General purpose molecular dynamics simulations fully implemented on graphics processing units
- Joshua A. Anderson, C. Lorenz, A. Travesset
- Computer ScienceJournal of Computational Physics
- 1 May 2008
Precise determination of the bond percolation thresholds and finite-size scaling corrections for the sc, fcc, and bcc lattices
- C. Lorenz, R. M. W. S. O. Engineering, U. Michigan, A. Arbor, Mi
- 3 October 1997
Extensive Monte-Carlo simulations were performed to study bond percolation on the simple cubic (s.c.), face-centered cubic (f.c.c.), and body-centered cubic (b.c.c.) lattices, using an epidemic kind…
Precise determination of the critical percolation threshold for the three- dimensional ''Swiss cheese'' model using a growth algorithm
Precise values for the critical threshold for the three-dimensional “Swiss cheese” continuum percolation model have been calculated using extensive Monte Carlo simulations. These simulations used a…
Molecular Dynamics of Ionic Transport and Electrokinetic Effects in Realistic Silica Channels
- C. Lorenz, P. Crozier, Joshua A. Anderson, A. Travesset
- 28 April 2008
Silica is one of the most widely used inorganic materials in experiments and applications involving aqueous solutions of biomolecules, nanoparticles, etc. In this paper, we construct a detailed…
Atomistic Simulations of End-Linked Poly(dimethylsiloxane) Networks: Structure and Relaxation
- D. Heine, G. Grest, C. Lorenz, M. Tsige, M. Stevens
- Materials Science, Biology
- 20 April 2004
The kinetics of the cross-linking process are studied as a function of the stoichiometry of the number of cross-linkers and are found to agree with earlier predictions.
Universality of the excess number of clusters and the crossing probability function in three-dimensional percolation
Extensive Monte Carlo simulations were performed to evaluate the excess number of clusters and the crossing probability function for three-dimensional percolation on the simple cubic (s.c.),…
Minor sequence modifications in temporin B cause drastic changes in antibacterial potency and selectivity by fundamentally altering membrane activity
- G. Manzo, Philip M. Ferguson, A. J. Mason
- 1 May 2018
Investigating the extent to which temporin B and its analogues can be distinguished both in vitro and in silico on the basis of their interactions with model membranes suggests even closely related AMPs may target the same bacterium with fundamentally differing mechanisms of action.
Traction and nonequilibrium phase behavior of confined sheared liquids at high pressure.
- C. Gattinoni, D. Heyes, C. Lorenz, D. Dini
- PhysicsPhysical review. E, Statistical, nonlinear, and…
- 13 November 2013
Nonequilibrium molecular dynamics simulations of confined model liquids under pressure and sheared by the relative sliding of the boundary walls have been carried out and it is discussed how this type of simulation can give insights on the tribological behavior of realistic systems.
Simulations of nanotribology with realistic probe tip models.
- M. Chandross, C. Lorenz, M. Stevens, G. Grest
- 10 January 2008
The results demonstrate that the ubiquitous JKR and DMT models do not accurately describe the contact mechanics of alkylsilane self-assembled monolayers on amorphous silica, and it is found that at extremely low loads, shearing from the tip causes damage to the physisorbed monolayer by removal of molecules.
Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems
- L. Stella, C. Lorenz, L. Kantorovich
- 17 December 2013
The authors present a very general integration scheme for simulating realistic dissipative systems with non-Markovian dynamics and colored noise. The key is a simple, efficient algorithm for the…