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

ABSTRACT

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.

KEYWORDS:

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

Acknowledgments

This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation), project ID 358283783 -- SFB 1333 (N.H.) and grant TA 268/11-1 (U.T.), by the Ministry of Science, Research and Arts, and the Universities of the State of Baden-Württemberg, Germany (N.H.), and by the Federal Ministry of Education and Research of Germany under project number 16FDM008 (N.H.).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) [TA 268/11-1 (U.T.), 358283783 - SFB 1333 (N.H.)] and by Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg and by Bundesministerium für Bildung und Forschung under project number 16FDM008 (N.H.).