Coarse-grained Dynamics Simulation in Polymer Systems: from Structures to Material Properties

Polymers are widely used in our daily life and industry because of their intrinsic characteristics, such as multi-functionality, low cost, light mass, ease of processability, and excellent chemical stability. Polymers have multiscale space-time properties, which are mainly reflected in the fact that the properties of polymer systems depend not only on chemical structure and molecular properties, but also to a large extent on the aggregation state of molecules, that is, phase structure and condensed state structure. Thanks to the continuous development of simulation methods and the rapid improvement of scientific computation, computer simulation has played an increasingly important role in investigating the structure and properties of polymer systems. Among them, coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers, such as glass transition and entanglement dynamics. This review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit(GPU) algorithms, and discusses the characteristics, applications, and advantages of different simulation methods. Based on recent studies in our group, the main progress of coarse-grained simulation methods in studying the structure, properties and physical mechanism of polymer materials is reviewed. It is anticipated to provide a reference for further development of coarse-grained simulation methods and software suitable for polymer research.     

Enantioselective Pd-catalyzed allylic alkylation of indoles by a new class of chiral ferrocenyl P/S ligands

Chiral ferrocenyl heterobidentate P/S ligands bearing both central and planar chirality were prepared from (S)-Ugi's amine via a three-step modular synthesis. Through systematic screening and optimization, L8 was found to be the best ligand for Pd-catalyzed asymmetric allylic alkylation of indoles with ee's up to 96% being attained.     

Curing theory of A_f-A_g type free radical polymerization (Ⅱ)——Characterization of network structural parameters

By means of the polymer statistical theory, the A_f-A_g type nonlinear free radical polymerization is investigated to give the number of effective elastic chains, the number of effective elastic mers and the average length for the elastic chains. The corresponding quantities for the dangling chains, the number of effective cross-linkage and the modulus are also obtained. Furthermore, the number- and weight-fractions of elastic chains are deduced.     

某尾矿坝暴雨蓄洪溃塌原因分析与综合治理措施

为分析某尾矿坝局部溃决机理和对其进行综合治理,从尾矿颗粒组成及 其物理力学指标、尾矿砂沉积分布特征、调洪引起的坝体渗流条件与浸润线变化以及排水设 施等方面进行了分析,同时进行了相应的滑动稳定性计算. 根据非饱和土理论,认为降雨使 上部子坝非饱和尾亚砂土含水量增加,基质吸力降低导致其抗剪强度下降,水位、浸润线位 置上升、排水措施和加筋不足等是其局部失稳的原因,并对该尾矿坝局部溃决的综合治理措 施提出了若干建议.     

时间相关外场中量子系统时间演化的辛格式

对显含时间的可分线性哈密顿系统构造了2阶模方守恒-辛格式和显式辛格式,并计算了1维有限宽无限深势阱中的电子与模拟激光场的相互作用,结果与理论分析一致。为数值研究时间相关外场中的量子系统,特别是强激光与原子相互作用提供了合理和有效的方法。     

BRC共振能应用于定量探讨Diels—Alder反应

应用生成物和反应物之间的共振能差(△REBRC)可以判定多环苯型烃与马来酐起Diels—Alder反应的活性和确定反应中心。△REBRC和反应的二级速度常数的对数之间存在线性关系（r=0.9785。s=0.3897）,故可从定角度阐明线式稠合及角式稠合对反应活性的不同影响。     

A new perturbation to a critical elliptic problem with a variable exponent

In this paper, we study the following critical elliptic problem with a variable exponent:■,where ■, and ? is a smooth bounded domain in R^N(N≥4). We show that for small enough, there exists a family of bubble solutions concentrating at the negative stable critical point of the function a(x). This is a new perturbation to the critical elliptic equation in contrast to the usual subcritical or supercritical perturbation, and gives the first existence result for the critical elliptic probl...     

水下数字语音通信系统的研究和实现

将相干水声通信技术和混合码激励线形预测语音编码技术相结合进行了研究,设计并实现了一个可应用于浅海水声信道的实时数字语音通信系统.系统针对语音编码数据的特点,根据语音数据对恢复话音重要程度的不同,采用分层的信道编码以减少总体冗余度提高系统传输效率,采用鲁棒的语音帧同步机制、引入缓存机制保证语音数据流的连续性以提高系统整体性能;采用基于信道估计的内嵌二阶锁相环分数间隔判决反馈均衡器以对抗水声信道多径的影响.对该系统进行的海试在6 km和11 km距离上成功地实现了较高质量(可分辨出不同说话人)的实时水下语音通信,海试结果表明该系统可以应用于半双工实时水下数字语音通信.     

一个共轭梯度方法全局收敛性的判别准则

本文建立了一个共轭梯度方法全局收敛性的判别准则,基于这一准则证明了一类三参数共轭梯度法的全局收敛性及DY方法的一个变形的全局收敛性.