相关论文: A Theoretical Study on Crystallization of Polyethy…
We have studied the structure and free energy landscape of a semi-flexible lattice-polymer in the presence of a surface. At low temperatures coexistence of two-dimensional integer-folded crystals is observed. As the temperature is increased…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
Plausibility is a formalization of exact tests for parametric models and generalizes procedures such as Fisher's exact test. The resulting tests are based on cumulative probabilities of the probability density function and evaluate…
Based upon kinetic Monte Carlo simulations of crystallization in a simple polymer model we present a new picture of the mechanism by which the thickness of lamellar polymer crystals is constrained to a value close to the minimum…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
The structure of flexible polymers endgrafted in cylindrical pores of diameter D is studied as a function of chain length N and grafting density \sigma, assuming good solvent conditions. A phenomenological scaling theory, describing the…
The self-assembly of submerged cold-plasma-treated polyethylene beads is reported. The plasma-treated immersed millimetrically-sized polyethylene beads formed well-ordered 2D quasi-crystalline structures. The submerged floating of light…
Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
A novel hybrid method based on Mie theory and the Discrete Dipole Approximation (DDA) was developed to study the microscopic parameters governing the optical response of tunable photonic crystals (PC). The method is based on a two-step…
Molecular Dynamics (MD) simulation is carried out to examine the effect of particle confinement on the pressure of 3D Yukawa gas. Confinement effects are taken into account by using perfectly reflecting boundary condition in MD simulations.…
This study investigates the crystallization and self-assembly phenomena of polyacrylamide (PAM) solutions during evaporation. While traditional thin-film fabrication methods such as spin coating and drop casting are commonly used, this…
Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While stress-strain curves for a wide range of temperature can be fit to the functional form predicted by entropic network models, many other…
Wigner crystallization of free electrons at room temperature is explored for a new class of metallic ultrathin (transdimensional) materials whose properties can be controlled by their thickness. Our calculations of the critical electron…
We propose a new approach for calculating the change of the absorption spectrum of a molecule when moved from the gas phase to a crystalline morphology. The so-called gas-to-crystal shift $\Delta{\cal E}_m$ is mainly caused by dispersion…
For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a…
The scaling behavior of a directed polymer in a two-dimensional (2D) random potential under confining force is investigated. The energy of a polymer with configuration $\{y(x)\}$ is given by $H\big(\{y(x)\}\big) = \sum_{x=1}^N \exyx +…
We review the literature on scaled particle theory (SPT) and its extensions and discuss results applied to describe the thermodynamics of hard particle mixtures. After explaining the basic concepts of scaled particle theory to compute the…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…