Selective Oligomerization Catalysts via Computational Screening
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Solution Overview
Problem
Olefin oligomerization catalysts often lack selectivity to desired products and have low yield, leading to increased catalyst costs and suboptimal process economics.
Innovation Solution
A method involving a control catalyst set with transition metals and organic ligands, where intermediates are geometrically and energetically optimized, and mathematical relationships are determined to identify catalysts with desired characteristics, allowing for the selection of sample catalysts that enhance productivity and selectivity.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If conventional olefin oligomerization catalysts are used, then the catalytic process can proceed, but the catalyst lacks selectivity to desired products and has low productivity
Solution Approach 1:
The patent applies parameter changes by systematically varying ligand structures (bite angle, electronic properties, steric bulk) and metal center characteristics to optimize catalyst performance. The computational approach screens multiple catalyst configurations to identify those with optimal parameters for both selectivity and productivity, resolving the contradiction between these two features.
Solution Approach 2:
The patent implements local quality by designing ligands with specific functional groups and electronic properties at particular positions around the metal center. This localized modification of catalyst structure allows independent optimization of selectivity (through steric and electronic effects at the active site) and productivity (through overall catalyst stability and turnover frequency).
2Manufacturing precision
If a large number of catalysts are screened experimentally to find one with desired selectivity and productivity, then the optimal catalyst can be identified, but the process becomes time-consuming and costly
Solution Approach 1:
The patent replaces the mechanical/experimental trial-and-error catalyst screening process with computational methods. Density functional theory calculations and molecular modeling predict catalyst performance in silico, eliminating the need for extensive experimental screening while maintaining accurate prediction of selectivity and productivity metrics.
Solution Approach 2:
The patent creates computational models and simulations that replicate the behavior of real catalysts. These virtual copies allow researchers to screen hundreds of catalyst configurations digitally before synthesizing only the most promising candidates experimentally, dramatically reducing time and resource requirements.
3Manufacturing precision
If catalysts with high selectivity are developed through extensive optimization, then product quality improves, but catalyst complexity and development cost increase
Solution Approach 1:
The patent applies partial action by focusing computational and experimental efforts on the most critical catalyst parameters that dominate selectivity and productivity. Rather than optimizing all possible structural features, the method identifies and targets key ligand properties (such as bite angle and electronic parameters) that provide the greatest performance improvement with minimal added complexity.
Data Source
AI summary
A method comprising obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the members of the control catalyst set comprise a transition metal and an organic ligand, selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set, geometrically and energetically optimizing a structure of the intermediate, determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate, determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate, utilizing the mathematical relationship to identify one or more members of a sample catalyst set having a control characteristic within a desired range, contacting the identified sample catalyst with a reactant under conditions suitable for the formation of product, and recovering the product.