Computational Nanoscience and Technology

Development of computational methodologies
Smart design of materials
Simulation of processes

DESCRIPTION

Development and exploitation of advanced theoretical methods of computational chemistry, molecular simulation and electronic, optical, mechanical and catalytic properties of materials, aimed at the design of functional nanomaterials for applications in sustainable and environmental technologies.

a) Development of computational methodologies

Theoretical and simulations methods are widely used for scientists all over the world. In CNATS we combine classical simulations, semiempirical and first principles calculations, as implemented in methods such as (Molecular Dynamics, Monte Carlo methods, Transition State Theory, Energy Minimisation and Advances DAmpling) along with new techniques such as Deep Learning, Big Data Science or Artificial Intelligence, to address problems in diverse areas. Our staff has a wide expertise not only in applying these techniques but also in developing new methodologies, models and force fields. Crystallography quality simulations are applied for direct comparison with structural analysis techniques as well as a tool for interpreting fine-structure related spectroscopic data.

b) Smart design of materials

By means of in silico analysis, our team is able to screen huge materials databases for selecting the best candidates for a specific target. Our prediction tools allow the researchers in CNATS to define the chemical and physical properties of a desired material. With the right techniques, predictions onto the characteristics of the target material can be obtained and an estimation of the efficiency of the new structure. We develop tools for the automatic atomistic design of hypothetical porous materials and apply them to develop databases of synthesizable materials. With an arsenal of tools and techniques, we study at crystallographic quality the prediction of new structures and their corresponding chemical and phase space diagrams. Finally, the results can serve as a guide for experimental researchers to synthesize the material.

c) Simulation of processes

By applying traditional and novel methodology, members of the CNATS can study different processes such as adsorption and diffusion of gases in nanoporous materials, mixture separation, permselectivity of membranes, aggregation of precursors, elucidation of the steps in catalytic reactions, synthesis, nucleation and crystal growth of materials and prediction of the performance of materials for specific purposes. A global approach can be undertaken, going from atomistic scale to meso- and large scale.

Associated Staff

Development of computational methodologies

Smart design of materials

Patrick Jacques Merkling

pjmerx@upo.es

Computer simulation of nanoporous materials