Using a Langevin molecular dynamics simulation, we show that the magnetic properties of a monoand bi-dispersed ferrofluid system depend on the volume fraction and the dipolar coupling parameter. For the bi-dispersed system, most of the chains are formed by the large particles, but the aggregation behavior of the large particles is hindered by the presence of the small particles, which are predo...

De novo prediction of protein structures, the prediction of structures from amino acid sequences which are not similar to those of hitherto resolved structures, has been one of the major challenges in molecular biophysics. In this paper, we develop a new method of de novo prediction, which combines the fragment assembly method and the simulation of physical folding process: structures which hav...

Single file translocation of a homopolymer through an active channel under the presence of a driving force is studied using Langevin dynamics simulation. It is shown that a channel with sticky walls and oscillating width could lead to significantly more efficient translocation as compared to a static channel that has a width equal to the mean width of the oscillating pore. The gain in transloca...

Stability and dissipation in the propagation of the electronic degrees of freedom in time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson et al., Phys. Rev. Lett. 97, 123001 (2006); Phys. Rev. Lett. 100, 123004 (2008)] are analyzed. Because of the time-reversible propagation the dynamics of the extended electronic degrees of freedom is lossless with no dissipation ...

Simulations are reported to investigate solid superheating and liquid supercooling of two-dimensional systems with a Yukawa interparticle potential. Motivated by experiments where a dusty plasma is heated and then cooled suddenly, we track particle motion using a simulation with Langevin dynamics. Hysteresis is observed when the temperature is varied rapidly in a heating and cooling cycle. As i...

Magnetization reversal in Co nanostructures is simulated over a wide range of time-scales, from fast switching processes on a ps time-scale to thermally activated reversal on a μs time-scale. Langevin dynamics is used as well as time quantified Monte Carlo methods for the simulation of a classical spin system modeling elongated Co nano-particles. We study the behavior of the magnetization durin...

The intention of this study is the search for signatures of the chiral phase transition in heavy-ion collisions. To investigate the impact of fluctuations, e.g., of the baryon number, at the transition or at a critical point, the linear sigma model is treated in a dynamical (3+1)-dimensional numerical simulation. Chiral fields are approximated as classical mean fields, and quarks are described ...

We investigate the dynamics of a three-state stochastic lattice gas, consisting of holes and two oppositely " charged " species of particles, under the influence of an " electric " field, at zero total charge. Interacting only through an excluded volume constraint, particles can hop to nearest neighbour empty sites. Using a combination of Langevin equations and Monte Carlo simulations, we study...

in this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (swcnt) in a square arrays. to this aim, we have employed equilibrium molecular dynamics (md) simulation. our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...