相关论文: A Theoretical Study on Crystallization of Polyethy…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…
We investigate the presence of topological twistons in crystalline polyethylene. We describe crystalline polyethylene with a model that couples the torsional and longitudinal degrees of freedom of the polymeric chain by means of a system of…
Structural rearrangement of polystyrene colloidal crystals under dry sintering conditions has been revealed by in situ grazing incidence X-ray scattering. Measured diffraction patterns were analysed using distorted wave Born approximation…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
We revisit the fundamental problem of liquid-liquid dewetting and perform a detailed comparison of theoretical predictions based on thin-film models with experimental measurements obtained by atomic force microscopy (AFM). Specifically, we…
The extensive application of surfactants motivates comprehensive and predictive theoretical studies that improve our understanding of the behaviour of these complex systems. In this study, an expression for the elastic free-energy density…
Free electron approximation for electron states in poly($p$-phenylene vinylene) and other conjugated systems is developed. It provides simple and clear analytical expressions for energies of electron states and for wave functions. The…
A physics-based analytical model describing the phase transition from crystalline to conformationally disordered (condis) crystalline phase is developed. In the model, the free energy is written as a function of temperature and the lattice…
Molecular simulations of polymer rely on accurate force fields to describe the inter-atomic interactions. In this work, we use first-principles density functional theory (DFT) calculations to parameterize a united-atom force field for…
Single-chain elasticity of polyethylene at $\theta$ point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in continuous space. The elasticity law together with the…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
This article presents two measurement techniques to determine the diameter of a single dust particle during plasma operation. Using long-distance microscopy (LDM), the particle is imaged from outside the plasma chamber. In combination with…
The development of polymer blends has emerged as a strategic approach for designing multifunctional materials with enhanced tailored characteristics. Current work investigates and reports for the first time, the structure-property…
In the present work, crystallization in melts and poor-solvent solutions of semiflexible polymers with different concentration was studied by means of dissipative particle dynamics simulation technique. We use a coarse-grained polymer model…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Monte Carlo computer simulations are used to study the conformational free energy of a folded polymer confined to a long cylindrical tube. The polymer is modeled as a hard-sphere chain. Its conformational free energy $F$ is measured as a…
Achieving superior polymeric components through additive manufacturing (AM) relies on precise control of rheology. One key rheological property particularly relevant to AM is melt viscosity ($\eta$). Melt viscosity is influenced by polymer…
Recrystallization is a phenomenon in which a plastically deformed polycrystalline microstructure with a high dislocation density transforms into another that has low dislocation density. This evolution is driven by the stored energy in…
Inspired by recent experiments and simulations on pattern formation in biomolecules by optical tweezers, a theoretical description based on reference interaction site model (RISM) integral equation method is developed to calculate the…