# HydroNanoConstruct: A Web Application for Digital Construction, Crystal Growth Investigation, and Atomistic Descriptor Calculation of Hydrated Metal Oxide Nanoparticles Powered by the EosCloud Platform

## TL;DR

HydroNanoConstruct is a web tool for building and analyzing hydrated metal oxide nanoparticles, calculating their properties using molecular simulations.

## Contribution

Introduces a web-based GUI tool for constructing and simulating hydrated metal oxide nanoparticles with atomistic descriptor calculations.

## Key findings

- The tool allows digital construction of hydrated metal oxide nanoparticles from crystallographic data.
- It computes surface energy and potential energy of bulk materials in vacuum and water environments.
- HydroNanoConstruct is freely accessible via the EosCloud Platform for scientific use.

## Abstract

HydroNanoConstruct is a web application with a graphical
user interface
(GUI) that enables the digital construction and analysis of hydrated
metal/metalloid oxide (ΜΟ) nanoparticles (NPs). The tool
supports (a) building hydrated ΜΟ NPs from crystallographic
information files (CIFs) of MOs by adding hydrogen cations, hydroxyl
anions, and water molecules to the surface atoms, preserving the bulk
material’s coordination numbers for the metal/metalloid atoms,
(b) performing energy minimization on the digitally constructed hydrated
MO NPs to obtain realistic structures, (c) embedding the hydrated
MO NP into a simulation box filled with water molecules to incorporate
solvent effects, and (d) running multiple molecular dynamics and energy
minimization cycles to compute atomistic descriptors, including surface
energy (in vacuum and in water) and the potential energy of the bulk
material. The tool is freely available via the EosCloud Platform at https://eoscloud.entelos.eu/ssbd4chem/nanoconstruct/.