Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866914082251079680 |
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| author | Cha, Jinny Darko, Wilfred Kwabena Palmer, Jeremy C. Howard, Michael P. |
| author_facet | Cha, Jinny Darko, Wilfred Kwabena Palmer, Jeremy C. Howard, Michael P. |
| contents | Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interact through pairwise forces, MPCD solvent particles undergo momentum-exchanging collisions within spatially localized cells according to prescribed rules. The conventional MPCD algorithm employs cubic collision cells, but this choice is not optimal for systems that are most naturally described using skewed simulation boxes. Here, we investigate the behavior of a modified MPCD scheme in which the collision cells are aligned with the vectors that define a triclinic (parallelepiped) simulation box. We find that skewing the collision cells has a small but statistically significant impact on the transport properties of the pure solvent. Similar, but more pronounced, effects are found for nearly hard spheres in solution, including a significant decrease in their nominal self-diffusion coefficient and unphysical anisotropy in their self-diffusion tensor. Thus, our analysis indicates that skewed MPCD collision cells may result in spurious behavior and should be used with caution. We posit that these artifacts may be mitigated by grid-free schemes for placing particles into collision cells. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_07446 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations Cha, Jinny Darko, Wilfred Kwabena Palmer, Jeremy C. Howard, Michael P. Soft Condensed Matter Multiparticle collision dynamics (MPCD) is a mesoscale simulation technique that uses a simplified solvent to model hydrodynamic interactions. Rather than interact through pairwise forces, MPCD solvent particles undergo momentum-exchanging collisions within spatially localized cells according to prescribed rules. The conventional MPCD algorithm employs cubic collision cells, but this choice is not optimal for systems that are most naturally described using skewed simulation boxes. Here, we investigate the behavior of a modified MPCD scheme in which the collision cells are aligned with the vectors that define a triclinic (parallelepiped) simulation box. We find that skewing the collision cells has a small but statistically significant impact on the transport properties of the pure solvent. Similar, but more pronounced, effects are found for nearly hard spheres in solution, including a significant decrease in their nominal self-diffusion coefficient and unphysical anisotropy in their self-diffusion tensor. Thus, our analysis indicates that skewed MPCD collision cells may result in spurious behavior and should be used with caution. We posit that these artifacts may be mitigated by grid-free schemes for placing particles into collision cells. |
| title | Effects of skewing collision cells on transport properties in multiparticle collision dynamics simulations |
| topic | Soft Condensed Matter |
| url | https://arxiv.org/abs/2510.07446 |