Finite representation of reaction kinetics in unbounded biopolymer structures

Yuliia Orlova; Alessa A. Gambardella; Rebecca E. Harmon; Ivan Kryven; Piet D. Iedema

doi:10.1016/j.cej.2020.126485

Finite representation of reaction kinetics in unbounded biopolymer structures

Yuliia Orlova
, Alessa A. Gambardella
, Rebecca E. Harmon
, Ivan Kryven^*
, Piet D. Iedema

^*Corresponding author for this work

University of Amsterdam
Rijksmuseum
Northwestern University

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

Several systems in organic chemistry are so large and complex that formulating the rate equations for their kinetics is difficult. Examples include polymerization of bio-derived materials, such as natural oils and resins, and metabolic oxidation reactions, as in the Krebs cycle. The challenge lies in the diversity of reaction products and their growth in size, which may be unbounded due to the polymerization-like reactions. Here we demonstrate an algorithm that formulates the kinetics of chemical systems of unlimited size in terms of a fine number of fragment species, and therefore, renders such structures tractable for kinetic modelling. We study a complex system of ethyl linoleate polymerization using such an algorithm. Additionally, we show that the algorithm may assist interpreting experimental measurements from electrospray ionization mass spectrometry.

Original language	English
Article number	126485
Number of pages	18
Journal	Chemical Engineering Journal
Volume	405
DOIs	https://doi.org/10.1016/j.cej.2020.126485
Publication status	Published - 1 Aug 2020

Funding

YO: Financial support for PREDAGIO project from The Netherlands Organisation for Scientific Research (NWO) is gratefully acknowledged. AG: AkzoNobel (The Netherlands) for funding; Katrien Keune of the Rijksmuseum for supervising experimental findings of this work; Rob Erdmann of the Rijksmuseum for support in Python; The Cultural Heritage Agency of the Netherlands (RCE) for providing the ESI-MS and the automatic muller (on permanent loan from Old Holland); and Art Ness Proaño Gaibor, Klaas Jan van den Berg, Federica Parlanti, and Fabiana Di Gianvincenzo of the RCE for instrument and method assistance. RH: Financial support from the National Science Foundation (NSF) grant 1743748 is gratefully acknowledged.

Keywords

Chemical kinetics
Complex system
Polymerization
Reaction network

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10.1016/j.cej.2020.126485

1-s2.0-S1385894720326139-mainFinal published version, 5.59 MBLicence: CC BY

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title = "Finite representation of reaction kinetics in unbounded biopolymer structures",

abstract = "Several systems in organic chemistry are so large and complex that formulating the rate equations for their kinetics is difficult. Examples include polymerization of bio-derived materials, such as natural oils and resins, and metabolic oxidation reactions, as in the Krebs cycle. The challenge lies in the diversity of reaction products and their growth in size, which may be unbounded due to the polymerization-like reactions. Here we demonstrate an algorithm that formulates the kinetics of chemical systems of unlimited size in terms of a fine number of fragment species, and therefore, renders such structures tractable for kinetic modelling. We study a complex system of ethyl linoleate polymerization using such an algorithm. Additionally, we show that the algorithm may assist interpreting experimental measurements from electrospray ionization mass spectrometry.",

keywords = "Chemical kinetics, Complex system, Polymerization, Reaction network",

author = "Yuliia Orlova and Gambardella, \{Alessa A.\} and Harmon, \{Rebecca E.\} and Ivan Kryven and Iedema, \{Piet D.\}",

year = "2020",

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T1 - Finite representation of reaction kinetics in unbounded biopolymer structures

AU - Orlova, Yuliia

AU - Gambardella, Alessa A.

AU - Harmon, Rebecca E.

AU - Kryven, Ivan

AU - Iedema, Piet D.

PY - 2020/8/1

Y1 - 2020/8/1

N2 - Several systems in organic chemistry are so large and complex that formulating the rate equations for their kinetics is difficult. Examples include polymerization of bio-derived materials, such as natural oils and resins, and metabolic oxidation reactions, as in the Krebs cycle. The challenge lies in the diversity of reaction products and their growth in size, which may be unbounded due to the polymerization-like reactions. Here we demonstrate an algorithm that formulates the kinetics of chemical systems of unlimited size in terms of a fine number of fragment species, and therefore, renders such structures tractable for kinetic modelling. We study a complex system of ethyl linoleate polymerization using such an algorithm. Additionally, we show that the algorithm may assist interpreting experimental measurements from electrospray ionization mass spectrometry.

AB - Several systems in organic chemistry are so large and complex that formulating the rate equations for their kinetics is difficult. Examples include polymerization of bio-derived materials, such as natural oils and resins, and metabolic oxidation reactions, as in the Krebs cycle. The challenge lies in the diversity of reaction products and their growth in size, which may be unbounded due to the polymerization-like reactions. Here we demonstrate an algorithm that formulates the kinetics of chemical systems of unlimited size in terms of a fine number of fragment species, and therefore, renders such structures tractable for kinetic modelling. We study a complex system of ethyl linoleate polymerization using such an algorithm. Additionally, we show that the algorithm may assist interpreting experimental measurements from electrospray ionization mass spectrometry.

KW - Chemical kinetics

KW - Complex system

KW - Polymerization

KW - Reaction network

U2 - 10.1016/j.cej.2020.126485

DO - 10.1016/j.cej.2020.126485

M3 - Article

AN - SCOPUS:85091258049

SN - 1385-8947

VL - 405

JO - Chemical Engineering Journal

JF - Chemical Engineering Journal

M1 - 126485

ER -

Finite representation of reaction kinetics in unbounded biopolymer structures

Abstract

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Keywords

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