RESUMO
A bead-spring model for semi-flexible macromolecules is developed to overcome the deficiencies of the current coarse-grained bead-spring models. Specifically, model improvements are achieved through incorporation of a bending potential. The new model is designed to accurately describe the correlation along the backbone of the chain, segmental length, and force-extension behavior of the macromolecule even at the limit of 1 Kuhn step per spring. The relaxation time of different Rouse modes is used to demonstrate the capabilities of the new model in predicting chain dynamics.
RESUMO
Excluded volume and hydrodynamic interactions play a central role in macromolecular dynamics under equilibrium and non-equilibrium settings. The high computational cost of incorporating the influence of hydrodynamic interaction in meso-scale simulation of polymer dynamics has motivated much research on development of high fidelity and cost efficient techniques. Among them, the Chebyshev polynomial based techniques and the Krylov subspace methods are most promising. To this end, in this study we have developed a series of semi-implicit predictor-corrector Brownian dynamics algorithms for bead-spring chain micromechanical model of polymers that utilizes either the Chebyshev or the Krylov framework. The efficiency and fidelity of these new algorithms in equilibrium (radius of gyration and diffusivity) and non-equilibrium conditions (transient planar extensional flow) are demonstrated with particular emphasis on the new enhancements of the Chebyshev polynomial and the Krylov subspace methods. In turn, the algorithm with the highest efficiency and fidelity, namely, the Krylov subspace method, is used to simulate dilute solutions of high molecular weight polystyrene in uniaxial extensional flow. Finally, it is demonstrated that the bead-spring Brownian dynamics simulation with appropriate inclusion of excluded volume and hydrodynamic interactions can quantitatively predict the observed extensional hardening of polystyrene dilute solutions over a broad molecular weight range.
Assuntos
Algoritmos , Coloides/química , Difusão , Hidrodinâmica , Modelos Químicos , Modelos Moleculares , Polímeros/química , Reologia/métodos , Simulação por ComputadorRESUMO
Correction for 'A system for the high-throughput measurement of the shear modulus distribution of human red blood cells' by Amir Saadat et al., Lab Chip, 2020, 20, 2927-2936, DOI: 10.1039/D0LC00283F.
RESUMO
Reduced deformability of red blood cells (RBCs) can affect the hemodynamics of the microcirculation and reduce oxygen transport efficiency. It is also well known that reduced RBC deformability is a signature of various physical disorders, including sepsis, and that the primary determinant of RBC deformability is the membrane shear modulus. To measure the distribution of an individual's RBC shear modulus with high throughput, we a) developed a high-fidelity computational model of RBCs in confined microchannels to inform design decisions; b) created a novel experimental system combining microfluidic flow, imaging, and image analysis; and c) performed automated comparisons between measured quantities and numerical predictions to extract quantitative measures of the RBC shear modulus for each of thousands of cells. We applied our computational simulation platform to construct the appropriate deformability figure(s) of merit to quantify RBC stiffness based on an experimentally measured, steady-state cell shape in flow through a microchannel. In particular, we determined a shape parameter based on the second moment of the cell shape that is sensitive to the changes in the membrane stiffness and cell size. We then conducted microfluidic experiments and developed custom automated image processing codes to identify and track the position and shape of individual RBCs within micro-constrictions. The fabricated microchannels include a square cross-section imaging region (7 by 7 µm) and we applied order 10 kPa pressure differences to induce order 10 mm s-1 cell velocities. The combination of modeling, microfluidics, and imaging enables, for the first time, quantitative measurement of the shear moduli of thousands of RBCs in human blood samples. We demonstrate the high-throughput features by sensitive quantification of the changes in the distribution of RBC stiffness with aging. This combined measurement and computational platform is ultimately intended to diagnose blood cell disorders in patients.
Assuntos
Deformação Eritrocítica , Eritrócitos , Forma Celular , Contagem de Eritrócitos , Humanos , MicrofluídicaRESUMO
Meningiomas are benign tumors origin from central nervous system. They usually involve cephalic, paravertebral soft tissues, skin and in rare cases in the ear, temporal bone, mandible, foot, lung, and mediastinum. In this case, we report an unusual case of meningioma which placed in the fourth ventricle. A 14-year-old man with seizure and headache referred to our ward. The magnetic resonance imaging reported bilateral acoustic neuroma and fourth ventricle meningioma. The patient was scheduled for total tumor resection and the histopathology revealed psammomatous type of meningioma. The patient discharged with good general status.
RESUMO
Evaluating the concentration dependence of static and dynamic properties of macromolecules in semidilute polymer solutions requires accurate calculation of long-range hydrodynamic interactions (HI) and short range excluded volume (EV) forces. In conventional Brownian dynamics simulations (BDS), computation of HI necessitates construction of a dense diffusion tensor commonly performed via Ewald summation. Krylov subspace techniques allow efficient decomposition of this tensor [computational cost scales as O(N^{2}), where N is the total number of beads in bead-spring representation of macromolecules in a simulation box] and computation of Brownian displacements in the box. In this paper, a matrix-free approach for calculation of HI is implemented which leads to O(NlogN) scaling of computational expense. The fidelity of the algorithm is demonstrated by evaluating the asymptotic value of center-of-mass diffusivity of polymer molecules at very low concentrations and their radius of gyration scaling as a function of number of beads for dilute and semidilute solutions (with concentrations up to 5 times the overlap concentration). In turn, a favorable comparison between our results and the blob theory is shown.