Vapor-Liquid Equilibrium of 1-butanol-Alkanes System by Molecular Simulation

用Gibbs系综的Monte Carlo法模拟了正丁醇。正己烷和正丁醇-正庚烷体系的气液相平衡。在恒定压力0.496 6 MPa、0.294 0 MPa和0.1 MPa下,分别采用恒温恒压的Gibbs系综(NPT-Gibbs)模拟了不同温度下的气液相平衡。计算结果表明,模拟的数据比较准确,在一定温度范围内与实验结果吻合。The Vapor-Liquid equilibrium of 1-butanol/hexane and 1-butanol/heptane was measured by using Gibbs ensemble.The equilibrium data were obtained by the N-PT-Gibbs at the pressures of 0.4966 MPa,0.2940 MPa and 0.1 MPa.Comparing to the experimental data,the simulation results were quite good in some temperature range.国家自然科学基金(50573063);; 高等学校博士点专项基金(20050384013

Molecular simulation of transport behavior of penetrant through silicon-containing polymers

选择PCFF和COMPASS分子力场对橡胶态聚合物PDMS和玻璃态聚合物PS1体系进行模拟。COMPASS力场模拟得到的体系密度,O2和N2在PDMS与PS1中扩散系数更接近实验值。在模型大小一定时,Group-based求和法中截断距离越长,耗用机时越长,但对计算结果改进不大;截断距离为1.3nm时计算结果最好。Ewald方法耗时多而对计算结果却无明显改进。体系大小对扩散系数的计算值影响甚微。体积越小的分子,在聚合物中运动的范围越大,扩散系数越大。氧气和氮气分子在PDMS与PS1中运动轨迹不同,在PS1中氧气运动范围远大于氮气,而在PDMS中氧气运动范围稍大于氮气。小分子运动轨迹基本与聚合物自由体积分布对应,自由体积分数大,扩散系数也大。PCFF and COMPASS force fields were used to describe PDMS and PS1 polymeric systems and to estimate the diffusion coefficient of N2 and O2 through the PDMS and PS1 matrices at 298 K by molecular dynamics simulation.It was found that the COMPASS force field was better in describing the transport behavior of the penetrants.The calculated densities after refinement were in good agreement with the experimental results.The group-based and Ewald summation skills were used to estimate the non-bonded interaction between atoms.Calculation using the Ewald summation method took much longer time without bringing in obvious improvement in density estimation.Various cut-offs in using the group-based summation method did not produce densities with much difference, and the cut-off of 1.3 nm was the best.Two types of diffusions of the small molecules in the polymers were discussed.The diffusion of O2 and N2 in PDMS could be transformed from anomalous to normal motion in 30 ps; while their diffusion in PS1 would take 300 ps transforming from anomalous to normal state.The trajectories of diffusion of N2 and O2 in PDMS or PS1 were different.The motion area of O2 in the PS1 was much larger than N2; however, the former in the PDMS matrix was only slightly larger than the latter.The diffusions of O2 and N2 in the PDMS and PS1 were consistent with the free volumes of polymers.国家自然科学基金项目(50573063);; 高等学校博士点专项基金项目(20050384013)。~

奇异二阶三点边值问题的正解

应用锥中的不动点定理研究奇异二阶三点边值问题的正解的存在性·　采用一种构造Green函数的方法为出发点 ,利用分段定义算子的手法讨论更一般的奇异二阶三点边值问题·　得到了一个正解的存在性定理·　其中的非线性项可以是变号的·江苏省教育基金资助项

POSITIVE SOLUTIONS TO A SINGULAR SECOND ORDER THREE-POINT BOUNDARY VALUE PROBLEM

the Educational Foundation of Jiangshu Provinc

Fast local binary fitting optimization approach for image segmentation

针对灰度不均匀图像难以正确分割和分割结果依赖于初始轮廓的问题,提出一种快速稳定的分割算法,首先通过自适应距离保持水平集演化(AdPlS)算法进行初始分割以获取较好的初始轮廓,然后采用局部二值拟合(lbf)模型进行快速分割。实验表明,改进后的模型有良好的分割效果,较好地解决了分割速度、精度及稳定性之间的矛盾。It is difficult to get the correct segmentation results for the intensity inhomogeneity images,and the segmentation results are very sensitive to the initial contours.Thus,a fast and stable approach was proposed to overcome these disadvantages.First,an Adaptive Distance Preserving Level Set(ADPLS) method was utilized to get a better initial contour.Second,the Local Binary Fitting(LBF) model was used for a further segmentation.The experimental results show that the improved model can achieve good performance and is better to solve the contradiction among the segmentation speed,accuracy and stability.南京军区重点项目(11Z023); 福建省自然科学基金资助项目(2008J0312

Improved Method for Fuzzy C-Means Clustering Algorithm

由于传统的模糊C均值(fuzzy C-MEAnS,fCM)算法没有考虑像素点的空间邻域信息,仅涉及像素的单点灰度,在处理含有噪声的图像时有很大的局限性,因此分割效果较差。针对fCM的缺陷,提出一种新的改进算法,该算法引入gIbbS随机场,将gIbbS随机场先验概率与像素点隶属度的乘积作为新的像素隶属度。实验表明,改进后的算法有良好的分割效果,既可以较为完整地保留图像边界细节,又能较好地去除图像的噪声。The traditional fuzzy C-means (FCM) algorithm has great limitations in dealing with the noisy images owing to not considering the spatial information of the pixels and only involving the pixel gray of a single point,so it's poor in segmenting an image.For the defects of the FCM algorithm,a new improved algorithm is proposed in this article,in which a product of Gibbs priori probability and the membership is regarded as the new pixel membership.Experimental results show that the improved algorithm has a good segmentation result;it can retain more complete edge details of image and can remove the image noise more effectively.南京军区重点项目(项目编号:11Z023); 福建省自然科学基金项目(项目编号:2008J0312

Improvement of Segmentation Correction Model Based on Local Features

基于局部特性的分割校正模型能够在图像分割的同时实现对非均匀场的校正,从而对灰度不均匀图像有较好的分割效果,然而,该模型具有局部特性,且采用多相分割,使得活动轮廓曲线对初始位置较为敏感,且分割速度较慢。针对该不足,通过引入自适应距离保持水平集算法,采用分割校正模型与自适应距离保持水平集相结合的方法,提出一种新的快速分割算法。实验结果表明,该算法可摆脱初始轮廓的限制,避免在分割灰度不均匀图像时边缘泄漏和分割不足现象,并且具有分割快速的特点。Segmentation correction model based on local features can implement the correction of intensity inhomogeneity images,for which has better segmentation effect,but with the local features of the proposed model,and using multiphase segmentation,so that it is sensitive to the initial position of the active contour curve and the segmentation is slow.Aiming at the shortage,a new fast segmentation algorithm is proposed by introducing Adaptive Distance Preserving Level Set(ADPLS) algorithm,combining the segmentation correction model and adaptive distance preserving level set method.Experimental results show that the improved algorithm not only gets rid of the influence of the initial contour,but also avoids the edge leakage and segmentation shortage phenomenon,maintains the fast segmentation.福建省自然科学基金资助项目(2008J0312

A Fully Flexible Potential Model for Carbon Dioxide

A fully flexible potential model for carbon dioxide has been developed to predict the vapor-liquid coexistence properties using the NVT-Gibbs ensemble Monte Carlo technique (GEMC). The average absolute deviation between our simulation and the literature experimental data for saturated liquid and vapor densities is 0.3% and 2.0%, respectively. Compared with the experimental data, our calculated results of critical properties (7.39 Mpa, 304.04 K, and 0.4679 g.cm(-3)) are acceptable and are better than those from the resealing the potential parameters of elementary physical model (EPM2). The agreement of our simulated densities of supercritical carbon dioxide with the experimental data is acceptable in a wide range of pressure and temperature. The radial distribution function estimated at the supercritical conditions suggests that the carbon dioxide is a nonlinear molecule with the C=O bond length of 0.117 nm and the O=C=O bond angle of 176.4 degrees, which are consistent with Car-Parrinello molecular-dynamics (CPMD), whereas the EPM2 model shows large deviation at supercritical state. The predicted self-diffusion coefficients are in agreement with the experiments.National Natural Science Foundation of China [50573063]; Program for New Century Excellent Talents in University of the State Ministry of Education [NCET-05-0566]; Specialized Research Fund for the Doctoral Program of Higher Education of China [2005038401

类泛素蛋白及其中文命名

泛素家族包括泛素及类泛素蛋白,约20种成员蛋白.近年来,泛素家族领域取得了迅猛发展,并已与生物学及医学研究的各个领域相互交叉.泛素家族介导的蛋白质降解和细胞自噬机制的发现分别于2004和2016年获得诺贝尔奖.但是,类泛素蛋白并没有统一规范的中文译名. 2018年4月9日在苏州召开的《泛素家族介导的蛋白质降解和细胞自噬》专著的编委会上,部分作者讨论了类泛素蛋白的中文命名问题,并在随后的\"泛素家族、自噬与疾病\"(Ubiquitinfamily,autophagy anddiseases)苏州会议上提出了类泛素蛋白中文翻译草案,此草案在参加该会议的国内学者及海外华人学者间取得了高度共识.冷泉港亚洲\"泛素家族、自噬与疾病\"苏州会议是由美国冷泉港实验室主办、两年一度、面向全球的英文会议.该会议在海内外华人学者中具有广泛影响,因此,参会华人学者的意见具有一定的代表性.本文介绍了10个类别的类泛素蛋白的中文命名,系统总结了它们的结构特点,并比较了参与各种类泛素化修饰的酶和它们的生物学功能.文章由45名从事该领域研究的专家合作撰写,其中包括中国工程院院士1名,相关学者4名,长江学者3名,国家杰出青年科学基金获得者18名和美国知名高校华人教授4名.他们绝大多数是参加编写即将由科学出版社出版的专著《泛素家族介导的蛋白质降解和细胞自噬》的专家

Y型聚乙二醇干扰素琢-2b注射液治疗HCV基因2/3型慢性丙型肝炎患者疗效和安全性的多中心随机对照试验研究

目的以标准剂量的聚乙二醇干扰素(Peg IFN)α-2a联合利巴韦林作为阳性对照,评价新型试验药物Y型Peg IFNα-2b注射液联合利巴韦林治疗2型/3型慢性丙型肝炎(CHC)患者的疗效和安全性。方法采用多中心、随机开放、阳性药对照的Ⅲ期临床试验,筛选符合要求的2型/3型CHC患者,按照2:1的比例随机分配到Y型Peg IFNα-2b组和Peg IFNα-2a组,同时口服利巴韦林,疗程24 w,停药随访24 w。采用Abbott Real Time HCV Genotype II检测HCV基因型,采用Cobas Taq Man实时定量PCR法检测血清HCV RNA水平。详细记录不良事件。主要疗效指标为持续病毒学应答(SVR),并进行非劣效检验。结果本试验实际入组2型/3型CHC患者255例,实际治疗241例。全分析集(FAS)数据显示,158例试验组和83例对照组患者SVR分别为85.4%(95%CI 79.94%~90.94%)和79.5%(95%CI 70.84%~88.20%,P=0.2402);对符合方案分析集(PPS)人群分析显示,试验组和对照组患者SVR分别为87.9%(95%CI 82.45%~93.27%)和85.9%(95%CI 77.82%~94.01%,P=0.7060),率差的95%可置信区间均符合非劣效标准;对PPS人群分析显示,85.8%受试者获得了早期病毒学应答(RVR),RVR的阳性预测值为90.1%;试验组和对照组不良事件发生率相似,分别为95.6%和95.2%,严重不良事件发生率分别为3.8%和3.6%。结论应用Peg IFNα联合利巴韦林治疗2型/3型CHC患者,新型试验药物Y型Peg IFNα-2b具有与对照药物Peg IFNα-2a相似的疗效和安全性。国家科技部“十二五”重大专项(编号:2012ZX10002-003)；“重大新药创制”十二五科技重大专项(编号:2012ZX09303019)