scholarly journals Identification of strategic molecules for future circular supply chains using large reaction networks

2019 ◽  
Vol 4 (11) ◽  
pp. 1969-1981 ◽  
Author(s):  
Jana Marie Weber ◽  
Pietro Lió ◽  
Alexei A. Lapkin

Networks of chemical reactions represent relationships between molecules within chemical supply chains and promise to enhance planning of multi-step synthesis routes from bio-renewable feedstocks.

2019 ◽  
Author(s):  
Jana Weber ◽  
Pietro Lio’ ◽  
Alexei Lapkin

Networks of chemical reactions represent relationships between molecules within chemical supply chains and promise to enhance planning of multi-step synthesis routes from bio-renewable feedstocks. This study aims to identify <i>strategic molecules</i>in chemical reaction networks that may potentially play a significant role within the future circular economy. We mine a commercially available database in order to assemble a network of chemical reactions. We describe molecules within the network by a portfolio of graph theoretical features, and identify strategic molecules with an isolation forest search algorithm. In this work we have identified a list of potential strategic molecules and indicated possibilities for reaction planning using these. This is exemplified by a potential supply chain of functional molecules from bio-waste streams that could be used as feedstocks without being converted to syngas. This work extends the methodology of analysis of reaction networks to the generic problem of development of new reaction pathways based on novel feedstocks.


2019 ◽  
Author(s):  
Jana Weber ◽  
Pietro Lio’ ◽  
Alexei Lapkin

Networks of chemical reactions represent relationships between molecules within chemical supply chains and promise to enhance planning of multi-step synthesis routes from bio-renewable feedstocks. This study aims to identify <i>strategic molecules</i>in chemical reaction networks that may potentially play a significant role within the future circular economy. We mine a commercially available database in order to assemble a network of chemical reactions. We describe molecules within the network by a portfolio of graph theoretical features, and identify strategic molecules with an isolation forest search algorithm. In this work we have identified a list of potential strategic molecules and indicated possibilities for reaction planning using these. This is exemplified by a potential supply chain of functional molecules from bio-waste streams that could be used as feedstocks without being converted to syngas. This work extends the methodology of analysis of reaction networks to the generic problem of development of new reaction pathways based on novel feedstocks.


Author(s):  
Zachery Crandall ◽  
Kevin Basemann ◽  
Long Qi ◽  
Theresa L Windus

The automation of chemical reactions in research and development can be an enabling technology to reduce cost and waste generation in light of technology transformation towards renewable feedstocks and energy...


Entropy ◽  
2021 ◽  
Vol 23 (8) ◽  
pp. 1039
Author(s):  
Evo Busseniers ◽  
Tomas Veloz ◽  
Francis Heylighen

In this article, we attempt at developing a scenario for the self-organization of goal-directed systems out of networks of (chemical) reactions. Related scenarios have been proposed to explain the origin of life starting from autocatalytic sets, but these sets tend to be too unstable and dependent on their environment to maintain. We apply instead a framework called Chemical Organization Theory (COT), which shows mathematically under which conditions reaction networks are able to form self-maintaining, autopoietic organizations. We introduce the concepts of perturbation, action, and goal based on an operationalization of the notion of change developed within COT. Next, we incorporate the latter with notions native to the theory of cybernetics aimed to explain goal directedness: reference levels and negative feedback among others. To test and refine these theoretical results, we present some examples that illustrate our approach. We finally discuss how this could result in a realistic, step-by-step scenario for the evolution of goal directedness, thus providing a theoretical solution to the age-old question of the origins of purpose.


2018 ◽  
Vol 20 (36) ◽  
pp. 23726-23739 ◽  
Author(s):  
David Hochberg ◽  
Josep M. Ribó

SNA extreme currents allow for the evaluation and understanding of entropy production of NESS in open system reaction networks.


2017 ◽  
Vol 2 (1) ◽  
Author(s):  
Chun Tung Chou

Abstract Living cells constantly process information from their living environment. It has recently been shown that a number of cell signaling mechanisms (e.g. G protein-coupled receptor and epidermal growth factor) can be interpreted as computing the logarithm of the ligand concentration. This suggests that logarithm is a fundamental computation primitive in cells. There is also an increasing interest in the synthetic biology community to implement analog computation and computing the logarithm is one such example. The aim of this article is to study how the computation of logarithm can be realized using chemical reaction networks (CRNs). CRNs cannot compute logarithm exactly. A standard method is to use power series or rational function approximation to compute logarithm approximately. Although CRNs can realize these polynomial or rational function computations in a straightforward manner, the issue is that in order to be able to compute logarithm accurately over a large input range, it is necessary to use high-order approximation that results in CRNs with a large number of reactions. This article proposes a novel method to compute logarithm accurately in CRNs while keeping the number of reactions in CRNs low. The proposed method can create CRNs that can compute logarithm to different levels of accuracy by adjusting two design parameters. In this article, we present the chemical reactions required to realize the CRNs for computing logarithm. The key contribution of this article is a novel method to create CRNs that can compute logarithm accurately over a wide input range using only a small number of chemical reactions.


2021 ◽  
Author(s):  
Adarsh Arun ◽  
Jana Weber ◽  
Zhen Guo ◽  
Alexei Lapkin

As the chemical sector looks to decarbonize, one promising solution is the utilization of bio-feedstocks and biowaste to produce functional molecules. There is, therefore, great interest in understanding how and where to integrate these resources within chemical supply chains. To assist such efforts, screening methodologies relying on large reaction networks have recently been proposed.1,2 However, they are currently hindered by a lack of data for region-specific heterogenous raw materials compositions, as well as upstream pretreatments to isolate the important feedstocks. This study illustrates the workflow and data requirements of early stage biowaste stream evaluation through a case study on the waste landscape in and around the Singapore region. We first investigate biowaste sources that are available, stable in quantities, underutilized, pure, and yielding the feedstocks of interest. Oil palm empty fruit bunch (EFB), a lignocellulosic biowaste stream widely available in Malaysia and Indonesia, meets these criteria. We then simulate an ethanol organosolv pretreatment process for the fractionation of cellulose, lignin and xylose from EFB, and characterise the economic and environmental performances of the process through its exergy profile; this enables a link to chemical pathway identification in reaction networks. This study outlines the initial steps towards generating open datasets on biowaste for development of sustainable supply chains.


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