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A Coarse Grained Molecular Dynamics Model for the Simulation of Lubricating Greases
The rheological properties of lubricating greases are determined by the viscosity of the base oil, the interaction between base oil and thickener,...
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Coarse-Grained Molecular Dynamics Simulations of Nanoscale Roughness Effects on Oil Film Delamination
In boundary lubrication, the detachment of lubricant molecules from a solid surface is likely to occur due to the presence of high compressive normal...
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Uncertainty driven active learning of coarse grained free energy models
Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically...
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Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization
We report a molecular modeling paradigm to describe silica polymerization reactions in aqueous solutions at conditions that are representative of...
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Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes
Quantification of shape changes in nature-inspired soft material architectures of stimuli-sensitive polymers is critical for controlling their...
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Simulation of A Bilayer Imitating the Inner Mitochondrial Membrane Using Coarse-Grained Molecular Dynamics
AbstractIn a time interval of 10 μs, a system containing 128 molecules of dilinoleoyl phosphatidylcholine and water molecules as a solvent is modeled...
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Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments
The dynamic deformation response of metallic materials has contributions from dislocations, deformation twinning, and plastic deformation. The...
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A finite-temperature coarse-grained atomistic approach for understanding the kink-controlled dynamics of micrometer-long dislocations in high-Peierls-barrier materials
We present a phonon dynamics-based finite-temperature coarse-grained (FT-CG) atomistic approach for characterizing the kink-controlled dislocation...
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Molecular Dynamics Simulations in Coatings
Molecular dynamics-based simulations have been extensively used to study the effects of coatings on a variety of surfaces. These coatings have found...
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Fatigue fracture mechanism of amorphous materials from a density-based coarse-grained model
Fatigue fracture is a unique failure mode of materials induced by repeated loading and is crucial for the long-term stability of materials used in...
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Investigation of ibuprofen loading in PEG–PLGA–PEG micelles by coarse-grained DPD simulations
AbstractInvestigation of drug encapsulation behavior is important to design efficient drug delivery materials. With this aim, we strive to perform...
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Gluten Adhesion and Shearing in a Contact-Based Coarse-Grained Model
We study adhesion of the gluten proteins during the shear and normal deformations as described by a coarse-grained molecular dynamics. We show that...
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Coarse-Grained Molecular Dynamics Simulations of Boundary Lubrication on Nanostructured Metal Surfaces
Coarse-grained molecular dynamics simulations were carried out to investigate the frictional properties of lubricant molecules on nanostructured...
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Application of molecular dynamics simulation in self-assembled cancer nanomedicine
Self-assembled nanomedicine holds great potential in cancer theragnostic. The structures and dynamics of nanomedicine can be affected by a variety of...
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Calculating High-Pressure PAO4 Viscosity with Equilibrium Molecular Dynamics Simulations
The development of optimized lubricants is hindered by missing knowledge of fluid properties, in particular the viscosity, in the range of extreme...
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Molecular Dynamics Simulation of the Mechanical Behavior of Duplex Stainless Steels with Nanotwin Structure
Twin boundaries as an effective barrier to dislocation propagation can effectively increase the strength of polycrystalline materials with a peak...
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Structure–mechanics relationship of hybrid polyvinyl alcohol-collagen composite by molecular dynamics simulations
AbstractPolyvinyl alcohol (PVA) is a water-soluble synthetic polymer that can be used to make hydrogels for biomedical applications as well as...
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Molecular Dynamics Based Simulations as an Effective Tool for Studying Coating Materials on Metals
A wide variety of organic and inorganic surface coatings have been discovered for corrosion resistance of metals. The atomistic interaction between...
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Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations
Lattice rotation mechanism plays an important role in the plastic deformation and the microstructure evolution of nanocrystalline metals. It assists...
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Surrogate molecular dynamics simulation model for dielectric constants with ensemble neural networks
We develop ensemble neural networks (ENN) that serve as computationally fast surrogate models of Stockmayer fluid molecular dynamics (MD) simulations...
