相关论文: Four-component united-atom model of bitumen

We investigate the dynamical formation of nonlinear patterns in one-dimensional ring condensates under bichromatic periodic modulation of the interaction strength. The stability phase diagram of the condensate's homogeneous density state is…

A recently introduced particle-based model for fluid dynamics with effective excluded volume interactions is analyzed in detail. The interactions are modeled by means of stochastic multiparticle collisions which are biased and depend on…

Successful assembly of suspended nanoscale rod-like particles depends on fundamental phenomena controlling rotational and translational diffusion. Despite the significant developments in fluidic fabrication of nanostructured materials, the…

Amorphous elastomers exhibit significant rate-stiffening and unique viscous flow characteristics across a wide range of strain rates, often undergoing glass transition above a strain rate threshold. We have developed a…

We numerically investigate the dynamics and linear rheology of disordered systems made of patchy particles, focussing on the role of valence, temperature and bonding mechanism. We demonstrate that the dynamics is enslaved to bonding, giving…

Structured metamaterials are at the core of extensive research, promising for acoustic and thermal engineering. Nevertheless, the computational cost required for correctly simulating large systems imposes to use a continuous model to…

In this work, we introduce a collision model specifically tailored for the simulation of inextensible textiles. The model considers friction, contacts, and inextensibility constraints all at the same time without any decoupling.…

In spite of the great success that all-atom molecular dynamics simulations have seen in revealing the nature of the lipid bilayer, the interplay between a membrane's curvature and dynamics remains elusive. This is largely due to the…

The high-pressure compaction of three dimensional granular packings is simulated using a bonded particle model (BPM) to capture linear elastic deformation. In the model, grains are represented by a collection of point particles connected by…

Cytoskeletal filaments are capable of self-assembly in the absence of externally supplied chemical energy, but the rapid turnover rates essential for their biological function require a constant flux of ATP or GTP hydrolysis. The same is…

We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10…

In this letter, following an extensive experimental validation, we perform constant-volume shearing simulations of non-Brownian granular suspensions using the discrete element method coupled with the lattice Boltzmann method. We choose a…

Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…

The dynamics of polypropylene glycol, both neat and attached to silica nanoparticles, were investigated using elastic neutron backscattering and dielectric spectroscopy. The mean square displacement measured by the former is suppressed by…

We present a new approach to carry out non-adiabatic molecular dynamics to study the carrier mobility in an organic monolayer. This approach allows the calculation of a 4802 atom system for 825 fs in about three hours using 51,744 computer…

We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…

This article extends the preprint "Characterizing Agent-Based Model Dynamics via $\epsilon$-Machines and Kolmogorov-Style Complexity" by introducing diffusion models as orthogonal and complementary tools for characterizing the output of…

A set of programs for the numerical simulation of the diffusion decomposition processes was developed by using simulation methods, kinetic and particle method. The complex has been validated on the model system Ni-Al by the growth of -phase…

Transport in a one-dimensional symmetric device can be activated by the combination of thermal noise and a bi-harmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we…

Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…