468 citations · 8.1k across the 126 of their papers we have counts for
11 papers · 1 filter
Length, Protein-Protein Interactions, and Complexity
Taison Tan, Daan Frenkel, Vishal Gupta +1
The evolutionary reason for the increase in gene length from archaea to prokaryotes to eukaryotes observed in large scale genome sequencing efforts has been unclear. We propose her…
The steady-state of heterogeneous catalysis, studied by first-principles statistical mechanics
Karsten Reuter, Daan Frenkel, Matthias Scheffler
The turn-over frequency of the catalytic oxidation of CO at RuO2(110) was calculated as function of temperature and partial pressures using ab initio statistical mechanics. The und…
Modelling colloids with Baxter's adhesive hard sphere model
Mark A. Miller, Daan Frenkel
The structure of the Baxter adhesive hard sphere fluid is examined using computer simulation. The radial distribution function (which exhibits unusual discontinuities due to the pa…
Homogeneous nucleation of colloidal melts under the influence of shearing fields
Ronald Blaak, Stefan Auer, Daan Frenkel +1
We study the effect of shear flow on homogeneous crystal nucleation, using Brownian Dynamics simulations in combination with an umbrella sampling like technique. The symmetry break…
Crystal Nucleation of Colloidal Suspensions under Shear
Ronald Blaak, Stefan Auer, Daan Frenkel +1
We use Brownian Dynamics simulations in combination with the umbrella sampling technique to study the effect of shear flow on homogeneous crystal nucleation. We find that a homogen…
Phase diagram of the adhesive hard sphere fluid
M. A. Miller, D. Frenkel
The phase behavior of the Baxter adhesive hard sphere fluid has been determined using specialized Monte Carlo simulations. We give a detailed account of the techniques used and pre…
Discrete solution of the electrokinetic equations
Fabrizio Capuani, Ignacio Pagonabarraga, Daan Frenkel
We present a robust scheme for solving the electrokinetic equations. This goal is achieved by combining the lattice-Boltzmann method (LB) with a discrete solution of the convection…
High pressure diamond-like liquid carbon
Luca M. Ghiringhelli, Jan H. Los, Evert Jan Meijer +2
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with loc…
Melting of Polydisperse Hard Disks
Sander Pronk, Daan Frenkel
The melting of a polydisperse hard disk system is investigated by Monte Carlo simulations in the semigrand canonical ensemble. This is done in the context of possible continuous me…
Large effect of polydispersity on defect concentrations in colloidal crystals
Sander Pronk, Daan Frenkel
We compute the equilibrium concentration of stacking faults and point defects in polydisperse hard-sphere crystals. We find that, while the concentration of stacking faults remains…
Cubatic phase for tetrapods
Ronald Blaak, Bela M. Mulder, Daan Frenkel
We investigate the phase behavior of tetrapods, hard non-convex bodies formed by 4 rods connected under tetrahedral angles. We predict that, depending on the relative lengths of th…