Research Data Leeds Repository

Data associated with "Automated In Silico Energy Mapping of Facet-Specific Interparticle Interactions"

Moldovan, Alexandru and Penchev, Radoslav and Hardcastle, Thomas and Janowiak, Jakub and Hammond, Robert and Maloney, Andrew and Connell, Simon (2021) Data associated with "Automated In Silico Energy Mapping of Facet-Specific Interparticle Interactions". University of Leeds. [Dataset]

Dataset description

Dataset for paracetamol-paracetamol surface intereactions including morphological data. Particle–particle interactions impact the processability and performance of drug products. Faceted particulates exhibit distinct surface chemistries that affect their adhesion, causing downstream processing challenges such as poor flow, punch sticking, and compaction. Currently, there is a lack of tools to assist formulators in predicting these challenges based on particle properties. Here, we present a methodology for navigating the energy landscape of interparticle interactions. We used molecular mechanics to calculate the interactions between slabs of molecules representing distinct facets. The workflow enables a rapid assessment of the total energy landscape between interacting particles, providing insight into the effects of different surface chemistries and molecular topologies. Previously, the strongest interaction (lowest energy) was used to calculate the propensity to adhere, but we demonstrate that this does not always predict an accurate description of the likely surface interactions. We chose paracetamol to demonstrate the application of this methodology. The most cohesive facets were (101) and (10-1). Comparing surface interactions between particles allows a ranking of the most energetically compatible surfaces. The significance of this ranking and understanding how surface chemistry can impact interparticle interactions is a step toward assisting formulation decisions and improvements in product performance.

Keywords: Surface, particles, adhesion, energy, surface interactions, paracetamol
Subjects: H000 - Engineering > H800 - Chemical, process & energy engineering > H830 - Chemical process engineering
F000 - Physical sciences > F300 - Physics
Divisions: Faculty of Engineering and Physical Sciences > School of Chemical and Process Engineering
Faculty of Engineering and Physical Sciences > School of Physics and Astronomy
Related resources:
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited: 01 Sep 2022 12:37




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