SGER: Molecular Simulation for Prediction of Mixture Adsorption on Zeolites

SGER：预测混合物在沸石上吸附的分子模拟

• 批准号: 0080915
• 负责人: Alan Myers
• 金额: $ 5.97万
• 依托单位: University of Pennsylvania
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-06-01 至 2001-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0080915&HistoricalAwards=false
• 关键词: SGER; Molecular; Simulation; Prediction; Mixture

ABSTRACTProposal No.: CTS-0080915Proposal Type: Investigator Initiated- SGERPrincipal Investigators: Alan L. MyersInstitution: University of PennsylvaniaSGER: Molecular Simulation of Mixture Adsorption on ZeolitesWith the development of modern high-capacity adsorbent materials, such as zeolites, adsorption has become an important gas-separation processes. A number of researchers are currently developing molecular-scale models to characterize the effects of adsorbent structure and intermolecular forces on the phase equilibrium in these systems. Most work to date, however, has considered the adsorption of only one gas species at a time. In this project, molecular models that are quite successful in predicting the non-ideal thermodynamics of the adsorption of various molecular species in silicalite are being tested to predict two-component adsorption on zeolites. The models are based on realistic intermolecular force models. These models account for sorbate-sorbate interactions as well as the energetics of different sites within the solid lattice.Success of this project, which considers both polar and nonpolar and two different zeolite structures, will demonstrate that these molecular models can be extended to non-ideal mixtures. The results will be a major contribution to the fundamental conceptualization of these processes and will guide the proper formulation of more detailed models for design of new adsorbents and the optimization of gas-separation processes.

ABSTRACTProposal没有。项目编号：cts0080915项目类型：研究员发起- sger项目负责人：Alan L. myers机构：美国宾夕法尼亚大学项目负责人：沸石混合吸附的分子模拟随着沸石等现代大容量吸附材料的发展，吸附已成为重要的气体分离过程。目前，许多研究人员正在开发分子尺度模型，以表征吸附剂结构和分子间力对这些体系中相平衡的影响。然而，迄今为止的大多数工作都只考虑了一次对一种气体的吸附。在这个项目中，分子模型非常成功地预测了各种分子在硅石中的非理想吸附热力学，并被用于预测沸石上的双组分吸附。这些模型是基于真实的分子间力模型。这些模型解释了山梨酸与山梨酸之间的相互作用以及固体晶格内不同位置的能量学。该项目考虑了极性和非极性以及两种不同的沸石结构，其成功将证明这些分子模型可以扩展到非理想混合物。这些结果将对这些过程的基本概念化作出重大贡献，并将指导设计新吸附剂和优化气体分离过程的更详细模型的适当制定。