This manuscript reports on the modulation of the photoreactivity of a series of chromones, also known as benzo-γ-pyrones, by absorption into a porous self-assembled host formed from phenylethynylene bis-urea macrocycles. Chromone and four derivatives namely...
The kinetics and thermodynamics of thermal decomposition of naphthalene and several mono- and dimethylnaphathalene derivatives have been established through reactive molecular dynamics simulations using ReaxFF. These results were compared to previous theoretical and...
The objectives of this molecular dynamics study are to simulate the asphalt model using the common components from the references, and to predict the physical properties of asphalt material. The asphalt model consists of three components: the asphaltene, aromatic, and...
Results are presented for the density, free volume, self-diffusion, structure, and conformation of short linear and cyclic n-alkanes in their own melt and in blends at equal carbon number from detailed atomistic molecular dynamics (MD) simulations in the...
In this paper, the influence of acetylene chemisorption on the equilibrium distribution of atoms in the (111) surface layer of Pd–Ag alloys is studied. All possible surface layer compositions are considered from a statistical mechanics based model with parameters...
Copolyesters are a subset of polymers that have the desirable properties of strength and clarity while retaining chemical resistance, and are thus potential candidates for enhancing the impact resistance of soda-lime glass. Adhesion between the polymer and the glass...
Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and...
We have performed molecular dynamics (MD) simulations of melt systems consisting of a small number of long ring poly(ethylene oxide) (PEO) probes immersed in a host matrix of linear PEO chains and have studied their microscopic dynamics and topology as a function of...
The transport properties of wax and water mixtures under confinement and particularly inside catalyst nanopores is a topic of significant interest for the petrochemical industry. These mixtures are the products of the Gas-To-Liquids (GTL) process through the...
The solubility and diffusivity of CO2 in a series of 1-alkyl-3methylimidazolium tricyanomethanide ionic liquids ([Cnmim][TCM] with n = 2, 4, 6, 7, 8; ILs) was studied using a magnetic suspension balance at temperatures ranging from 298 to 353 K and pressures up to 2...