Related papers: Phase coexistence in thermo-responsive PNIPAM hydr…
Stimulus-induced volumetric phase transition in gels may be potentially exploited for various bio-engineering and mechanical engineering applications. Since the discovery of the phenomenon in the 1970s, extensive experimental research has…
The dynamical properties of entangled polymers originate from the dynamic constraints due to the uncrossability between polymer chains. We propose a highly coarse-grained simulation model with transient bonds for such dynamically…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
Three series of tensile relaxation tests are performed on isotactic polypropylene at room temperature in the vicinity of the yield point. In the first series of experiments, injection-molded samples are used without thermal pre-treatment.…
As interest in sustainable materials grows, paper is being reimagined as a multifunctional substrate with significant potential for future technologies for innovative, environmentally friendly solutions. This study investigates the swelling…
We study the nonequilibrium kinetics during the coil-globule transition of a flexible polymer chain with active beads after a quench from good to poor solvent condition using molecular dynamics simulation. Activity for each bead is…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
We study the electronic properties of a linear trans-polyacetylene (tPA) molecule capacitively coupled to an external gate voltage $V_g$ of width $d$. We describe this system using the Takayama-Lin-Liu-Maki (TLM) model in the continuum, and…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
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…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
Collapse of the polypeptide backbone is an integral part of protein folding. Using polyglycine as a probe, we explore the nonequilibrium pathways of protein collapse in water. We find that the collapse depends on the competition between…
When non-adsorbing polymers are added to an isotropic suspension of rod-like colloids, the colloids effectively attract each other via depletion forces. We performed Monte Carlo simulations to study the phase diagram of such rod-polymer…
Finding new ways to tune the behavior of thermoresponsive microgels in bulk and confined at 2D liquid interfaces is key to achieve a deeper understanding and control of these smart materials. We studied the interaction of positively charged…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
To overcome the inherent inefficiencies of traditional trial-and-error materials discovery, the scientific community is increasingly developing autonomous laboratories that integrate data-driven decision-making into closed-loop experimental…
We employ small-angle X-ray and dynamic light scattering to investigate the microscopic structure and dynamics of dense suspensions of ultra-low crosslinked (ULC) poly(N-isopropylacrylamide) (PNIPAM) microgels. By probing the supercooled…
Dynamics of various biological filaments can be understood within the framework of active polymer models. Here we consider a bead-spring model for a flexible polymer chain in which the active interaction among the beads is introduced via an…
A lattice model of a hetero-polymer with random hydrophilic-hydrophobic charges interacting with the solvent is introduced, whose continnuum counterpart has been proposed by T. Garel, L. Leibler and H. Orland {J. Phys. II France 4, 2139…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…