Molecular dynamics simulation of PVA in alcohol-water mixed solvent

Guang Yang

doi:10.1117/12.2646175

5 August 2022 Molecular dynamics simulation of PVA in alcohol-water mixed solvent

Guang Yang

Proceedings Volume 12326, 2nd International Conference on Materials Chemistry and Environmental Engineering (CONF-MCEE 2022); 123260G (2022) https://doi.org/10.1117/12.2646175
Event: 2nd International Conference on Materials Chemistry and Environmental Engineering (CONF-MCEE 2022), 2022, ONLINE, United States

Abstract

Polyvinyl alcohol (PVA) is a kind of excellent performance of film-forming material, widely used in the field of medicine, and food. In order to explore the dissolved in the ethanol-water mixed solvent process, this paper uses the molecular simulation method to study the influence of molecular interaction of PVA-water-ethanol content when the concentration of ethanol changes and calculate the solubility parameters, the radial distribution function and coordination number of the hybrid system. The results show that all substances in the ternary system could form hydrogen bonds with each other, and with the increase of ethanol content, the hydrogen bond between PVA-water and water-ethanol gradually strengthened, indicating that PVA has good hydrophilic properties. In high concentration ethanol solution, the coordination number of PVA-water is larger than that of PVA-ethanol, which further demonstrates the above conclusion. The research on polyvinyl alcohol in this work will be of great value to the selection of solvent in the preparation process of film agent.

Citation Download Citation

Guang Yang "Molecular dynamics simulation of PVA in alcohol-water mixed solvent", Proc. SPIE 12326, 2nd International Conference on Materials Chemistry and Environmental Engineering (CONF-MCEE 2022), 123260G (5 August 2022); https://doi.org/10.1117/12.2646175

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available