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Polymers adopt extended coil and compact globule states according to the balance between entropy and interaction energies. The transition of a polymer between an extended coil state and compact globule state can be induced by changing…
A novel fully bio-based Poly (Glycerol-Itaconic acid) (PGI) was designed and highly efficiently synthesized by solvent-free polycondensation. The Poly (ethylene glycol) (PEG) was used as the phase change materials (PCM) working substance…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
Under pressure, carbon monoxide (CO) transforms into a polymer that can be recovered to ambient conditions. While this transformation can occur without additional stimuli, experimental observations have shown that laser irradiation can…
Controlling the degradation rates of polymers is crucial for their application in tissue engineering or to achieve degradation of the polymers in the wastewater purification. As hydrophobic polyesters often exhibit very slow degradation…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Electrostatic interactions in polymeric systems are responsible for a wide range of liquid-liquid phase transitions that are of importance for biology and materials science. Such transitions are referred to as complex coacervation, and…
Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…
Understanding the concept of rheology in polymer melts with dissolved gases like CO2 is crucial in development of high quality polymer foams which are commonly manufactured by foam extrusion processes. The crystallization and rheological…
We present a simple reaction kinetics model to describe the polymer synthesis used by Lusignan et al. (PRE, 60, 5657, 1999) to produce randomly branched polymers in the vulcanization class. Numerical solution of the rate equations gives…
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…
Chemical structure has been long recognized to greatly influence polymer glass formation, but a general molecular theory that predicts how chemical structure determines the properties of glass-forming polymers has been slow to develop.…
This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…
For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review…
For reproducing the anomalous -- i.e., sub- or super-diffusive -- behavior in some stochastic dynamical systems, the Generalized Langevin Equation (GLE) has gained considerable popularity in recent years. Motivated by the question whether…
Nanomaterials have been actively pursued for biological and medical applications in recent years. Here, we report the synthesis of several new poly(ethylene glycol) grafted branched-polymers for functionalization of various nanomaterials…
We present a numerical study of polyelectrolytes electrophoresing in free solution while squeezed by an axisymmetric confinement force transverse to their net displacement. Hybrid multi-particle collision dynamics and molecular dynamics…
Iron oxide nanoparticles were prepared by sol -gel process. Insitu polymerization of pyrrole monomer in the presence of oxygen in iron oxide ethanol suspension resulted in a iron oxide - polypyrrole nanocomposite. The structure and magnetic…
The recent discovery of magic angle twisted bilayer graphene (MATBG), in which two sheets of monolayer graphene are precisely stacked to a specific angle, has opened up a plethora of new opportunities in the field of topology,…
We develop a first-principle equation of state of salt-free polyelectrolyte solution in the limit of infinitely long flexible polymer chains in the framework of a field-theoretical formalism beyond the linear Debye-Hueckel theory and…