State of the art modelling of materials on nano-scale.

Dnr:

SNIC 2017/1-149

Type:

SNAC Medium

Principal Investigator:

Sven Öberg

Affiliation:

Luleå tekniska universitet

Start Date:

2017-04-01

End Date:

2018-04-01

Primary Classification:

10403: Materialkemi

Secondary Classification:

10402: Fysikalisk kemi

Tertiary Classification:

10304: Den kondenserade materiens fysik

Webpage:

https://www.ltu.se/research/subjects/Tillampad-fysik?l=en

Allocation

Abstract

One of the aims is to evaluate and predict the efficiency of water purification using native cellellulose based membranes by understanding their surface characteristics, adsorption capabilities and/or specific interactions with external entities like heavy metal ions, pesticides and dyes via hydrogen bonding, surface functional groups, electrostatic interactions or physical interactions. Properties of nano-systems are modeled using DFT based static and dynamic methods combined with MD and MC. Modeling support for AFM and spectroscopic methods (IR and Raman) is an important part of the project. Examples of nano-systems studied are particles, surfaces, multi-layers of cellulose, chitosan, graphene and graphene oxide, with and without functional groups as carboxyl COO- and NH2. In this continuation project we now also start to model pharmaceutical cocrystals. Here is the aim to predict new structures and calculate the physicochemical properties for cocrystal design, with methods given above. Typical size for systems in the project is 100-2000 atoms.