Related Experiment Video
Updated: Jan 25, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Unpredictable Dynamics of Polymeric Reacting Flow by Comparison between Pre- and Post-Reaction Fluid Properties:
Toshimasa Ueki1, Jun Iijima2, Satoshi Tagawa1
1Department of Chemical Engineering , Tokyo University of Agriculture and Technology , Naka-cho 2-24-16, Koganei-shi, Tokyo 184-8588 , Japan.
Abstract:
In reacting flows, changes in fluid properties induced by the chemical reaction can alter the flow dynamics. Generally, these changes in fluid properties are evaluated by comparison between their pre- and post-reaction properties. If a fluid property such as viscosity decreases between pre- and post-reaction, we expect a decrease in viscosity to occur in the reacting flow. However, this study demonstrates a reacting polymeric liquid flow where a remarkable increase in the viscoelasticity temporally occurs despite the viscosity slightly decreasing after the reaction. We elucidated the underlying reaction mechanism, which involves a structural change in the side functional group (carboxyl) in polyacrylamide at ultrahigh molecular weights ( Mw > 106) with ultralow concentrations ([polymer] < 1 wt %) by using ATR-FTIR spectroscopy. This study demonstrates the existence of a reacting flow in which examination of microscopic molecular structure is required to understand the macroscopic flow dynamics. The findings will be valuable not only for industrial application such as reactor designs and rheology control but also for opening a new research area: chemically reacting flow involving the diagnosis of molecule structure.
Related Concept Videos
Attenuated Total Reflectance (ATR) Infrared Spectroscopy: Overview
The ATR process begins by directing a beam...
Molecular Comparison of Gases, Liquids, and Solids
Reaction Mechanisms
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
Free-Radical Chain Reaction and Polymerization of Alkenes
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Reaction Stoichiometry

