Microporous carbide-derived carbons are an important structural class for various technological applications. We present two possible strategies based on molecular dynamics simulations for modeling microporous amorphous carbon. In addition, we have investigated the...

Water-in-oil microemulsions with biocompatible components were formulated to be used as carriers of natural antioxidants, such as hydroxytyrosol (HT) and gallic acid (GA). The system was composed of a mixture of natural surfactants, lecithin and monoglycerides, medium...

Shale gas is an unconventional source of energy, which has attracted a lot of attention during the last years. Kerogen is a prime constituent of shale formations and plays a crucial role in shale gas technology. Significant experimental effort in the study of shales...

We present a reliable simulation strategy for estimating the surface tension, the work of adhesion, and all related macroscopic work functions of fluid/vacuum and fluid/solid interfaces, directly from the atomic-level stresses in the system. Our methodology employs...

Atomistic simulations have been very useful for predicting the viscoelastic properties of polymers but face great difficulties in accessing the dynamics of dense, well entangled long-chain melts with relaxation times longer than μs due to the high computational cost...

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...