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Science, ISSN 0036-8075, 06/2015, Volume 348, Issue 6239, pp. 1118 - 1122
Friction and wear remain as the primary modes of mechanical energy dissipation in moving mechanical assemblies; thus, it is desirable to minimize friction in a... 
FILMS | LOW-FRICTION | MULTIDISCIPLINARY SCIENCES | SLIDING STEEL SURFACES | WEAR | NITROGEN | NANOSCALE | GRAPHITE | MICROSCOPY | CARBON NANOTUBES | Control | Friction | Mechanical wear | Graphene | Lubrication and lubricants | Mechanical properties | Models | Engineering | Nanomaterials | Simulation | Lubricants & lubrication | Physics | Wear | Diamonds | Sliding | Nanostructure | Carbon | Contact
Journal Article
Nature Communications, ISSN 2041-1723, 07/2016, Volume 7, Issue 1, p. 12099
The degradation of intrinsic properties of graphene during the transfer process constitutes a major challenge in graphene device fabrication, stimulating the... 
MONOLAYER GRAPHENE | TRANSISTORS | EPITAXIAL GRAPHENE | FILMS | MULTIDISCIPLINARY SCIENCES | RAMAN-SPECTROSCOPY | DIRECT GROWTH | CHEMISTRY | HEXAGONAL BORON-NITRIDE | ULTRANANOCRYSTALLINE | WALLED CARBON NANOTUBES | MATERIALS SCIENCE
Journal Article
Nature Communications, ISSN 2041-1723, 08/2016, Volume 7, Issue 1, p. 12367
Understanding the role of water in governing the kinetics of the self-assembly processes of amphiphilic peptides remains elusive. Here, we use a multistage... 
MOLECULAR-DYNAMICS | INFRARED-SPECTRA | PROTEIN | NANOFIBERS | TEMPERATURE | MECHANISM | MULTIDISCIPLINARY SCIENCES | CONFORMATIONAL TRANSITIONS | NANOSTRUCTURES | SIMULATIONS | AGGREGATION | Molecular self-assembly | BASIC BIOLOGICAL SCIENCES | Self-assembly
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2018, Volume 39, Issue 12, pp. 721 - 734
Journal Article
Carbon, ISSN 0008-6223, 08/2018, Volume 134, p. 43
Graphene nanoscrolls (GNS) have emerged as an important class of materials with applications in the field of lubrication, energy storage devices, and... 
Gold | Materials | Diamonds | Molecular dynamics | Scrolling | Carbon | Nanoparticles | Graphene | Platinum | Nickel | Catalysis | Lubrication | Energy storage
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2018, Volume 39, Issue 12, pp. 721 - 734
Journal Article
Nature Materials, ISSN 1476-1122, 09/2015, Volume 14, Issue 9, pp. 912 - 917
Self-assembly of nanoparticles at fluid interfaces has emerged as a simple yet efficient way to create two-dimensional membranes with tunable properties(1-6).... 
AIR/WATER INTERFACE | GOLD NANOPARTICLES | PHYSICS, CONDENSED MATTER | CELL-MEMBRANE | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | MODEL | MONOLAYERS | NANOCRYSTAL SUPERLATTICES | CURVATURE | X-RAY | GISAXS | CHEMISTRY | Nanoparticles | Proteins | Membranes | Self assembly | Asymmetry | Molecular dynamics | Ligands | Nanostructure | Spacers
Journal Article
Scripta Materialia, ISSN 1359-6462, 12/2017, Volume 141, p. 54
We explore the atomic origins of the structural phase transformations (PTs) in Al.sub.xCrCoFeNi high entropy alloy (HEA) using classical molecular dynamics... 
Molecular dynamics | Alloys | Mechanical engineering
Journal Article
Advanced Functional Materials, ISSN 1616-301X, 11/2014, Volume 24, Issue 42, pp. 6640 - 6646
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 07/2018, Volume 122, Issue 28, pp. 7143 - 7153
We have utilized an approach that integrates molecular dynamics (MD) simulations with particle swarm optimization (PSO) to accelerate the development of... 
THERMODYNAMIC PROPERTIES | hormone-releasing IUS | subdermal implant | LARC | etonogestrel | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | SURFACE-TENSION | levonorgestrel | N-ALKANES | therapeutic | LIQUID HYDROCARBONS | BINARY-MIXTURES | Progestin | GROMOS96 FORCE-FIELD | REFRACTIVE-INDEX | MOLECULAR-DYNAMICS SIMULATIONS | ALIPHATIC-HYDROCARBONS
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 01/2019, Volume 123, Issue 4, pp. 909 - 921
Interactions between water and hydrocarbons play a significant role in chemical, physical, and biological processes. Here, we present a set of force-field (FF)... 
LIQUID-LIQUID INTERFACES | ALCOHOLS | MARTINI FORCE-FIELD | THERMODYNAMIC PROPERTIES | COEFFICIENTS | CHEMISTRY, PHYSICAL | PEPTIDE AMPHIPHILES | MOLECULAR-DYNAMICS SIMULATIONS | SURFACE-TENSION | SOLVATION | N-ALKANES
Journal Article
Carbon, ISSN 0008-6223, 08/2018, Volume 134, pp. 43 - 52
Graphene nanoscrolls (GNS) have emerged as an important class of materials with applications in the field of lubrication, energy storage devices, and... 
GOLD NANOPARTICLES | FRICTION | HYBRID MATERIALS | NANOINDENTATION | NICKEL | CARBON NANOSCROLLS | MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVE FORCE-FIELD | PLATINUM NANOPARTICLES | CHEMISTRY, PHYSICAL | FEW-LAYER GRAPHENE | MOLECULAR-DYNAMICS SIMULATION | Molecular dynamics | Catalysis | Graphene | Computer storage devices | Graphite
Journal Article
Advanced Functional Materials, ISSN 1616-301X, 11/2014, Volume 24, Issue 42, pp. 6639 - 6639
A. V. Sumant and colleagues use graphene as an effective solid lubricant for rubbing steel surfaces. On page 6640 the team demonstrates that just one atom... 
single layer graphene | wear | tribology | MD Simulations | friction | Graphene | Graphite | Tribology
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 08/2018, Volume 9, Issue 16, pp. 4667 - 4672
Optimizing force-field (FF) parameters to perform molecular dynamics (MD) simulations is a challenging and time-consuming process. We present a novel FF... 
POLYMERS | GLASS-TRANSITION TEMPERATURE | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FORCE-FIELD PARAMETERS | CHEMISTRY, PHYSICAL | NEURAL-NETWORK | NANOSCIENCE & NANOTECHNOLOGY | OPTIMIZATION | PREDICTION
Journal Article
MACROMOLECULES, ISSN 0024-9297, 07/2019, Volume 52, Issue 13, pp. 4875 - 4887
Understanding the effect of solvent on the polymer conformations is a fundamental problem in materials science and engineering. Here, we have developed, the... 
MIXTURES | DIBLOCK COPOLYMERS | POLYMER SCIENCE | BINARY | FORCE-FIELD | PROPIONIC-ACID | FREE-ENERGIES | MOLECULAR-DYNAMICS SIMULATION | CONFIGURATIONS | AQUEOUS-SOLUTION | WATER
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2013, Volume 117, Issue 10, pp. 5195 - 5207
Reactive molecular dynamics (MD) simulations with dynamic charge transfer between atoms is used to investigate the oxidation kinetics during the early stages... 
INITIAL OXIDATION | ROOM-TEMPERATURE | MATERIALS SCIENCE, MULTIDISCIPLINARY | REACTIVE FORCE-FIELD | CRYSTALLOGRAPHIC ORIENTATION | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | IRON | ADSORPTION | OXYGEN | SINGLE-CRYSTALS | MOLECULAR-DYNAMICS SIMULATIONS | FILM GROWTH
Journal Article
MACROMOLECULES, ISSN 0024-9297, 12/2019, Volume 52, Issue 23, pp. 9398 - 9408
This contribution reports the molecular-level conformations of the backbone and side chains of thermosensitive bottlebrush polymers (BBPs) of... 
PNIPAM | TRANSITION | POLYMER SCIENCE | BRUSHES | LENGTH | COARSE-GRAINED MODEL | DYNAMICS | SIMULATION | DIMENSIONALITY-REDUCTION | WATER
Journal Article
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