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The Journal of Chemical Physics, ISSN 0021-9606, 01/2019, Volume 150, Issue 1, pp. 014503 - 014503
We present molecular dynamics simulations of the epitaxial growth of high quality crystalline films for photonics applications from triblock Janus colloids.... 
CRYSTALLIZATION | PARTICLES | CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COLLOIDS | NUCLEATION | MODEL | Self assembly | Photonic crystals | Crystals | Flux | Molecular dynamics | Selectivity | Crystallinity | Substrates | Nanoparticles | Domains | Single crystals | Morphology | Epitaxial growth | Photolithography | Crystal structure | Photonic band gaps
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 4, pp. 041102 - 041102
We report a new implicit-solvent simulation model for electrolyte mixtures based on the concept of concentration dependent dielectric permittivity. A combining... 
ACTIVITY-COEFFICIENTS | CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHLORIDE | Activity coefficients | Computational fluid dynamics | Computer simulation | Brines | Dielectric properties | Electrolytes | Dielectrics | Sodium chloride | Permittivity | Calcium chloride
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 8, pp. 084904 - 084904
Using a multi-scale approach which combines both molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations, we study a simple and scalable method for... 
FUNCTIONALIZATION | TRANSITION | FLASH NANO-PRECIPITATION | PARTICLES | NANOCOLLOIDS | VITRIFICATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PHASE-SEPARATION STRUCTURES | NANOPRECIPITATION | CHEMISTRY, PHYSICAL | COLLOIDS | MODEL | Nanoparticles | Simulation | Computer simulation | Dependence | Process parameters | Molecular dynamics | Agglomeration
Journal Article
Soft Matter, ISSN 1744-683X, 2018, Volume 14, Issue 29, pp. 6083 - 6089
We present a significantly improved, very fast implementation of the Neighborhood Graph Analysis technique for template-free characterization of crystal... 
ORDER | DESIGN | POLYMER SCIENCE | PHYSICS, MULTIDISCIPLINARY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | MACHINE | NUCLEATION | SIMULATION | LIQUIDS | Automation | Stochasticity | Particle tracking | Computer applications | Crystal structure
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 7, pp. 072001 - 072001
This special topic highlights recent developments in enhanced sampling methods for molecular-level simulations of chemical and biological systems. These... 
CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Organic chemistry | Sampling methods | Index Medicus
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2017, Volume 147, Issue 18, pp. 184901 - 184901
Molecular dynamic simulations are used to investigate the structural effects of treating a glassy polymer thin film with solvents of varying quality and... 
MONTE-CARLO | MIXTURES | PROFILES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTERFACES | CHEMISTRY, PHYSICAL | COEXISTING PHASES | RELAXATION | MOLECULAR-DYNAMICS SIMULATIONS | WEIGHT | MORPHOLOGY | DEPENDENCE | Thin films | Solvents | Morphology | Molecular dynamics | Evaporation | Polymers | Polymeric films | Weight | Surface structure
Journal Article
Langmuir : the ACS journal of surfaces and colloids, ISSN 0743-7463, 02/2019, Volume 35, Issue 6, pp. 2443 - 2450
We report a new implicit solvent simulation model for studying the self-assembly of surfactants, where the hydrophobic interactions were captured by... 
AQUEOUS-SOLUTIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | CRITICAL MICELLE CONCENTRATION | NONIONIC SURFACTANTS | CHEMISTRY, MULTIDISCIPLINARY | DYNAMICS SIMULATIONS | PROPERTY RELATIONSHIP APPROACH | SODIUM DODECYL-SULFATE | MEMBRANE-PROTEINS | FREE-ENERGY | WATER
Journal Article
ISSN 1744-683X, 7/2018, Volume 14, Issue 29, pp. 683 - 689
We present a significantly improved, very fast implementation of the Neighborhood Graph Analysis technique for template-free characterization of crystal... 
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2009, Volume 113, Issue 18, pp. 6405 - 6414
We employ molecular dynamics simulations to study the solubility and molecular conformations of n-alkane chains in water. We find nearly exponential decrease... 
DYNAMICS SIMULATIONS | BETA-HAIRPIN | MUTUAL SOLUBILITIES | HYDROCARBONS | CHEMISTRY, PHYSICAL | HYDROPHOBIC COLLAPSE | SYSTEMS | PHASE-EQUILIBRIA | MONTE-CARLO-SIMULATION | EWALD SUMMATION | AQUEOUS-SOLUTION | Molecular dynamics | Alkanes | Usage | Research | Properties | Solubility
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2015, Volume 11, Issue 8, pp. 3802 - 3810
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2018, Volume 149, Issue 20, p. 209902
Journal Article
Geochimica et Cosmochimica Acta, ISSN 0016-7037, 03/2016, Volume 176, Issue C, pp. 185 - 197
Statistical associating fluid theory (SAFT) is used to model CO solubilities in single and mixed electrolyte solutions. The proposed SAFT model implements an... 
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 08/2018, Volume 470, Issue C
Journal Article
ISSN 1744-683X, 11/2017, Volume 13, Issue 45, pp. 8433 - 8441
Using molecular dynamics simulations, we study a simple and scalable method for fabricating patchy nanoparticles via the assembly of binary polymer blends... 
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 04/2018, Volume 122, Issue 13, pp. 3330 - 3338
A systematic study of the dependence of electrolyte activity coefficients on simulation system size has been undertaken. Using implicit-solvent simulations for... 
DYNAMICS SIMULATIONS | BIOMOLECULAR SIMULATIONS | AQUEOUS-SOLUTIONS | CHEMICAL-POTENTIALS | IONIC-SOLVATION | NACL | CHEMISTRY, PHYSICAL | FORCE-FIELD | FREE-ENERGIES | SALTS | SOLUBILITY | Chemistry
Journal Article
LANGMUIR, ISSN 0743-7463, 03/2019, Volume 35, Issue 10, pp. 3780 - 3789
Molecular dynamics simulations were performed to study the fabrication of polymeric colloids containing inorganic nanoparticles (NPs) via the flash... 
GOLD NANOPARTICLES | LOCALIZATION | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | ENCAPSULATION | NANOPRECIPITATION | CHEMISTRY, PHYSICAL | NANOSTRUCTURES | CHEMISTRY, MULTIDISCIPLINARY | PRECIPITATION | AMPHIPHILIC BLOCK-COPOLYMERS | SIMULATIONS | CATALYSTS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 4
We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from... 
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Journal Article
ISSN 1744-683X, 10/2017, Volume 13, Issue 38, pp. 683 - 689
We present a method for the template-free characterization of binary superlattices. This is an extension of the Neighborhood Graph Analysis method, a technique... 
Journal Article
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