大学物理实验网络教学平台的建构与应用

利用多媒体开发软件及网页制作工具,建构了一个大学物理实验网络教学平台。介绍了此平台的详细设计方案,以及它所具有的功能和特点,探索大学物理实验多媒体网络辅助教学的新应用。     

PAMAM树枝形分子与KALP肽相互作用的计算机模拟研究

采用粗粒化的分子动力学模拟研究了跨膜多肽,lysine-flanked peptide(KALP),对第四代聚酰胺-胺(PAMAM)树枝形分子形态结构的影响.考虑了中性和酸性两种不同pH环境下两个分子间的相互作用行为.计算了PAMAM分子的回转半径、非球形因子、相对于树枝形分子质心的径向密度分布函数,和两分子间的平均力势.模拟发现在两种pH环境下KALP多肽对树枝形分子的大小、形状及密度分布影响不大,证实了PAMAM树枝形分子内部有一定空间容纳KALP多肽分子.自由能的计算结果表明酸性pH环境中PAMAM分子排斥KALP肽,无法形成复合结构;在中性pH环境中,两种分子也不容易形成稳定的复合结构.     

表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究

采用粗粒化的分子动力学模拟,研究了末端修饰富勒烯(C60)的聚酰胺-胺(PAMAM)树枝状分子在水溶液中的结构变化以及其与磷脂膜相互作用行为.发现修饰后的PAMAM分子大小随嫁接数目的增多而减小,而形状变化并不明显,分子仍是近球形结构;同时发现C60分子因疏水作用聚集在一起.与膜作用后,因C60分子插入到双层膜内,导致分子由球形稍微向椭球形改变,分子大小也稍微增大.同时发现PAMAM分子紧紧分布在磷脂膜表面,局域膜厚度变小.     

“十”字形自驱单元形成寡聚体的动力学行为

探索自驱粒子形状对自组装结构和动力学的影响是软物质研究的前沿课题.组装基元形成的寡聚体及其动力学是大量粒子形成组装结构的基础.本文设计了一种“十”字形自驱粒子,发现其可以形成数种不同构型的寡聚体,计算了寡聚体(二、三、四聚体)的均方位移、角速度、角速度分布概率、轨迹曲率分布概率等.寡聚体的运动行为可分为两类:一类是合力为零但力矩不为零,寡聚体进行小半径的偏心旋转;另一类是合力不为零力矩也不为零,寡聚体呈现大半径的偏心旋转.寡聚体的平动动力学在短时间尺度(大致约为1—2 s,与其角速度有关)都呈现超扩散现象,但转动速度受寡聚体结构影响;力矩越大,转动惯量越小,角速度越大.对于三聚体,轨迹曲率与角速度有关,角速度越大,曲率也越大.     

Transport coefficients and mechanical response in hard-disk colloidal suspensions

We investigate the transport properties and mechanical response of glassy hard disks using nonlinear Langevin equation theory.We derive expressions for the elastic shear modulus and viscosity in two dimensions on the basis of thermalactivated barrier-hopping dynamics and mechanically accelerated motion.Dense hard disks exhibit phenomena such as softening elasticity,shear-thinning of viscosity,and yielding upon deformation,which are qualitatively similar to dense hard-sphere colloidal suspensions in three dimensions.These phenomena can be ascribed to stress-induced "landscape tilting".Quantitative comparisons of these phenomena between hard disks and hard spheres are presented.Interestingly,we find that the density dependence of yield stress in hard disks is much more significant than in hard spheres.Our work provides a foundation for further generalizing the nonlinear Langevin equation theory to address slow dynamics and rheological behavior in binary or polydisperse mixtures of hard or soft disks.     

Anomalous boundary deformation induced by enclosed active particles

We simulate a two-dimensional model of a round soft boundary enclosed with self-propelled particles. Persistent motion drives these particles to accumulate near the boundary, thereby dramatically deforming the boundary shape through collisions. Quantitative analyses of the boundary shape and the particle distribution show that there are two typical regimes in the variation of the morphology with the increase of self-propulsion of particles. One is under small forces, characterized by the radially inhomogeneous distribution of particles and the suppression of local fluctuations of the almost round boundary, and the other is under large forces, featured by the angularly inhomogeneous distribution of particles and the global shape deformation of the boundary. These two features are strongly cooperative. We also find different mechanisms in the particle relocation at low and high particle concentrations.     

聚酰胺-胺树枝形大分子导致α-突触核蛋白聚集动力学变缓

采用基于Martini力场的粗粒化分子动力学模拟研究了聚酰胺-胺(PAMAM)树枝形大分子对α-突触核蛋白NAC区域聚集行为的影响,发现PAMAM树枝形分子的存在延缓了NAC区域聚集过程,增长了聚集体形成的时间.团簇形成的主要时间段里,大小与时间满足一定标度关系(～t^γ),且存在PAMAM时,标度指数γ减小. PAMAM大分子的代数和浓度越高,聚集体形成时间就越长;研究结果支持实验提出的“动力学抑制”猜想.