4.3 Article

PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions

Journal

MOLECULAR SIMULATION
Volume 47, Issue 4, Pages 306-316

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2020.1871478

Keywords

Catalysis; confinement; RPLC; silica pore model; surface functionalisation

Funding

  1. Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [TA 268/11-1, 358283783, SFB 1333]
  2. Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg
  3. Bundesministerium fur Bildung und Forschung [16FDM008]

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A software tool is presented for rapid model building of functionalised silica pores to study confinement effects in various applications. The tool allows selection of chemical structure and density, control of residual hydroxylation, and independent functionalisation of interior and exterior pore surfaces.
Mass transport under confinement is at the heart of all processes employing functionalised mesoporous silica materials, such as liquid chromatography, heterogeneous catalysis, and gas adsorption. Molecular simulation studies of mass transport in such settings require pore models that replicate the geometry, dimensions, and chemical structure of a surface-functionalised silica mesopore. We present a software tool that facilitates rapid model building of functionalised silica pores for systematic studies of confinement effects in various applications of relevant materials. The tool allows to choose the chemical structure and density of the ligands and to control the residual hydroxylation of the silica surface. Individual ligands can be placed at a user-defined position on the surface. Moreover, the tool supports an independent functionalisation of the interior and exterior pore surface. We explain each step of the pore generation, discuss the underlying assumptions and limitations, and introduce examples of generated cylindrical pore models for chromatography and catalysis.

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