Improved Hill-Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites

被引：22

作者：

Boulfelfel, Salah Eddine ^{[1
]}

Ravikovitch, Peter I. ^{[2
]}

Koziol, Lucas ^{[2
]}

Sholl, David S. ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

[2] ExxonMobil Res & Engn Co, Corp Strateg Res, 1545 Route 22 East, Annandale, NJ 08801 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 26期

关键词：

NEGATIVE THERMAL-EXPANSION; AB-INITIO CALCULATIONS; SPACE GAUSSIAN PSEUDOPOTENTIALS; DENSITY-FUNCTIONAL METHOD; NMR SELF-DIFFUSION; MOLECULAR-DYNAMICS; SILICEOUS ZEOLITES; INTERATOMIC POTENTIALS; FRAMEWORK FLEXIBILITY; MODELING ADSORPTION;

D O I：

10.1021/acs.jpcc.6b03674

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：

We have introduced a simple modification of the well-known Hill-Sauer force field for silica. The modified force field improves the accuracy with which pore sizes and framework flexibility in small pore zeolites are described. The modification focused on the Si-O-Si and O-Si-O angles in these materials, which are instrumental in controlling vibrations of the framework such as twisting of the near-rigid SiO4 units. The accuracy of the modified Hill-Sauer force field was compared with data from extensive density functional theory calculations of zeolite structures and dynamics. The transferability of the force field was tested on 13 experimentally known silica 8-ring zeolites. Additional tests examining the thermal expansion behavior of selected zeolites were also performed.

引用

页码：14140 / 14148

页数：9

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