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We report results from a molecular dynamics (MD) simulation on the conformations of a long flexible polyelectrolyte complexed to a charged sphere, \textit{both negatively charged}, in the presence of neutralizing counterions in the strong…
Poly-N-isopropylacrylamide (PNIPAM) phase diagram is explored in a wide range of temperature and pressure using extensive all-atom molecular dynamics simulations. By exploiting a simple model of an atactic linear polymer chain, we provide…
Polymer light-emitting devices were fabricated utilizing plasma polymerized thin films as emissive layers. These conjugated polymer films were prepared by RF Plasma Enhanced Chemical Vapor Deposition (PECVD) using naphthalene as monomer.…
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
We present a kinetic model of crystal growth of polymers of finite molecular weight. Experiments help to classify polymer crystallization broadly into two kinetic regimes. One is observed in melts or in high molar mass polymer solutions and…
The structural arrest of a polymeric suspension might be driven by an increase of the cross--linker concentration, that drives the gel transition, as well as by an increase of the polymer density, that induces a glass transition. These…
Experimental results from mechanical viscoelastic as well as dielectric relaxation times were compared to theoretical expectations utilizing polymer scaling theory. Viscoelastic relaxation of a hydrogel at 33% relative humidity fabricated…
We present a simple analytical theory of flexible polymer chain dissolved in a good solvent, carrying permanent freely oriented dipoles on the monomers. We take into account the dipole correlations within the random phase approximation…
We present a new method that successfully predicts the glass transition temperature $T_{\! \textrm{g}}$ of polymers based on their monomer structure. The model combines ideas from Group Additive Properties (GAP) and Quantitative Structure…
The one-loop polarization function of graphene has been calculated at zero temperature for arbitrary wavevector, frequency, chemical potential (doping), and band gap. The result is expressed in terms of elementary functions and is used to…
Poly(ethylene oxide) is an important polymer with many applications, e.g., as solid-state electrolyte in batteries. Its relaxation dynamics, characterizing its molecular and submolecular motions, which is relevant for many of these…
Recent experimental results suggest that the E. coli chromosome feels a self-attracting interaction of osmotic origin, and is condensed in foci by bridging interactions. Motivated by these findings, we explore a generic modeling framework…
A Monte Carlo (MC) simulation method based on the Gillespie algorithm is developed for the polymerization of branched polyetherimides from two back-bone monomers [4,4'-bisphenol A dianhydride (BPADA) and m-phenylenediamine (MPD)], a chain…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Additive manufacturing, called 3D printing, starts to play an unprecedented role in developing many applications in industrial or personalized products. The conductive composite structures require additional treatment to achieve an…
Heavy quarks are effective probes to study the properties of the quark-gluon plasma (QGP) produced in ultra-relativistic heavy-ion collisions. In this contribution, the latest results on open heavy-flavour production in pp and Pb-Pb…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
We develop a new quantitative molecular theory of liquid-phase dipolar polymer gels. We model monomer units of the polymer network as a couple of charged sites separated by a fluctuating distance. For the first time, within the random phase…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
Nanocellular polyetherimide exhibits significant improvements in mechanical properties like toughness and impact resistance, commonly associated with the presence of nanoporosity. However, this work demonstrates these enhancements, often…