Development of hybrid coarse-grained atomistic models for rapid assessment of local structuring of polymeric semiconductors

Decades of work in the field of computational study of semiconducting polymers using atomistic models illustrate the challenges of generating equilibrated models for this class of materials. While adopting a...

Enhanced scavenging of a minor component from mixtures of two immiscible liquids by hollow polymer microgels

Hollow soft nanoparticles are known to be highly perspective containers with high absorption capacity of various substances. In particular, this feature can be applied in terms of solvents separation on...

Post-synthetic modification and chemical modulation of ZIF-8 MOF using 3-mercaptopropionic acid (MPA): a study on thermodynamic and kinetic aspects

We hereby report on thermodynamic and kinetic aspects of ZIF-8 MOF synthesis from methanolic solutions of precursors and 3-mercaptopropionic acid (MPA) acting as chemical modifying agent. MPA bears great interest...

Following the Crystal Growth of Anthradithiophenes through Atomistic Molecular Dynamics Simulations and Graph Characterization

While organic semiconductors (OSC) offer distinctive features for several electronic and optical technologies, questions remain as to how the chemistries of the molecular building blocks impact material nucleation and growth...

Insertion free energy of PAP[5] water channels into block copolymer membranes

Biomimetic water channels embedded in copolymer membranes are promising candidates for next-generation desalination materials. Peptide appended pillar[5]arene (PAP[5]) is one such synthetic channel, which transports water at a rate comparable...

Lithium polysulfide conformer analysis in ether-based solvents for Li-S batteries

A fundamental understanding of polysulfide conformers in commonly (ether-based) solvents used in prototype lithium-sulfur batteries is mandatory to push the technology towards practical applications. In this work, Molecular Dynamics (MD)...

Design and Engineering of Neuroglobin to Catalyze the Synthesis of Indigo and Derivatives for Textile Dyeing

The old dye indigo is still demanded worldwide, whereas chemical synthesis of indigo may cause environmental problems. Alternatively, the biosynthesis of indigo is an eco-friendly approach. In this study, by...