Tandem Catalysts for Polyethylene Upcycling: A Simple Kinetic Model

被引:39
作者
Guironnet, Damien [1 ]
Peters, Baron [1 ,2 ]
机构
[1] Univ Illinois, Chem & Biomol Engn, Urbana, IL 61801 USA
[2] Univ Illinois, Chem & Biochem, Urbana, IL 61801 USA
基金
美国国家科学基金会;
关键词
CONTINUOUS POLYMERIZATION MODELS; METATHESIS; DISCRETE;
D O I
10.1021/acs.jpca.0c01363
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Of all plastics, the most abundantly produced is polyethylene, most of which is destined for landfills, shipping ports, and natural environments. The limited degradability and recyclability of this synthetic polymer motivates the development of chemical recycling methods. One possible approach consists of selective depolymerization to propylene with tandem olefin metathesis and double bond isomerization catalysts. In this paper, we transform thousands of coupled rate equations, pseudosteady-state approximations, and local density approximations into one simple and analytically solvable Fokker-Planck type equation. The Fokker-Planck equation gives concise expressions for the rate of propylene production and polymer molecular weight evolution as functions of catalyst concentrations, rate constants, and ethylene concentrations.
引用
收藏
页码:3935 / 3942
页数:8
相关论文
共 46 条
[1]  
[Anonymous], 2015, MOTOR PROTEINS MOL M
[2]   Olefin Metathesis by Grubbs-Hoveyda Complexes: Computational and Experimental Studies of the Mechanism and Substrate-Dependent Kinetics [J].
Ashworth, Ian W. ;
Hillier, Ian H. ;
Nelson, David J. ;
Percy, Jonathan M. ;
Vincent, Mark A. .
ACS CATALYSIS, 2013, 3 (09) :1929-1939
[3]  
Boudart M., 2014, KINETICS CHEM PROCES
[4]  
Bressloff P. C., 2014, Stochastic Processes in Cell Biology, Interdisciplinary Applied Mathematics, V41
[5]   Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium [J].
Ceccato, Alessandro ;
Frezzato, Diego .
JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (06)
[6]   Multiscale spatial Monte Carlo simulations: Multigriding, computational singular perturbation, and hierarchical stochastic closures [J].
Chatterjee, A ;
Vlachos, DG .
JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (06)
[7]  
Coffey W., 2004, The Langevin Equation: With Applications to Stochastic Problems in Physics, Chemistry and Electrical Engineering, DOI 10.1142/5343
[8]  
Fokker AD, 1914, ANN PHYS-BERLIN, V43, P810
[9]   Production, use, and fate of all plastics ever made [J].
Geyer, Roland ;
Jambeck, Jenna R. ;
Law, Kara Lavender .
SCIENCE ADVANCES, 2017, 3 (07)
[10]  
Gillespie DT., 1992, MARKOV PROCESSES INT