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. We are now needing more computer resources than in the previous project. The plan is to apply for a large project next year.
Typical size for systems in the project is 100-2000 atoms. Below follows the scientific output from using computer resources allocated by SNAC for 2017.
1. Lofgren, Robin; Pawar, Ravinder; Oberg, Sven; et al.,Charged dopants in neutral supercells through substitutional donor (acceptor): nitrogen donor charging of the nitrogen-vacancy center in diamond, NEW JOURNAL OF PHYSICS, vol 20, article Number 023002 (2018)
2. TalwelkarShimpi, Mayura; Oberg, Sven; Giri, Lopamudra; et al. Some Hydrated
Molecular Complexes of 4-Cyanophenylboronic Acid: Significance of Water in the
Structure Stabilization by Theoretical Investigation, CRYSTAL GROWTH and DE-
SIGN, Volume 17 Issue 12 Pages 6247-6254 (2017)
3. Coutinho, J, Torres, VJB, Demmouche, K, Oberg, S, Theory of the carbon vacancy in 4H-SiC: Crystal field and pseudo-Jahn-Teller effects, PHYSICAL REVIEW B, Volume 96 Issue 17 (2017)
4. Pinto, H Pinto, Haapasilta, V, Lokhandwala, M, Oberg, S, Foster, AS, Adsorption and migration of single metal atoms on the calcite (10.4) surface, JOURNAL OF PHYSICS-CONDENSED MATTER, Volume 29 Issue 13 (2017)
5. Wright, E.; Coutinho, J.; Oberg, S.; et al., A first-principles model of copper-boron interactions in Si: implications for the light-induced degradation of solar Si, JOURNAL OF PHYSICS-CONDENSED MATTER, Volume: 29 Issue: 6 (2017)
6. Vaqueiro-Contreras, M ; Markevich, VP ; Halsall, MP ; Peaker, AR ; Santos, P ; Coutinho, J ; Oberg, S et al, Powerful recombination centers resulting from reactions of hydrogen with carbon-oxygen defects in n-type Czochralski-grown silicon, PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, vol 11 issue 8, Article Number: 1700133 (2017)
7. Santos, Paulo; Coutinho, Jose; Oberg, Sven; et al. Theory of a carbon-oxygen-hydrogen recombination center in n-type Si, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, Volume: 214 Issue: 7 Article Number: 1700309 (2017)