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

来源 :Journal of Bionic Engineering | 被引量 : 0次 | 上传用户:b329066975
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The paper presents a multi-scale modelling approach for simulating macromolecules in fluid flows. Macromolecule transport at low number densities is frequently encountered in biomedical devices, such as separators, detection and analysis systems. Accurate modelling of this process is challenging due to the wide range of physical scales involved. The continuum approach is not valid for low solute concentrations, but the large timescales of the fluid flow make purely molecular simulations prohibitively expensive. A promising multi-scale modelling strategy is provided by the meta-modelling approach considered in this paper. Meta-models are based on the coupled solution of fluid flow equations and equations of motion for a simplified mechanical model of macromolecules. The approach enables simulation of individual macromolecules at macroscopic time scales. Meta-models often rely on particle-corrector algorithms, which impose length constraints on the mechanical model. Lack of robustness of the particle-corrector algorithm employed can lead to slow convergence and numerical instability. A new FAst Linear COrrector (FALCO) algorithm is introduced in this paper, which significantly improves computational efficiency in comparison with the widely used SHAKE algorithm. Validation of the new particle corrector against a simple analytic solution is performed and improved convergence is demonstrated for ssDNA motion in a lid-driven micro-cavity. The paper presents a multi-scale modeling approach for simulating macromolecules in fluid flows. Macromolecule transport at low number densities is frequently encountered in biomedical devices, such as separators, detection and analysis systems. Accurate modeling of this process is challenging due to the wide range of physical scales involved. The continuum approach is not valid for low solute concentrations, but the large timescales of the fluid flow make purely molecular simulations prohibitively expensive. A promising multi-scale modeling strategy is provided by the meta-modeling approach considered in this paper . Meta-models are based on the coupled solution of fluid flow equations and equations of motion for a simplified mechanical model of macromolecules. The approach enables simulation of individual macromolecules at macroscopic time scales. Which impose length constraints on the mechanical model. Lack of robustness of the new-particle-corrector algorithm employed can lead to slow convergence and numerical instability. A new FAst Linear COrrector (FALCO) algorithm is introduced in this paper, which significantly improves computational efficiency in comparison with the widely used SHAKE algorithm. Validation of the new particle corrector against a simple analytic solution is performed and improved convergence is demonstrated for ssDNA motion in a lid-driven micro-cavity.
其他文献
In this paper, we firstly identify the functional modules enriched with differentially expressed genes (DEGs) and characterized by biological processes in speci
Since the 1990s, an ultramicro-particle texture in nano- or micron-sized scale has been continually found in shear planes of various rocks, and recently further
For the nonuniform microscan system where the interframe translation is no longer equivalent to accurate halfpixel, a 2-dimension non-interpolated subpixel algo
针对NP难的最小化最长完工时间和总完工时间无等待流水双目标调度优化问题,分析相应的目标增量性质,提出用非支配划分方法将种群划分为具有不同优先级的Pareto面以提高搜索解
The variation law of cladding thickness as well as the structures and properties of H90-steel clad strip produced by inversion solidification was studied.The in
In order to analyze the maximum power density error with different heat flux distribution parameter values for double ellipsoidal heat source model, a general e
The expression of the solute distribution in columnar crystal zone was deduced when the solid-liquid interface bended periodically,and the quantitative calculat
This study focuses on experiments of Au and Cu dissolved in vapor phase in hydrothernmlfluids. Experiments prove that Au and Cu can re-distribute in vapor phase
To investigate the invasive ability of the residual tumor cells after immunotherapy and explore the feasible approach suppressing the invasion, mice were inocul
Configuration information acquisition and matching are two important steps in the self-reconfiguring process of self-reconfigurable robots. The process of confi