The spatial dimensions and the stiffness (characteristic ratio, C∞) of polymer chains are intimately related to key macroscopic properties such as the plateau modulus and the melt viscosity. Furthermore, these molecular features are very important in the selection and...
We propose an unequivocal top-down strategy to build state independent coarse-grained force fields based on the homonuclear Mie chain model. Then, this approach is applied to predict thermophysical properties (equilibrium, interfacial and transport) of nonassociating...
We present results from very long (on the order of several microseconds) atomistic molecular dynamics (MD) simulations for the density, microscopic structure, conformation, and local and segmental dynamics of pure, strictly monodisperse ring and linear poly(ethylene...
IrO2 is a key material for photocatalytic applications as water oxidation catalyst. Despite its increasing interest, little is known about its molecular structure and reactivity. In this study, the surface properties of stoichiometric rutile IrO2 are investigated by...
The liquid range and applicability of deep eutectic solvents (DESs) are determined by their physicochemical properties. In this work, the physicochemical properties of glycolic acid:proline and malic acid:proline were evaluated experimentally and with MD simulations...