相关论文: On the equation of state of a dense columnar liqui…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

A closed virial equation-of-state for the low density fluid phase of hard disks is obtained from the known virial coefficients. The equation exhibits 6-figure accuracy for the thermodynamic (MD) pressure up to the reduced number density ~…

We turn the long time puzzle of the free volume, known for its highly irregular form, into exact analytical formulae and develop statistical mechanics of the hard disk model. The free volume is exactly expressed in terms of the intersection…

The one-body free volume, which determines the entropy of a hard disk system, has extensive (cavity) and intensive (cell) contributions. So far these contributions have not been unified and considered separately. The presented theory…

We report large-scale computer simulations of the hard-disk system at high densities in the region of the melting transition. Our simulations reproduce the equation of state, previously obtained using the event-chain Monte Carlo algorithm,…

We use video microscopy to study a two-dimensional (2D) model fluid of charged colloidal particles suspended in water and compute the pressure from the measured particle configurations. Direct experimental control over the particle density…

In the wake of previous studies on the rattling-and-jumping diffusion in smectic liquid crystal phases of colloidal rods, we analyze here for the first time the heterogeneous dynamics in columnar phases. More specifically, we perform…

Systems of hard shapes crystallize due to entropy. How is entropy distributed among translational and rotational microscopic contributions? We answer this question by decomposing thermal fluctuation of crystals of hard hexagons into…

A proposal to link the equation of state of a monocomponent hard-disk fluid to the equation of state of a polydisperse hard-disk mixture is presented. Event-driven molecular dynamics simulations are performed to obtain data for the…

A flaw in the comparison between two different theoretical equations of state for a binary mixture of additive hard disks and Monte Carlo results, as recently reported in C. Barrio and J. R. Solana, Phys. Rev. E 63, 011201 (2001), is…

A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…

Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…

We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…

Among lattice configurations of densely packed hard ellipses, Monte Carlo simulations are used to identify the so-called parallel and diagonal lattices as the two favourable states. The free energies of these two states are computed for…

Positional ordering of a two-dimensional fluid of hard disks is examined in such narrow tubes where only the nearest-neighbor interactions take place. Using the exact transfer-matrix method the transverse and longitudinal pressure…

Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…

While uniform temperature has no effect on equilibrium properties of hard-core systems, its gradient might substantially change their behaviour. In particular, in hard-disk system subject to temperature difference $\Delta T$ disks are…

We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…

Investigating thermodynamic properties of liquid-solid transitions of flexible homopolymers with elastic bonds by means of multicanonical Monte Carlo simulations, we find crystalline conformations that resemble ground-state structures of…

We test the performance of a recently proposed fundamental measure density functional of aligned hard cylinders by calculating the phase diagram of a monodisperse fluid of these particles. We consider all possible liquid crystalline…