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Molecular Physics, ISSN 0026-8976, 10/2019, Volume 117, Issue 20, pp. 2846 - 2864
In this paper, we study the structure of the ice/vapour interface in the neighbourhood of the triple point for the TIP4P/2005 model. We probe the fluctuations... 
ROUGHENING TRANSITION | MOLECULAR-DYNAMICS | SINGLE-CRYSTALS | TEMPERATURE-DEPENDENCE | DISJOINING PRESSURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CRYSTAL-SURFACES | CHEMISTRY, PHYSICAL | WETTING TRANSITIONS | DEPENDENT SURFACE-TENSION | VAPOR-PHASE | VAN-DER-WAALS | Crystal growth | Roughening | Variations | Free energy | Vapors
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 09/2019, Volume 21, Issue 35, pp. 19594 - 19611
In this work we perform computer simulations of the ice surface in order to elucidate the role of nitrogen in the crystal growth rates and crystal habits of... 
SINGLE-CRYSTALS | HABIT CHANGE | SURFACE-AREA | INTERFACE KINETICS | QUASI-LIQUID LAYERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MASS ACCOMMODATION COEFFICIENT | GROWTH-RATES | MOLECULAR-DYNAMICS SIMULATION | VAPOR-PHASE | CARBON-DIOXIDE
Journal Article
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, ISSN 0927-7757, 11/2019, Volume 580, p. 123730
Controlled CTAB self-assembly is an essential prerequisite for the formation of gold nanorods with tailored shape and monodispersity. In this paper, we exploit... 
SIZE | Molecular dynamics | GOLD NANORODS | CHEMISTRY, PHYSICAL | Surfactant | CTAB | MOLECULAR-DYNAMICS SIMULATION | Structural transitions | Nanoparticles | MICELLIZATION | MICROSCOPIC ORIGIN | SHAPE | Micelles | GROWTH | SCATTERING | CETYLTRIMETHYLAMMONIUM BROMIDE MICELLES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2014, Volume 16, Issue 4, pp. 22159 - 22166
In this work we study the ice-water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the... 
Water | Planes | Molecular structure | Computer simulation | Fluid dynamics | Physical simulation | Estimates | Free energy
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 35, pp. 19594 - 19611
In this work we perform computer simulations of the ice surface in order to elucidate the role of nitrogen in the crystal growth rates and crystal habits of... 
Crystal growth | Water chemistry | Diffusion rate | Cirrus clouds | Computer simulation | Vapor phases | Surface chemistry | Troposphere | Ice | Nitrogen | Film thickness | Water vapor | Ice cover | Rare gases | Ice formation | Ice crystals | Adsorption | Surface tension | Disruption | Trajectory analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2019, Volume 150, Issue 8, p. 081101
Most often in chemical physics, long range van der Waals surface interactions are approximated by the exact asymptotic result at vanishing distance, the well... 
CHEMISTRY, PHYSICAL | LIFSHITZ THEORY | HAMAKER CONSTANTS | MICA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Organic chemistry | Condensed matter | Ambient temperature | Van der Waals forces | Polychlorinated biphenyls--PCB | Crossovers | Material properties
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2012, Volume 136, Issue 10, pp. 104703 - 104703-12
We propose a method to account for the long tail corrections of dispersive forces in inhomogeneous systems. This method deals separately with the two... 
Journal Article
06/2014
Adv. Colloid Interface Sci. 206, 150-171 (2014) In this paper we review simulation and experimental studies of thermal capillary wave fluctuations as an ideal... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 10/2014, Volume 16, Issue 40, pp. 22159 - 22166
In this work we study the ice-water interface under coexistence conditions by means of molecular simulations using the TIP4P/2005 water model. Following the... 
MIXTURES | ROUGHENING TRANSITION | PRESSURE | GERM-FORMATION | I-H | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NUCLEATION | FREE-ENERGY | SURFACE-TENSION | DEPENDENCE
Journal Article
Physical Review Letters, ISSN 0031-9007, 08/2016, Volume 117, Issue 9, p. 096101
We perform computer simulations of the quasiliquid layer of ice formed at the ice-vapor interface close to the ice Ih-liquid-vapor triple point of water. Our... 
ROUGHENING TRANSITION | HEXAGONAL ICE | TEMPERATURE | PHYSICS, MULTIDISCIPLINARY | QUASI-LIQUID LAYERS | CRYSTAL-GROWTH | X-RAY-SCATTERING | SIMULATIONS | TIP4P/2005 | PRISM | SURFACES | Crystallites | Couples | Wavelengths | Computer simulation | Fluctuation | Morphology | Ice formation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 3, p. 034701
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2014, Volume 141, Issue 16, p. 164108
In this paper, we study a general theoretical framework which allows us to approximate the real space Ewald sum by means of effective force shifted screened... 
MONTE-CARLO | DIELECTRIC-CONSTANT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LONG-RANGE INTERACTIONS | COMPUTER-SIMULATIONS | SYSTEMS | MOLECULAR-DYNAMICS SIMULATIONS | PERIODIC BOUNDARY-CONDITIONS | FORMULAS | WATER | SUMS | Damping | Screening | Parameter identification | Crossovers | Convergence
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2015, Volume 142, Issue 13, p. 134706
Journal Article
ACS NANO, ISSN 1936-0851, 04/2019, Volume 13, Issue 4, pp. 4424 - 4435
One of the major difficulties hindering the widespread application of colloidal anisotropic plasmonic nanoparticles is the limited robustness and... 
seeded growth | AU NANORODS | MOLECULAR-DYNAMICS | symmetry breaking | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | n-decanol | CTAB | CHEMISTRY, MULTIDISCIPLINARY | NANOPARTICLES | MICROSCOPIC ORIGIN | SHAPE | SURFACTANT | MEDIATED GROWTH | ASPECT-RATIO | gold nanorods | HIGH-YIELD SYNTHESIS
Journal Article
Physical Review Letters, ISSN 0031-9007, 07/2013, Volume 111, Issue 4, p. 047802
Our understanding of both structure and dynamics of adsorbed liquids heavily relies on the capillary wave Hamiltonian, but a thorough test of this model is... 
WAVES | INTERFACE | APPROXIMATION | DECAY | PHYSICS, MULTIDISCIPLINARY | PHASE-TRANSITION | WETTING TRANSITIONS | MODEL | ADSORPTION | ARGON
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2014, Volume 118, Issue 38, pp. 22079 - 22089
In this work, we simulate the adsorption of wetting liquid argon films on a model substrate. We calculate the disjoining pressure isotherm and show that it is... 
MOLECULAR-DYNAMICS | FIELD-THEORY | PHASE-TRANSITIONS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | LIQUID-VAPOR INTERFACE | POLYMER-FILMS | N-ALKANES | CAPILLARY WAVES | X-RAY | MONTE-CARLO-SIMULATION | PREWETTING TRANSITIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2009, Volume 131, Issue 7, pp. 074705 - 074705-10
We have calculated the interfacial properties of fully flexible chains formed from tangentially bonded Lennard-Jones beads by direct coexistence. The full... 
TAIL CORRECTIONS | high-temperature effects | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | THERMODYNAMIC PERTURBATION-THEORY | LIQUID-VAPOR INTERFACE | surface tension | MOLECULAR-DYNAMICS SIMULATION | Lennard-Jones potential | ATOMISTIC SIMULATION | N-ALKANES | DENSITY | COMPUTER-SIMULATIONS | MONTE-CARLO SIMULATIONS | EQUATION
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 05/2010, Volume 114, Issue 18, pp. 6089 - 6098
Journal Article
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