相关论文: Depletion potential in hard sphere fluids
By using the Debye screened potential a generalized version of Newton's Shell Theorem is developed and analytical equations are derived to calculate i) the potential of a charged sphere surrounded by electrolyte, ii) the potential of two…
The structural and thermodynamic properties of mixtures of colloidal spheres and non-adsorbing polymer chains are studied within a novel general two-component macromolecular liquid state approach applicable for all size asymmetry ratios.…
The coupling-parameter method, whereby an extra particle is progressively coupled to the rest of the particles, is applied to the sticky-hard-sphere fluid to obtain its equation of state in the so-called chemical-potential route ($\mu$…
The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to…
We study the general properties of dissipative fluid distributions endowed with hyperbolical symmetry. Their physical properties are analyzed in detail. It is shown that the energy density is necessarily negative and the fluid distribution…
We have developed a method to calculate the hydration of hydrophobic solutes by the fundamental measure theory. This method allows us to carry out calculations of the density profile and the hydration energy for hydrophobic molecules. An…
We consider a binary system of small and large spheres of finite size in a continuous medium interacting via a non-negative potential. We work in the canonical ensemble and compute upper and lower bound for the free energy at finite and…
The depletion interaction between two parallel repulsive walls confining a dilute solution of long and flexible polymer chains is studied by field-theoretic methods. Special attention is paid to self-avoidance between chain monomers…
We report on three topics on finite density simulations: (i) the derivative method for hadronic quantities, (ii) phase fluctuations in the vicinity of the critical temperature and (iii) the density of states method at finite isospin…
We discuss the high density behavior of a system of hard spheres of diameter d on the hypercubic lattice of dimension n, in the limit n -> oo, d -> oo, d/n=delta. The problem is relevant for coding theory. We find a solution to the…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…
It has recently been shown that a free energy for Baxter's sticky hard sphere fluid is uniquely defined within the framework of fundamental measure theory (FMT) for the inhomogeneous hard sphere fluid, provided that it obeys scaled-particle…
We calculate the second and third virial coefficients of the effective sphere-sphere interaction due to polymer depletion. By utilizing the anisotropy of a typical polymer conformation, we can consider polymers that are roughly the same…
Density scaling has a rich history in density functional theory, providing exact conditions for use in the construction of ever more accurate approximations to the unknown exchange-correlation functional. We define a conjugate potential…
Macromolecular solubility in solvent mixtures often exhibit striking and paradoxical nature. For example, when two well miscible poor solvents for a given polymer are mixed together, the same polymer may swell within intermediate mixing…
The immersed boundary method is a mathematical formulation and numerical method for solving fluid-structure interaction problems. For many biological problems, such as models that include the cell membrane, the immersed structure is a…
We show that the formal procedure of integrating out the degrees of freedom of the small spheres in a binary hard-sphere mixture works equally well for non-additive as it does for additive mixtures. For highly asymmetric mixtures (small…
The demixing transition of a binary fluid mixture of additive hard spheres is analyzed for different size asymmetries by starting from the exact low-density expansion of the pressure. Already within the second virial approximation the fluid…
Fluid deformable surfaces show a solid-fluid duality which establishes a tight interplay between tangential flow and surface deformation. We derive the governing equations as a thin film limit and provide a general numerical approach for…