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This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study…
We report three-dimensional particle mechanics static calculations that predict the microstructure evolution during die-compaction of elastic spherical particles up to relative densities close to one. We employ a nonlocal contact…
Aqueous suspension of nanoclay Laponite undergoes structural evolution as a function of time, which enhances its elasticity and relaxation time. In this work we employ effective time approach to investigate long term relaxation dynamics by…
Depletion forces and macromolecular crowding govern the structure and function of biopolymers in biological cells and the properties of polymer nanocomposite materials. To isolate and analyze the influence of polymer shape fluctuations and…
The self-assembly of copolymeric vesicles and micelles in micromixers is studied by External Potential Dynamics (EPD) simulations -- a dynamic density functional approach that explicitly accounts for the polymer architecture both at the…
The emergence of nanoscience has increased the importance of experiments able to probe the very local structure of materials, especially for disordered and heterogeneous systems. This is technologically important; for example, the nanoscale…
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement influences the scaling behavior of the global relaxation…
Characteristics of relaxed density profile and conformation of polymer chains are studied by a Monte Carlo simulation on a discrete lattice in three dimensions using different segmental (kink-jump $K$, crank-shaft $C$, reptation $R$)…
Small-scale plasticity and creep behavior of a Zr-based BMG were investigated using nanoindentation. Four load functions, differing only in hold times of 0, 10, 30, and 60 seconds at peak load, were applied. Results indicate spatially…
We probe the temperature dependence of friction at the interface between a glassy poly(methylmethacrylate) lens and a flat substrate coated with a methyl-terminated self-assembled monolayer. The monolayer exhibits density defects which act…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
By applying local primitive path and Rouse modes analysis we study the chains conformations, local dynamics and viscosity of a model polymer melt in a polymer-wall interface. We establish that the presence of a repulsive wall leads to…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
Molecular Dynamics (MD) simulations are presented for a coarse-grained bead-spring model of ring polymer brushes under compression. Flexible polymer brushes are always disordered during compression, whereas semiflexible brushes tend to be…
Ladder polymers, known for their rigid, ladder-like structures, exhibit exceptional thermal stability and mechanical strength, positioning them as candidates for advanced applications. However, accurately determining their structure from…
By means of molecular dynamics simulations we investigate the formation of single-chain nanoparticles through intramolecular cross-linking of polymer chains, in the presence of their precursors acting as purely steric crowders in…
We investigate the near-surface relaxation of freestanding atactic \glsdesc{ps} films with molecular dynamics simulations. As in previous coarse-grained simulations, relaxation times for backbone segments and phenyl rings are linked to…
Studies of nanoparticle-based optical matter have only considered spherical constituents. Yet nanoparticles with other shapes are expected to have different local electromagnetic field distributions and therefore interactions with neighbors…
Frontal polymerization is a promising energy-saving method for rapid fabrication of polymer components with good mechanical properties. In these systems, a small energy input is sufficient to convert monomers, from a liquid or soft solid…
Understanding how to produce forces using biomolecular building blocks is essential for the development of adaptive synthetic cells and living materials. Here we ask whether a dynamic polymer system can generate deformation forces in soft…