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- Austrian Academy of SciencesAT55 papers
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9 papers · 1 filter
Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation
D. de las Heras, S. Varga, F. J. Vesely
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled…
Phase behavior of symmetric linear multiblock copolymers
P. E. Theodorakis, N. G. Fytas
Molecular dynamics simulations are used to study the phase behavior of a single linear multiblock copolymer with blocks of A- and B-type monomers under poor solvent conditions, var…
Single-particle and collective slow dynamics of colloids in porous confinement
Jan Kurzidim, Daniele Coslovich, Gerhard Kahl
Using molecular dynamics simulations we study the slow dynamics of a hard sphere fluid confined in a disordered porous matrix. The presence of both discontinuous and continuous gla…
Partitioning of energy in highly polydisperse granular gases
Hildegard Uecker, W. Till Kranz, Timo Aspelmeier +1
A highly polydisperse granular gas is modeled by a continuous distribution of particle sizes, a, giving rise to a corresponding continuous temperature profile, T(a), which we compu…
Point defects in two-dimensional colloidal crystals: simulation vs. elasticity theory
Wolfgang Lechner, Christoph Dellago
Using numerical and analytical calculations we study the structure of vacancies and interstitials in two-dimensional colloidal crystals. In particular, we compare the displacement…
Accurate determination of crystal structures based on averaged local bond order parameters
Wolfgang Lechner, Christoph Dellago
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here w…