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- Jakob Wohlert, Wouter K den Otter, Olle Edholm, W. J. Briels
- The Journal of chemical physics
- 2006

Atomistic molecular dynamics simulations of a lipid bilayer were performed to calculate the free energy of a trans-membrane pore as a function of its radius. The free energy was calculated as a function of a reaction coordinate using a potential of mean constraint force. The pore radius was then calculated from the reaction coordinate using Monte Carloâ€¦ (More)

- Ph.-Heinrich Kindt, W. J. Briels
- The Journal of chemical physics
- 2007

We present a computer simulation model of polymer melts representing each chain as one single particle. Besides the position coordinate of each particle, we introduce a parameter n(ij) for each pair of particles i and j within a specified distance from each other. These numbers, called entanglement numbers, describe the deviation of the system of ignoredâ€¦ (More)

- Tetyana V. Tolpekina, Wouter K den Otter, W. J. Briels
- The Journal of chemical physics
- 2004

The formation of a pore in a membrane requires a considerable rearrangement of the amphiphilic molecules about to form the bilayer edge surrounding the pore, and hence is accompanied by a steep increase of the free energy. Recent rupture and conductance experiments suggest that this reshuffling process is also responsible for a small energy barrier thatâ€¦ (More)

- Yu-Guo Tao, Wouter K den Otter, Jan K. G. Dhont, W. J. Briels
- The Journal of chemical physics
- 2006

The isotropic-nematic spinodals of solutions of rigid spherocylindrical colloids with various shape anisotropies L/D in a wide range from 10 to 60 are investigated by means of Brownian dynamics simulations. To make these simulations feasible, we developed a new event-driven algorithm that takes the excluded volume interactions between particles into accountâ€¦ (More)

On the basis of Onsagerâ€™s hypothesis a new method is presented to calculate growth rate constants of various crystal faces from the fluctuations of interfaces during NVT simulations. The method is applied to the (100) face of a Lennard-Jones crystal grown from the melt. The results are in perfect agreement with those obtained by means of NPT nonequilibriumâ€¦ (More)

The excess free energy of small molecules in the amorphous polymers poly~ethylene! and poly~dimethylsiloxane! was calculated, using the test-particle-insertion method. The method was applied to polymer configurations obtained from molecular dynamics simulations with differently prepared initial guess configurations. It was found that the calculatedâ€¦ (More)

- Amol Kumar Thakre, Wouter K den Otter, W. J. Briels
- Physical review. E, Statistical, nonlinear, andâ€¦
- 2008

The two initial stages of spinodal decomposition of a symmetric binary Lennard-Jones fluid have been simulated by molecular dynamics simulations, using a hydrodynamics-conserving thermostat. By analyzing the growth of the average domain size R(t) with time, a satisfactory agreement is found with the R(t) proportional t1/3 Lifshitz-Slyozov growth law for theâ€¦ (More)

- Ioana M Ilie, W. J. Briels, Wouter K den Otter
- The Journal of chemical physics
- 2015

Brownian Dynamics is the designated technique to simulate the collective dynamics of colloidal particles suspended in a solution, e.g., the self-assembly of patchy particles. Simulating the rotational dynamics of anisotropic particles by a first-order Langevin equation, however, gives rise to a number of complications, ranging from singularities when usingâ€¦ (More)

- Jan K. G. Dhont, W. J. Briels
- The European physical journal. E, Soft matter
- 2008

The double-layer contribution to the single-particle thermal diffusion coefficient of charged, spherical colloids with arbitrary double-layer thickness is calculated and compared to experiments. The calculation is based on an extension of the Debye-HÃ¼ckel theory for the double-layer structure that includes a small temperature gradient. There are threeâ€¦ (More)

- S A Shkulipa, Wouter K den Otter, W. J. Briels
- Biophysical journal
- 2005

The flow properties of an amphiphilic bilayer are studied in molecular dynamics simulations, by exposing a coarse grained model bilayer to two shear flows directed along the bilayer surface. The first field, with a vorticity perpendicular to the bilayer, induces a regular shear deformation, allowing a direct calculation of the surface viscosity. Inâ€¦ (More)