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Computational modeling of Protein based super-absorbents from waste
University of Borås, School of Engineering.
University of Borås, School of Engineering.
2011 (English)Conference paper, Poster (with or without abstract) (Other academic)
Abstract [en]

Hydrogels are used for various applications, for example as transporters in drug delivery, in control lenses, and as superabsorbent material in diapers.[1] Most synthetic produced hydrogels are based on synthetic polymers. Even though they are efficient and cheap, they are not biodegradable and sometimes even toxic. To produce more environmental friendly and biodegradable superabsorbent polymers (Bio- SAPs), other building blocks can be used, such as polysaccharides[2] and various protein structures, for example fish shells[3], collagen[4], soy protein[5] and egg protein[6]. Experimental studies at the University of Boras show that it is possible to produce Bio-SAPs from by-products of ethanol production from ligno-cellulose.[2, 6, 7] 2. Method We have studied the absorption properties of protein structures in silico as a comparison to experimental studies. The NPT Gibbs Ensemble Monte Carlo (GEMC) simulation scheme with two phases is used in order to calculate the absorption capacity of the protein. Pure water was simulated in the first GEMC-phase and the peptide in the second phase. The simulations were made with SPC/E water model [8] and the AMBER99 atomistic force field for the peptides [9]. Furthermore, mesoscopic studies with coarse grained force fields have been done. To facilitate faster computations, we used cell lists for the atom-atom interactions, configurational bias algorithm to build the water molecules and the peptide side-chains, and the cavity bias algorithm [10] for molecule insertions. Model peptides have been studied with varying secondary structure, temperature and protonation (pH). We also plan to study how cross-links affect the absorption. One of the peptides we study is a 20 amino acid long peptide called SSP1.[11] This peptide is designed to form a fibrous structure a hydrogel, and its structure is well defined. We have also studied a peptide which changes secondary structure when changing the pH, and concentration.[12] This makes it possible to compare absorption properties with respect to the secondary structure. 3. Conclusion We have simulated peptides with the Gibbs Ensemble Monte Carlo scheme in order to study the water absorption rate dependent of structure, charge, pH and temperature. This information is useful when developing new biodegradable superabsorbent materials.

Place, publisher, year, edition, pages
2011.
Keywords [en]
superabsorbents, gibbs ensemble monte carlo, resouce recovery
Keywords [sv]
Energi och material
National Category
Theoretical Chemistry Other Industrial Biotechnology
Research subject
Resource Recovery
Identifiers
URN: urn:nbn:se:hb:diva-6609Local ID: 2320/9127OAI: oai:DiVA.org:hb-6609DiVA, id: diva2:887305
Conference
Thermodynamics2011, September 1st – September 3rd 2011, Athens, Greece
Available from: 2015-12-22 Created: 2015-12-22

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