PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866917509028904960 |
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| author | Höllmer, Philipp Smina, Nicole Marquardt, John P. Chen, Michael S. van Kesteren, Steven Sacanna, Stefano Hocky, Glen M. |
| author_facet | Höllmer, Philipp Smina, Nicole Marquardt, John P. Chen, Michael S. van Kesteren, Steven Sacanna, Stefano Hocky, Glen M. |
| contents | Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that prevents irreversible aggregation. Whether oppositely charged colloids crystallize, and which structures they form, depends on several factors, including colloid concentration, charge, and size, as well as the salt concentration of the solution. Molecular dynamics (MD) simulations are a powerful tool for predicting the outcomes of PACS assembly experiments and also provide particle-level insight into the assembly processes. Here, we present an open-source simulation framework, PACSim, that enables MD simulation studies of assembly by PACS across a range of experimentally relevant scenarios. PACSim is built on top of OpenMM, a flexible MD simulation framework that readily supports the implementation of different interaction potentials, as well as integration with other tools such as enhanced-sampling and machine-learning frameworks. We describe the motivation for PACSim, outline its features, report methodological advancements inspired by this framework, and provide examples of its use. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_12870 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly Höllmer, Philipp Smina, Nicole Marquardt, John P. Chen, Michael S. van Kesteren, Steven Sacanna, Stefano Hocky, Glen M. Soft Condensed Matter Statistical Mechanics Chemical Physics Polymer-Attenuated Coulombic Self-Assembly (PACS) is a flexible experimental approach for generating crystals from simple colloidal building blocks. The central components are charged spherical particles coated with a polymer brush that prevents irreversible aggregation. Whether oppositely charged colloids crystallize, and which structures they form, depends on several factors, including colloid concentration, charge, and size, as well as the salt concentration of the solution. Molecular dynamics (MD) simulations are a powerful tool for predicting the outcomes of PACS assembly experiments and also provide particle-level insight into the assembly processes. Here, we present an open-source simulation framework, PACSim, that enables MD simulation studies of assembly by PACS across a range of experimentally relevant scenarios. PACSim is built on top of OpenMM, a flexible MD simulation framework that readily supports the implementation of different interaction potentials, as well as integration with other tools such as enhanced-sampling and machine-learning frameworks. We describe the motivation for PACSim, outline its features, report methodological advancements inspired by this framework, and provide examples of its use. |
| title | PACSim: A Flexible Simulation Framework for Polymer-Attenuated Coulombic Self-Assembly |
| topic | Soft Condensed Matter Statistical Mechanics Chemical Physics |
| url | https://arxiv.org/abs/2605.12870 |