id	author	title	date	pages	extension	mime	words	sentence	flesch	summary	cache	txt
5999n300078	Yujia Wang	Computational Investigation of Cu Speciation and Al Distribution in Cu-CHA Zeolites and Implications for Catalyst Optimization	2023		.txt	text/plain	193	9	34	In addition, I show how ab initio molecular dynamics (AIMD) and Monte Carlo simulations are used to explore the thermodynamics of heteroatom (i.e. Al) distributions in CHA and to predict Al distributions. The approaches used here can be applied broadly to other zeolites to find optimal zeolite compositions and synthesis conditions for catalysis applications.	cache/5999n300078.txt	txt/5999n300078.txt