio: Mechanical description of the solid-soft-matter interphase |
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Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble |
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Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane |
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Molecular Structure and Dynamics in Wet Gecko β-Keratin |
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Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites |
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Nonequilibrium molecular dynamics methods for computing the thermal conductivity: application to amorphous polymers. |
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Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain |
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Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using OpenMP. |
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Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide |
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Pinning of the Contact Line during Evaporation on Heterogeneous Surfaces: Slowdown or Temporary Immobilization? Insights from a Nanoscale Study. |
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Predicting the Mobility Increase of Coarse-Grained Polymer Models from Excess Entropy Differences |
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Rationalization of the behavior of solid-liquid surface free energy of water in Cassie and Wenzel wetting states on rugged solid surfaces at the nanometer scale. |
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Reactive molecular dynamics with material-specific coarse-grained potentials: growth of polystyrene chains from styrene monomers |
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Reptation and constraint release dynamics in bidisperse polymer melts |
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Reverse nonequilibrium molecular-dynamics calculation of the Soret coefficient in liquid benzene/cyclohexane mixtures. |
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Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions |
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Sequence-Engineering Polyethylene–Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm |
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Slip-Spring Hybrid Particle-Field Molecular Dynamics for Coarse-Graining Branched Polymer Melts: Polystyrene Melts as an Example |
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Solid-Liquid Interface Thermal Resistance Affects the Evaporation Rate of Droplets from a Surface: A Study of Perfluorohexane on Chromium Using Molecular Dynamics and Continuum Theory. |
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Solid-liquid surface free energy of Lennard-Jones liquid on smooth and rough surfaces computed by molecular dynamics using the phantom-wall method. |
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Solubility of Carbon Dioxide in Pentaerythritol Hexanoate: Molecular Dynamics Simulation of a Refrigerant-Lubricant Oil System |
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The Soret effect in dilute polymer solutions: influence of chain length, chain stiffness, and solvent quality |
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Sorption and diffusion of carbon dioxide and nitrogen in poly(methyl methacrylate). |
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Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model |
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Temperature dependence of coarse-grained potentials for liquid hexane |
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Thermal diffusion measurements and simulations of binary mixtures of spherical molecules |
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Thermal transport at a solid-nanofluid interface: from increase of thermal resistance towards a shift of rapid boiling |
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Thermal Transport at Solid-Liquid Interfaces: High Pressure Facilitates Heat Flow through Nonlocal Liquid Structuring. |
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Transferability of coarse-grained force fields: the polymer case. |
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Treatment of electrostatic interactions in simulations of the interface between transition metal surfaces and organic matter: the discrete classical model and the reaction-field dielectric method |
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Über den Einfluss von Trimethylamin-N-oxid (TMAO) und Druck auf hydrophobe Interaktionen |
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Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers |
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Unraveling Molecular Mechanisms of Gecko Adhesion: Multi-Scale Molecular Dynamics |
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Verbesserte Dynamik in hybriden Teilchen-Feld-Molekulardynamik-Simulationen von Polymeren |
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Vergröberte Modelle auf Basis von Paarwechselwirkungen |
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Viscosity of nanoconfined polyamide-6,6 oligomers: atomistic reverse nonequilibrium molecular dynamics simulation |
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Water permeability of poly(ethylene terephthalate): a grand canonical ensemble molecular dynamics simulation study |
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