相关论文: Scaling of the dynamics of flexible Lennard-Jones …
We present the results of molecular dynamics computer simulations of a binary Lennard-Jones liquid confined between two parallel rough walls. These walls are realized by frozen amorphous configurations of the same liquid and therefore the…
It is demonstrated that properly reduced transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of Lennard-Jones fluids along isotherms exhibit quasi-universal scaling on the density divided by its value at the…
Drawing an analogy to the paradigm of quasi-elastic neutron scattering, we present a general approach for quantitatively investigating the spatiotemporal dependence of structural anisotropy relaxation in deformed polymers by using…
Orientational dynamics in a liquid crystalline system near the isotropic-nematic (I-N) phase transition is studied using Molecular Dynamics simulations of the well-known Lebwohl-Lasher (LL) model. As the I-N transition temperature is…
Motivated by interest in the geometry of high intensity events of turbulent flows, we examine spatial correlation functions of sets where turbulent events are particularly intense. These sets are defined using indicator functions on…
We study the swelling of a flexible linear chain composed of active particles by analytical theory and computer simulation. Three different situations are considered: a free chain, a chain confined to an external harmonic trap, and a chain…
This paper studies size-polydisperse Lennard-Jones systems described by active Ornstein-Uhlenbeck particle dynamics. The focus is on the existence of isomorphs (curves of invariant structure and dynamics) in the model's three-dimensional…
It is demonstrated by molecular dynamics simulations that liquids interacting via the Buckingham potential are strongly correlating, i.e., have regions of their phase diagram where constant-volume equilibrium fluctuations in the virial and…
We performed molecular dynamics simulations to study relaxation phenomena during vapor-liquid transitions in a single component Lennard-Jones system. Results from two different overall densities are presented; one in the neighborhood of the…
We present a unified scaling theory for the dynamics of monomers for dilute solutions of semiflexible polymers under good solvent conditions in the free draining limit. Our theory encompasses the well-known regimes of mean square…
Superpositioning of relaxation data as a function of the product variable TV^{\gamma}, where T is temperature, V the specific volume, and {\gamma} a material constant, is an experimental fact demonstrated for approximately 100 liquids and…
Non-equilibrium molecular dynamics simulations were performed to study the thermodynamic, structural, and dynamical properties of the single-component Lennard-Jones and the Kob-Andersen binary Lennard-Jones liquids. Both systems are known…
Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional.…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We investigate conformations and dynamics of a polymer considering its monomers to be active Brownian particles. This active polymer shows very intriguing physical behavior which is absent in an active Rouse chain. The chain initially…
Liquids displaying strong virial-potential energy correlations conform to an approximate density scaling of their structural and dynamical observables. This scaling property does not extend to the entire phase diagram, in general. The…
A freezing density scaling of transport properties of the Lennard-Jones fluid is rationalized in terms of the Rosenfeld's excess entropy scaling and isomorph theory of Roskilde-simple systems. Then, it is demonstrated that the freezing…
In this paper, based on the effective intermolecular potential with well separated density and configuration contributions and the definition of the isothermal bulk modulus, we derive two similar equations of state dedicated to describe…
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of…
Computer simulations show that liquids of molecules with harmonic intramolecular bonds may have "pseudoisomorphic" lines of approximately invariant dynamics in the thermodynamic phase diagram. We demonstrate that these lines can be…