Metallo-oxide (MO)-based bioinorganic nanocomposites promise unique structures,
physicochemical properties, and novel biochemical functionalities, and within the past …

Humidity sensing is of great significance in agriculture, pharmaceutical, medical,
environmental, etc. Among various types of materials, semiconductor metal oxides (SMOs) …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, develo** and optimizing material properties. Methods based on the principles …

We show here that MOF-5, a sample Zn-based MOF, can uniquely transform into distinct zinc
oxide nanostructures. Inspired by the interconversion synthesis of zeolites, we converted …

Solvents are crucial components in specialty chemical and pharmaceutical industries and in
electrochemical and photoelectrochemical processes, and are increasingly being used in …

Atomistic simulations are increasingly important in scientific and engineering applications.
However, the chosen force field affects the simulation results, sometimes significantly. In this …

Interest in microporous materials has risen in recent years, as they offer a confined
environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (CSH) …

In this work, we present the parametrization of Ca–O/H interactions within the reactive force
field ReaxFF, and its application to study the hydration of calcium oxide surface. The force …

The dynamics of water confined to mesoporous regions in minerals such as swelling clays
and zeolites is fundamental to a wide range of resource management issues impacting …

A chemiresistive humidity sensor based on chitosan (CS)/zinc oxide/single-walled carbon
nanotube (SWCNT) composite was developed. The sensor film was characterized by …