468 citations · 8.1k across the 126 of their papers we have counts for
19 papers · 1 filter
Estimation of the equilibrium free energy for glasses using the Jarzynski equality
H. A. Vinutha, Daan Frenkel
The free energy of glasses cannot be estimated using thermodynamic integration, as glasses are intrinsically not in equilibrium. We present numerical simulations showing that, in c…
Computation of the chemical potential and solubility of amorphous solids
H. A. Vinutha, Daan Frenkel
Using a recently developed technique to estimate the equilibrium free energy of glassy materials, we explore if equilibrium simulation methods can be used to estimate the solubilit…
Numerical method for computing the free energy of glasses
H. A. Vinutha, Daan Frenkel
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating th…
Information density, structure and entropy in equilibrium and non-equilibrium systems
Mengjie Zu, Arunkumar Bupathy, Daan Frenkel +1
During a spontaneous change, a macroscopic physical system will evolve towards a macro-state with more realizations. This observation is at the basis of the Statistical Mechanical…
The Lennard-Jones potential: when (not) to use it
Xipeng Wang, Simòn Ramírez-Hinestrosa, Jure Dobnikar +1
The Lennard-Jones 12-6 potential (LJ) is arguably the most widely used pair potential in Molecular Simulations. In fact, it is so popular that the question is rarely asked whether…
Comparing Theory and Simulation for Thermo-osmosis
Karel Proesmans, Daan Frenkel
We report a numerical study of thermo-osmotic slip, i.e. the particle flux induced by a thermal gradient along a solid-fluid interface. To facilitate comparison with theory, we con…
Theoretical prediction of thermal polarisation
Peter Wirnsberger, Christoph Dellago, Daan Frenkel +1
We present a mean-field theory to explain the thermo-orientation effect in an off-centre Stockmayer fluid. This effect is the underlying cause of thermally induced polarisation and…
Monte Carlo sampling for stochastic weight functions
Daan Frenkel, K. Julian Schrenk, Stefano Martiniani
Conventional Monte Carlo simulations are stochastic in the sense that the acceptance of a trial move is decided by comparing a computed acceptance probability with a random number,…
Evidence for non-ergodicity in quiescent states of periodically sheared suspensions
K. Julian Schrenk, Daan Frenkel
We present simulations of an equilibrium statistical-mechanics model that uniformly samples the space of quiescent states of a periodically sheared suspension. In our simulations,…
Turning intractable counting into sampling: computing the configurational entropy of three-dimensional jammed packings
Stefano Martiniani, K. Julian Schrenk, Jacob D. Stevenson +2
We report a numerical calculation of the total number of disordered jammed configurations of repulsive, three-dimensional spheres in a fixed volume . To make these calcu…
Gibbs, Boltzmann, and negative temperatures
Daan Frenkel, Patrick B Warren
In a recent paper, Dunkel and Hilbert [Nature Physics 10, 67-72 (2014)] use an entropy definition due to Gibbs to provide a 'consistent thermostatistics' which forbids negative abs…
Superposition Enhanced Nested Sampling
Stefano Martiniani, Jacob D. Stevenson, David J. Wales +1
The theoretical analysis of many problems in physics, astronomy and applied mathematics requires an efficient numerical exploration of multimodal parameter spaces that exhibit brok…
Simulations: the dark side
Daan Frenkel
This paper discusses the Monte Carlo and Molecular Dynamics methods. Both methods are, in principle, simple. However, simple does not mean risk-free. In the literature, many of the…
Probing ergodicity in granular matter
Fabien Paillusson, Daan Frenkel
When a granular system is tapped, its volume changes. Here, using a well-defined macroscopic protocol, we prepare an ensemble of granular systems and track the statistics of volume…
Virtual-move Parallel Tempering
Ivan Coluzza Daan Frenkel
We report a novel Monte Carlo scheme that greatly enhances the power of parallel-tempering simulations. In this method, we boost the accumulation of statistical averages by includi…
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…
Competition of percolation and phase separation in a fluid of adhesive hard spheres
Mark A. Miller, Daan Frenkel
Using a combination of Monte Carlo techniques, we locate the liquid--vapor critical point of adhesive hard spheres. We find that the critical point lies deep inside the gel region…
Finite-size corrections to the free energy of crystalline solids
J. M. Polson, E. Trizac, S. Pronk +1
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading () corrections, the remaining…
Recoil growth: an efficient simulation method for multi-polymer systems
S. Consta, N. B. Wilding, D. Frenkel +1
We present a new Monte Carlo scheme for the efficient simulation of multi-polymer systems. The method permits chains to be inserted into the system using a biased growth technique.…