Related papers: Thermodynamic perturbation theory for self-assembl…
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to $L=\sigma$ and the molecule is free to adopt any configuration.…
In the present study we are performing simulation of simple model of two patch colloidal particles undergoing irreversible diffusion limited cluster aggregation using patchy Brownian cluster dynamics. In addition to the irreversible…
We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter…
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…
Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and…
We propose to increase the superconducting transition temperature Tc of strongly correlated materials by designing heterostructures which exhibit a high pairing energy as a result of magnetic fluctuations. More precisely, applying an…
Inverse Patchy Colloids (IPCs) differ from conventional patchy particles because their patches repel (rather than attract) each other and attract (rather than repel) the part of the colloidal surface that is free of patches. These…
Herein, we describe new methods to produce colloidal particle chains of three stiffness regimes that can be observed on a single-particle level, that is, on the level of the monomers that make up the chain; the chains can even be observed…
Quantum-disordering a discrete-symmetry breaking state by condensing domain-walls can lead to a trivial symmetric insulator state. In this work, we show that if we bind a 1D representation of the symmetry (such as a charge) to the…
Despite the long-recognized fact that chemical structure and specific interactions greatly influence the thermodynamic properties of polymer systems, a predictive molecular theory that enables systematically addressing the role of chemical…
We investigate the effect of macromolecular crowding on protein folding, using purely repulsive crowding particles and a self-organizing polymer model of protein folding. We find that the thermodynamics of folding for typical alpha-, beta-…
Computation of the properties of associative fluids with the particles highly anisotropic in shape, using multi-density perturbation theory of Wertheim, has long been a challenge. We propose a simple and efficient scheme that allow us to…
Patchy particles are a class of colloids with functionalized surfaces. Through surface functionalization, the strength and directionality of the colloidal interactions are tunable allowing control over coordination of the particle.…
The thermodynamics of a quantum system of layers containing perpendicularly oriented dipolar molecules is studied within an oscillator approximation for both bosonic and fermionic species. The system is assumed to be built from chains with…
Inverse patchy colloids are nano- to micro-scale particles with a surface divided into differently charged regions. This class of colloids combines directional, selective bonding with a relatively simple particle design: owing to the…
The high-transition-temperature (high-Tc) superconductivity discovered recently in iron pnictides is analyzed within a perturbation theory. Specifically, the probable pairing symmetry, the doping dependence of the transition temperature and…
We address the problem of the vapor-liquid phase transition in the restricted primitive model (RPM) using Wertheim's statistical associating fluid theory to capture the effects of ion pairing which dominate the low-temperature vapor phase.…
We extended and corrected Mott's two-band model for the composition-dependence of thermal and electrical conductivity in binary metal alloys based on high-throughput time-domain thermoreflectance (TDTR) measurements on diffusion multiples…
We theoretically study the polarizability and the interactions of neutral complexes consisting of a semi-flexible polyelectrolyte adsorbed onto an oppositely charged spherical colloid. In the systems we studied, the bending energy of the…