相关论文: Divinylglycol, a Glycerol-Based Monomer: Valorizat…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each…
The possibilities to increase the static conductivity of PVC compared to the initial antistatic level, for PVC plasticate obtained with effective plasticizer - a so called modifier of type A, and partial thermal dehydrochlorination for…
Here, we report poly(N-acryloylglycinamide-co-vinyltriazole) p(NAGA-co-VTZ) supramolecular polymer hydrogel doped with activated polypyrrole nanotubes (acPPyNTs) as a high-strength self-healable material for supercapacitors. First, the…
Cellulose nanocrystals (CNC) are naturally-derived nanostructures of growing importance for the production of composites having attractive mechanical properties, and offer improved sustainability over purely petroleum-based alternatives.…
The local segmental and global dynamics of a series of polypropylene glycol / silica nanocomposites were studied using rheometry and mechanical and dielectric spectroscopies. The particles cause substantial changes in the rheology,…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Vesicles self-assembled from amphiphilic diblock copolymers exhibit a wide diversity of behavior upon electroporation, due to competitions between edge, surface and bending energies that drive the system, while different viscous dissipation…
Two distinct effects that polymers exhibit are shear thinning and viscoelasticity. The shear thinning effect is important as the polymers used in chemical enhanced oil recovery usually have this property. We propose a novel approach to…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dynamics to sample polyethylene structures, which we used as…
Thermo-mechanical properties of polymer networks depend on functionality of the monomer precursors -- an association that is frequently exploited in materials science. We use molecular simulations to generate spatial networks from…
Electrically conductive, polymeric materials that maintain their conductivity even when under significant mechanical deformation are needed for actuator electrodes, conformable electromagnetic shielding, stretchable tactile sensors and…
Understanding dynamic and complex interaction of biological membranes with extracellular matrices plays a crucial role in controlling a variety of cell behavior and functions, from cell adhesion and growth to signaling and differentiation.…
Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…
Conjugated polymers can be reversibly doped by electrochemical means. This doping introduces new sub-bandgap optical absorption bands in the polymer while decreasing the bandgap absorption. To study this behavior, we have prepared an…
Glycerol-water mixtures were studied at molar concentrations ranging from $x_\text{gly} = 1$ (pure glycerol) to $x_\text{gly}=0.3$ using shear mechanical spectroscopy. We observed a low frequency mode in neat glycerol, similar to what is…
We present a thorough characterization of the glassy dynamics of three propylene glycols (mono-, di- and trimer) by broadband dielectric spectroscopy. By covering a frequency range of more than 15 decades, we have access to the entire…