相关论文: Four-component united-atom model of bitumen
We develop a simple continuum model to analyze the vibrational modes of a nanomechanical multi-element structure. In this model, arrays of sub-micron cantilevers located symmetrically on both sides of the central clamped-clamped nanobeam…
Distributed combustion, often associated with the low-oxygen condition, offers ultra-low NOX emission. However, it was recently achieved without combustion air dilution or internal flue gas recirculation, using a distinct approach called…
It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…
A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the…
Many biological processes are supported by special molecules, called motor proteins or molecular motors, that transport cellular cargoes along linear protein filaments and can reversibly associate to their tracks. Stimulated by these…
Molecular dynamics simulations have been employed to study the formation of a physical (thermoreversible) gel by amphiphilic A-B-A triblock copolymers in aqueous solution. In order to mimic the structure of hydrogel-forming polypeptides…
Starting from a Huxley-type model for an agitated vibrational mode, we propose an embedding of standard active particle models in terms of two-temperature processes. One temperature refers to an ambient thermal bath, and the other…
The thermodynamic properties for three different types of off-lattice four-strand beta-sheet protein models interacting via a hybrid Go-type potential have been investigated. Discontinuous molecular dynamic simulations have been performed…
We present the results from three dimensional hydrodynamical simulations of decaying high-speed turbulence in dense molecular clouds. We compare our results, which include a detailed cooling function, molecular hydrogen chemistry and a…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very…
We develop a continuum model for the dynamics of grain boundaries in three dimensions that incorporates the motion and reaction of the constituent dislocations. The continuum model is based on a simple representation of densities of curved…
We introduce a semi-schematic mode-coupling model to describe the slow dynamics in molecular liquids, retaining explicitly only the description of the center of mass degrees of freedom. Angular degrees of freedom are condensed in a q-vector…
Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that can be computationally demanding…
In the present paper we propose a reduced temperature non-equilibrium model for simulating multicomponent flows with inter-phase heat transfer, diffusion processes (including the viscosity and the heat conduction) and external energy…
A two-dimensional, transient, multi-scale modeling approach is presented for predicting the magnitude and rate of percolation segregation for binary mixtures of granular material in a rotating drum and conical hopper. The model utilizes…
Transport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the best estimation of viscosity, as an example…
We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress…
We report a high energy-resolution neutron backscattering study to investigate slow motions on nanosecond time scales in highly oriented solid supported phospholipid bilayers of the model system DMPC -d54 (deuterated…