We study the self-assembly of a system of self-propelled, Lennard-Jones particles using Brownian dynamics simulations. We examine the state diagrams of the system for different rotational diffusion coefficients of the self-propelled motion of the particles. For fast rotational diffusion, the state diagram exhibits a strong similarity to that of the equilibrium Lennard-Jones fluid. As we decreas...

By simulation and theory, we study the probability of observing N molecular centers within molecular sized volumes for a Lennard-Jones fluid near liquid-vapor coexistence. For large volumes and small N, the probability distribution differs markedly from Gaussian. The free energy per unit surface area to form empty volumes (i.e., cavities) is a rapidly varying function of the radius for small ca...

We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species interact via the Lennard-Jones (12-6) potential. The Lennard-Jones (9-3) potential describes interactions of solvent molecules with the substrate. We study the ...

A nonequilibrium method for calculating the shear viscosity is presented. It reverses the cause-and-effect picture customarily used in nonequilibrium molecular dynamics: the effect, the momentum flux or stress, is imposed, whereas the cause, the velocity gradient or shear rate, is obtained from the simulation. It differs from other Norton-ensemble methods by the way in which the steady-state mo...

The generic square-gradient density-functional model with triple-parabolic free energy is used to study the stability of a cavity introduced into the stretched liquid. The various properties of the critical cavity, which is the largest stable cavity within the liquid, are compared with those of the critical bubble of the homogeneous bubble nucleation. It is found that the size of the critical c...

Menisci of the truncated and shifted Lennard-Jones fluid between parallel planar walls are investigated by molecular dynamics simulation. Thereby, the characteristic energy of the unlike dispersive interaction between fluid molecules and wall atoms is systematically varied to determine its influence on the contact angle. The temperature is varied as well, covering most of the range between the ...

The Gibbs ensemble algorithm is implemented to determine the vapour-liquid phase coexistence of a pure fluid interacting via a two-body Lennard-Jones + three-body Axilrod-Teller potential. The contribution of both two-body and three-body interactions are calculated exactly. The results are compared with both experiment and two-body only simulation data. The position of the vapour branch of the ...

We explain the findings by Di Leonardo et al. [Phys. Rev. Lett. 84, 6054 (2000)10.1103/PhysRevLett.84.6054] that the effective temperature of a Lennard-Jones glass depends only on the final density in the volume and/or temperature jump that produces the glass. This is not only a property of the Lennard-Jones liquid, but a feature of all strongly correlating liquids. For such liquids data from a...

In this paper we introduce efficient thermodynamically consistent techniques to extrapolate and interpolate normalized Canonical NVT ensemble averages for Lennard-Jones (L-J) fluids at different thermodynamic conditions from expensively simulated data points. This leads to a significant speed up in generating intensive data. Preliminary results show promising applicability in oil and gas modell...

The calculation of free energy from computer simulation is of current interest [1-3]. Two major issues have arisen: the search for an adequate representation of the intermolecular energy (i.e. choice of potential form and its parameters) and the choice of the numerical technique that gives reliable result with the minimum computational effort. It is important to stress that the two issues are e...