Structural Features and Zeolite Stability: A Linearized Equation Approach,Crystal Growth & Design

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Structural Features and Zeolite Stability: A Linearized Equation Approach
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2024-01-29 , DOI: 10.1021/acs.cgd.3c00893
Salvador R G Balestra _{1,

2} , Noelia Rodríguez-Sánchez ₁ , Dayrelis Mena-Torres _{3,

4} , A Rabdel Ruiz-Salvador _{1,

2}

Affiliation

Zeolite stability, in terms of lattice energy, is revisited from a crystal-chemistry point of view. A linearized equation relates the zeolite lattice energy using simple structural data readily available from experiments or modeling. The equation holds for a large range of zeolite energies, up to 3 eV per tetrahedron with respect to quartz, and has been validated internally via two simple machine learning automatic procedures for data fitting/reference partitions and externally using data from recently synthesized zeolites. The approach is certain in locating those recently synthesized zeolites in the energy range of those experimentally known zeolites used in the parametrization of the linearized equation. Hidden intrinsic structural data–energy correlations were found for data sets built from energy-relaxed structures along with energy values computed using the same energy functions employed in the structural relaxation. The asymmetry of the structural features is relevant for an accurate description of the energy.

中文翻译：

结构特征和沸石稳定性：一种线性方程方法

就晶格能量而言，沸石稳定性是从晶体化学的角度重新审视的。线性化方程使用从实验或建模中容易获得的简单结构数据来关联沸石晶格能量。该方程适用于大范围的沸石能量，相对于石英每个四面体高达 3 eV，并且已通过两个简单的机器学习自动程序进行内部验证，用于数据拟合/参考分区，并在外部使用来自最近合成的沸石的数据。该方法在将那些最近合成的沸石定位在用于线性化方程参数化的那些实验已知的沸石的能量范围内是肯定的。对于从能量松弛结构构建的数据集以及使用结构松弛中采用的相同能量函数计算的能量值，发现了隐藏的内在结构数据-能量相关性。结构特征的不对称性与能量的准确描述有关。

更新日期：2024-01-29

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