Investigation Data on Water System Using Accelerys Material Studio] Examination of Molecular Interactions Between Dodecyl B-D-Glucopyranoside & Water System Using Computat

20 Pages • Essays / Projects • Year Uploaded: 2021

Alkyl glucosides are non-ionic surfactants with wide range applications in food, cosmetics and pharmaceutical industries. They are derived from carbohydrate feedstocks and due to their favourable environmental and dermatological properties, they are increasing in popularity. Dodecyl β-D-glucopyranoside is a surfactant with molecular structure of 12 carbons chains with glucopyranoside as the head group of the molecule. In this research, molecular dynamics (MD) simulation is applied to examine the molecular interactions between dodecyl β-Dglucopyranoside and water by using COMPASS force field. The main objective is to determine the tendency of hydrogen bonding forming between the head group of the glucosides and water. The periodic system is constructed at 298K. The ensemble used in this research is NVT (constant volume – constant temperature). The equilibration stage is 1ns prior to the actual production stage of 3ns. The molecular interaction is analysed using Radial Distribution Function (RDF) where hydrogen bonding is considered in the range of 1.48Å to 4.0Å. Accelerys Material Studio 7.0 software is used as the computational technique in this research. The tendency to form hydrogen bonding is between 1.63Å - 3.99Å of first peak hydrogen bond radius detected from the radial distribution analysis (RDF). At least, a single hydrogen bond is form for every hydroxyl group attached to the head group and water molecules.

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