相关论文: Polymorphism of syndiotactic polystyrene crystals …
Photonic space time crystals (PSTCs) are emerging materials characterized by periodic variations in electromagnetic parameters with respect to both space and time. To date, research on PSTCs remains theoretical, with no practical…
The step-growth polymerisation of a mixture of arbitrary-functional monomers is viewed as a time-continuos random graph process with degree bounds that are not necessarily the same for different vertices. The sequence of degree bounds acts…
We review recent results from computer simulation studies of polymer glasses, from chain dynamics around the glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations…
The thermodynamic behavior of collapse transition in a fully flexible coarse-grained model of energy polydisperse polymer (EPP), a statistical model of random heteropolymer, is investigated in an implicit solvent by means of molecular…
Polymorphism, the phenomenon that a species can exist in many discrete forms, is common in nature, such as hair colors in an animal species, flower colors in a tree species, and blood types in humans, etc. In materials science, it refers to…
Crystallisation is an important phenomenon which facilitates the purification as well as structural and bulk phase material characterisation using crystallographic methods. However, different conditions can lead to a vast set of different…
Chalcogenide materials are an important class of phase change material (PCMs) owing to their employment in digital memory solutions. Chalgogenide materials have applications in phase change random access memory (PCRAM) due to their ability…
Polymeric particles are strong candidates for designing artificial materials capable of emulating the complex twisting-based functionality observed in biological systems. In this letter, we provide the first detailed investigation of the…
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polymorphism is of paramount importance for a variety of…
We use specialized Monte Carlo simulation methods and moment free energy calculations to provide conclusive evidence that dense polydisperse spheres at equilibrium demix into coexisting fcc phases, with more phases appearing as the spread…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
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…
A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
We study physical implications of general CP symmetry including CP-like symmetry. Various scattering amplitudes of CP asymmetry are calculated in CP-like symmetric models. We explicitly show that the CP-like transformation leads to a…
Pristine and organoclay modified polycarbonate/polystyrene (PC/PS) blends are prepared using melt-mixing technique. These blends are characterized for their morphology, structural, thermal and mechanical properties. Though our FTIR and XRD…
In detailed microcanonical analyses of densities of states obtained by extensive multicanonical Monte Carlo computer simulations, we investigate the caloric properties of conformational transitions adsorbing polymers experience near…
We study a model of interacting particles in two dimensions to address the relation between crystal-crystal transformations and pressure-induced amorphization. On increasing pressure at very low temperature, our model undergoes a…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
Hard convex polyhedra, idealized models for anisotropic colloids and nanoparticles, are known to form variety of orientational phases despite the regular arrangement of particles in the crystalline assemblies. Based on the orientational…