Multiscale modeling of the dynamics of solids at finite temperature

We develop a general multiscale method for coupling atomistic and continuum simulations using the framework of the heterogeneous multiscale method (HMM). Both the atomistic and the continuum models are formulated in the form of conservation laws of mass, momentum and energy. A macroscale solver, here the finite volume scheme, is used everywhere on a macrogrid; whenever necessary the macroscale fluxes are computed using the microscale model, which is in turn constrained by the local macrostate of the system, e.g. the deformation gradient tensor, the mean velocity and the local temperature. We discuss how these constraints can be imposed in the form of boundary conditions. When isolated defects are present, we develop an additional strategy for defect tracking. This method naturally decouples the atomistic time scales from the continuum time scale. Applications to shock propagation, thermal expansion, phase boundary and twin boundary dynamics are presented.     

3-取代吲哚衍生物抗肿瘤活性研究进展

吲哚是一种自然界中广泛存在的化合物,具有抗肿瘤、抗氧化、抗菌等生物活性。在吲哚3-位引入不同的取代基,进行结构的修饰与改造一直是药物研究的热点。本文归纳总结了近年来相关的文献,对吡唑及吡唑啉类、二唑及三唑类、与2-位成环类等不同杂环取代的3-取代吲哚衍生物的抗肿瘤活性进行系统性的综述,以期为高活性抗肿瘤药物的研发提供一定的理论基础。     

Gauge finite element method for incompressible flows

A finite element method for computing viscous incompressible flows based on the gauge formulation introduced in [Weinan E, Liu J‐G. Gauge method for viscous incompressible flows. Journal of Computational Physics (submitted)] is presented. This formulation replaces the pressure by a gauge variable. This new gauge variable is a numerical tool and differs from the standard gauge variable that arises from decomposing a compressible velocity field. It has the advantage that an additional boundary condition can be assigned to the gauge variable, thus eliminating the issue of a pressure boundary condition associated with the original primitive variable formulation. The computational task is then reduced to solving standard heat and Poisson equations, which are approximated by straightforward, piecewise linear (or higher‐order) finite elements. This method can achieve high‐order accuracy at a cost comparable with that of solving standard heat and Poisson equations. It is naturally adapted to complex geometry and it is much simpler than traditional finite element methods for incompressible flows. Several numerical examples on both structured and unstructured grids are presented. Copyright © 2000 John Wiley & Sons, Ltd.     

Blowup of solutions of the unsteady Prandtl's equation

We prove that for certain classes of compactly supported C^∞ initial data, smooth solutions of the unsteady Prandtl's equation blow up in finite time. © 1997 John Wiley & Sons, Inc.     

Advance and Designing Strategies in Polymeric Antifungal Agents Inspired by Membrane-Active Peptides

The high-mortality invasive fungal infections seriously threaten the lives of immunocompromised people. Host defense peptides and cell-penetrating peptides are representative membrane-active peptides with different functions. Among them, host defense peptides mimicking is a valid strategy in the design of synthetic antifungal agents. Despite the brilliance in the field of intracellular delivery, the potential of cell-penetrating peptides and their mimics for designing antifungal agents has been overlooked. In this concept article, we describe the structural design of synthetic antifungal polymers as mimics of host defense peptides, and highlight the effectiveness and potential of cell-penetrating peptide-inspired strategy in designing potent and selective antifungal polymeric agents. In addition, an outlook for further expanding the design horizons of antifungal polymers is also presented.     

HPLC–MS/MS Analysis and Study on the Adsorption/Desorption Characteristics of Ginsenosides on Anion-Exchange Macroporous Resins

Chromatographia - Anion exchange resin is a modified version of polar/nonpolar macro porous resins with enhanced selectivity on compounds carrying negative charges. Although it is a promising...     

A multiscale coupling method for the modeling of dynamics of solids with application to brittle cracks

We present a multiscale model for numerical simulations of dynamics of crystalline solids. The method combines the continuum nonlinear elasto-dynamics model, which models the stress waves and physical loading conditions, and molecular dynamics model, which provides the nonlinear constitutive relation and resolves the atomic structures near local defects. The coupling of the two models is achieved based on a general framework for multiscale modeling – the heterogeneous multiscale method (HMM). We derive an explicit coupling condition at the atomistic/continuum interface. Application to the dynamics of brittle cracks under various loading conditions is presented as test examples.     

Collapse transition in thin films of poly(methoxydiethylenglycol acrylate)

The thermal behavior of poly(methoxydiethylenglycol acrylate) (PMDEGA) is studied in thin hydrogel films on solid supports and is compared with the behavior in aqueous solution. The PMDEGA hydrogel film thickness is varied from 2 to 422?nm. Initially, these films are homogenous, as measured with optical microscopy, atomic force microscopy, X-ray reflectivity, and grazing-incidence small-angle X-ray scattering (GISAXS). However, they tend to de-wet when stored under ambient conditions. Along the surface normal, no long-ranged correlations between substrate and film surface are detected with GISAXS, due to the high mobility of the polymer at room temperature. The swelling of the hydrogel films as a function of the water vapor pressure and the temperature are probed for saturated water vapor pressures between 2,380 and 3,170?Pa. While the swelling capability is found to increase with water vapor pressure, swelling in dependence on the temperature revealed a collapse phase transition of a lower critical solution temperature type. The transition temperature decreases from 40.6?°C to 36.6?°C with increasing film thickness, but is independent of the thickness for very thin films below a thickness of 40?nm. The observed transition temperature range compares well with the cloud points observed in dilute (0.1?wt.%) and semi-dilute (5?wt.%) solution which decrease from 45?°C to 39?°C with increasing concentration.     

Convergence of a Stochastic Method for the Modeling of Polymeric Fluids

We present a convergence analysis of a stochastic method for numerical modeling of complex fluids using Brownian configuration fields (BCF) for shear flows. The analysis takes into account the special structure of the stochastic partial differential equations for shear flows. We establish the optimal rate of convergence. We also analyze the nature of the error by providing its leading order asymptotics.