相关论文: Polymorphism of syndiotactic polystyrene crystals …
Particle-based shape modeling (PSM) is a family of approaches that automatically quantifies shape variability across anatomical cohorts by positioning particles (pseudo landmarks) on shape surfaces in a consistent configuration. Recent…
Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard…
The development of the crystallinity and of the crystallographic orientation of isotactic polypropylene (iPP) during rolling deformation and subsequent heat treatment is studied. The experiments are conducted by using X-ray diffraction with…
$\require{mediawiki-texvc}$The locally non-centrosymmetric superconductor SrPtAs is proposed to host a topological chiral $d$-wave state, but experimental reports have been limited to polycrystalline samples. Here we report the synthesis of…
Using molecular dynamics simulations of a tangent-soft-sphere bead-spring polymer model, we examine the degree to which semiflexible polymer melts solidify at isostaticity. Flexible and stiff chains crystallize when they are isostatic as…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
The role of polymorphisms in determining the complexity of constraint satisfaction problems is well established. In this context we study the stability of CSP complexity and polymorphism properties under some basic graph theoretic…
Star polymer is a typical nonlinear macromolecule possessing special thermodynamic behaviors for the existence of a jointing point. The thermodynamic transitions of a single star polymer are systematically studied with bond fluctuation…
Elastin-like polypeptides (ELPs) undergo a sharp solubility transition from low temperature solvated phases to coacervates at elevated temperatures, driven by the increased strength of hydrophobic interactions at higher temperatures. The…
In this paper, we investigate the geometric phase (GP) acquired by two-mode mixed squeezed-coherent states (SCSs) during unitary cyclic evolution, focusing on the influence of squeezing parameters and classical weight. We analyze the GP for…
One of the most widely used active materials for phase-change memories (PCM), the ternary stoichiometric compound Ge$_2$Sb$_2$Te$_5$ (GST), has a low crystallization temperature of around 150$^\circ$C. One solution to achieve higher…
We give a consistent definition of generalised CP transformations in the context of discrete flavour symmetries. Non-trivial consistency conditions imply that every generalised CP transformation can be interpreted as a representation of an…
The formation of chain-folded structures from the melt is observed in molecular dynamics simulations resembling the lamellae of polymer crystals. Crystallization and subsequent melting temperatures are related linearly to the inverse…
Polymorphism contributes to the diversity of nature, so that even materials having identical chemical compositions exhibit variations in properties because of different lattice symmetries. Thus, if stacked together into multilayers,…
Recent DFT (density functional theory) simulations showed that metals have a hitherto overlooked symmetry termed "hidden scale invariance" [Hummel {\em et al.}, Phys. Rev. B {\bf{92}}, 174116 (2015)]. According to isomorph theory, this…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
Triply-periodic networks are among the most complex and functionally valuable self-assembled morphologies, yet they form in nearly every class of biological and synthetic soft matter building blocks. In contrast to simpler assembly motifs…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Controlling the polymorph formation in organic semiconductor thin films by the choice of substrate and deposition temperature is a key factor for targeted device performance. Small molecular semiconductors such as the quadrupolar…