An Efficient Multi-Scale Modelling Approach for ssDNA Motion in Fluid Flow

摘要: The paper presents a multi-scale modelling approach for simulating macromolecules in fluid flows. Macromolecule transport at low number densities is frequently encountered biomedical devices, such as separators, detection and analysis systems. Accurate of this process challenging due to the wide range physical scales involved. continuum not valid solute concentrations, but large timescales flow make purely molecular simulations prohibitively expensive. A promising strategy provided by meta-modelling considered paper. Meta-models are based on coupled solution equations motion simplified mechanical model macromolecules. enables simulation individual macroscopic time scales. often rely particle-corrector algorithms, which impose length constraints model. Lack robustness algorithm employed can lead slow convergence numerical instability. new FAst Linear COrrector (FALCO) introduced paper, significantly improves computational efficiency comparison with widely used SHAKE algorithm. Validation particle corrector against simple analytic performed improved demonstrated ssDNA lid-driven micro-cavity.