相关论文: Elastic constants from direct correlation function…
Several fluctuation formulas are available for calculating elastic constants from equilibrium correlation functions in computer simulations, but the ones available for simulations at constant pressure exhibit slow convergence properties and…
The capillary forces exerted by liquid drops and bubbles on a soft solid are directly measured using molecular dynamics simulations. The force on the solid by the liquid near the contact line is not oriented along the liquid vapor interface…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
A micrometer-scale elastic shell immersed in a nematic liquid crystal may be deformed by the host if the cost of deformation is comparable to the cost of elastic deformation of the nematic. Moreover, such inclusions interact and form chains…
The elastic and transport coefficients of a perfect face-centered cubic crystal of hard spheres are computed from the poles of the dynamic structure factor and of the spectral functions of transverse momentum density fluctuations. For such…
A new theoretical approach has been developed to describe the elastic properties of cubic blue phases of cholesteric liquid crystals (LCs). Blue phases are three-dimensional periodic chiral liquids with local anisotropy of the average…
We propose an extension of Frank-Oseen's elastic energy for bulk nematic liquid crystals which is based on the hypothesis that the fundamental deformations allowed in nematic liquid crystals are splay, twist and bend. The extended elastic…
We study the low-frequency, long-wavelength dynamics of liquid crystal elastomers, crosslinked in the smectic-$A$ phase, in their smectic-$A$, biaxial smectic and smectic-$C$ phases. Two different yet related formulations are employed. One…
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools…
Nonequilibrium steady states in an open system connecting two reservoirs of platelike colloidal particles are investigated by means of a recently proposed phenomenological dynamic density functional theory [M. Bier and R. van Roij, Phys.…
We present theoretical and numerical studies on stiff, linear polyelectrolytes within the framework of the cell model. We first review analytical results obtained on a mean-field Poisson-Boltzmann level, and then use molecular dynamics…
Nematic elastomers are a particular class of liquid crystal elastomers (LCEs) that exhibit both liquid-crystalline order and rubber (entropic) elasticity. This combination makes them stimuli-responsive soft materials with a number of…
We determine the elastic moduli of two-dimensional assemblies of disks by computer simulations. The disks interact through elastic contact forces, that oppose the relative displacement at the contact points by means of a normal and a…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
We study DC and AC electrophoresis of silica micro and nanorods in a thin film of a nematic liquid crystal. These particles induce virtual topological defects and also demonstrate nontrivial electrophoresis in a nematic liquid crystal. We…
The hydrodynamic stresses created by active particles can destabilise orientational order present in the system. This is manifested, for example, by the appearance of a bend instability in active nematics or in quasi-2-dimensional living…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…
In this work, the uncertainties in the dielectric constants of polar liquids, computed using molecular dynamics (MD) simulations, are compared for two different calculations schemes. Expressions of the uncertainty are derived for the…