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Annals of clinical microbiology and antimicrobials, ISSN 1476-0711, 2018, Volume 17, Issue 1, pp. 16 - 15
Journal Article
Physica A: Statistical Mechanics and its Applications, ISSN 0378-4371, 02/2018, Volume 491, pp. 89 - 100
Ethane clathrates are studied in a temperature window where the stable–unstable transition takes place by means of molecular dynamics simulations in an isothermal–isobaric ensemble... 
Combining rules | Molecular dynamics | Ethane clathrates | PHYSICS, MULTIDISCIPLINARY | HYDROGEN | PHASE | TEMPERATURE | EQUILIBRIA | HYDRATE | FLUID MIXTURES | LIQUID WATER | MONTE-CARLO SIMULATIONS | CAVITY OCCUPANCY | Thermodynamics | Hydrogen | Analysis | Force and energy | Models | Clathrate compounds
Journal Article
Construction & building materials, ISSN 0950-0618, 2018, Volume 189, pp. 695 - 710
....•An accurate molecular structure is the foundation of molecule dynamic simulation.•Computer science and molecular model development will widen application of molecule dynamic simulation... 
MD simulation | Application | Interface behavior | Asphalt molecular structure | THERMODYNAMIC PROPERTIES | BEHAVIOR | MATERIALS SCIENCE, MULTIDISCIPLINARY | MISCIBILITY | SOLUBILITY PARAMETERS | BINDERS | ENGINEERING, CIVIL | CONSTRUCTION & BUILDING TECHNOLOGY | TEMPERATURE | DIFFUSION | AGGREGATE INTERFACE | MIX ASPHALT | MICROSTRUCTURE | Mechanical properties | Molecular dynamics | Pavements, Asphalt | Analysis
Journal Article
ChemPhysChem, ISSN 1439-4235, 12/2017, Volume 18, Issue 23, pp. 3485 - 3497
...‐known effective mechanisms of proton transport were investigated by using classical and quantum hopping molecular dynamics simulation... 
membranes | fuel cells | proton transport | molecular dynamics | Nafion/phosphotunstic acid
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 11/2017, Volume 506, pp. 227 - 235
It is possible to prepare single tailed surfactant vesicles by changing cross-sectional area and alkyl chain interdigitated degree to the optimum value. For... 
Vesicle | Molecular dynamics | SDS | Interdigitated structure | Bilayers | MICELLE-TO-VESICLE | GEMINI SURFACTANT | ROUGH GLASS-SURFACE | CHEMISTRY, PHYSICAL | COPOLYMERS | AQUEOUS MIXTURES | AMPHIPHILES | TRANSITION | PROTEIN INTERACTIONS | SYSTEMS | WATER | Bridges | Surface active agents | Mediation
Journal Article
Journal of computational chemistry, ISSN 1096-987X, 2019, Volume 40, Issue 21, pp. 1919 - 1930
.... To address this, we developed and implemented strategies in the GENESIS molecular dynamics package designed for large numbers of processors. Long... 
3D modeling | high performance computing | biomolecular simulation | GENESIS MD software | HYBRID-PARALLEL | RATTLE | ENHANCED SAMPLING ALGORITHMS | PARTICLE MESH EWALD | GENESIS | CHEMISTRY, MULTIDISCIPLINARY | SOFTWARE | SHAKE | VERSION | Molecular dynamics | Analysis
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2018, Volume 20, Issue 9, pp. 6668 - 6676
... in the development of catalysts, lubricants, and electrochemical devices. In this paper, we report microscopic studies of ionic liquid/solid interfaces performed using molecular dynamics simulations... 
DENSITY | TEMPERATURE IONIC LIQUIDS | SINGLE-CRYSTAL INTERFACES | MOLTEN-SALTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SURFACE | CHEMISTRY, PHYSICAL | FORCE-FIELD | IMIDAZOLIUM | DOUBLE-LAYER | MICA | CHLORIDE | Dynamic structural analysis | Properties (attributes) | Simulation | Lubricants | Graphite | Graphical user interface | Ionic liquids | Molecular dynamics | Ions | Liquid crystals | Substrates | Mica
Journal Article
中国科学:物理学、力学、天文学英文版, ISSN 1674-7348, 2014, Volume 57, Issue 12, pp. 2177 - 2187
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9084, 2017, Volume 19, Issue 36, pp. 24583 - 24593
.... Here, we examine polyelectrolyte (PE) and ion chemistry specificity in ion condensation all-atom molecular dynamics (MD... 
SALT | AQUEOUS-SOLUTIONS | COUNTERION CONDENSATION | DNA COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | ELECTROLYTE-SOLUTIONS | MONTE-CARLO SIMULATIONS | MULTILAYER | FREE-ENERGY | WATER
Journal Article