相关论文: Numerical Study of Cleavable Bond-Modified Polyeth…
Polysaccharides are semi-flexible polymers composed of sugar residues with a myriad of important functions including structural support, energy storage and immunogenicity. The local conformation of such chains is a crucial factor governing…
The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
Photoactive liquid crystal elastomers are polymer networks of liquid crystal mesogens embedded with chromophores like azobenzene. They undergo large deformation when illuminated by light of a certain wavelength through photochemical…
We investigate the effect of annealed disorder on the mechanical properties and plasticity of a modeled amorphous solid by introducing a small fraction of heavy impurities into the material which resembles real experimental systems. The…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
Fully bioresorbable polymer matrix composites have long been considered as potential orthopaedic implant materials, however their combination of mechanical strength, stiffness, ductility and bioresorbability is also attractive for cardiac…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
Hyperelastic materials models are well established to describe the non-linear stress-strain relations of elastomers. In this paper, a polyurethane adhesive is considered as an exemplary material and subjected to tensile, compressive and…
Polymers are among the most important materials in the modern society being found almost in every activity of our daily life. Understanding their chemical and physical properties lead to improvements of their usage. The correlation…
Understanding interfacial heat transfer between polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to…
As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as…
We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and…
Molecular dynamics simulation of a generic polymer model is applied to study melts of polymers with different types of intrinsic stiffness. Important static observables of the single chain such as gyration radius or persistence length are…
In this study, we delve into the intricacies of elastoviscoplastic (EVP) fluids, particularly focusing on how polymer additives influence their extensional behavior. Our findings reveal that polymer additives significantly alter the…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
Predicting the chemical resistance of polymers to organic solvents is a longstanding challenge in materials science, with significant implications for sustainable materials design and industrial applications. Here, we address the need for…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
The properties of semiflexible polymers tethered by one end to an impenetrable wall and exposed to oscillatory shear flow are investigated by mesoscale simulations. A polymer, confined in two dimensions, is described by a linear bead-spring…