Molecular dynamics simulations of hydrogen-bond dynamics and far-infrared spectra of hydration water

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:nhybgt12
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  Recently,the mixed monolayer-protected Au nanoparticles(MPANs)have received much attention due to their potential applications in biosensing,catalysis,drug delivery,and molecular recognition,since more desired properties of mixed MPANs can be achieved not only by varying the size of Au core and ligand length but also by changing the composition and relative position of mixed ligands.A comprehensive understanding of the physical and chemical properties of mixed MPANs is significantly favorable to design and synthesize various MPANs with tailored properties.One of the most crucial properties is the structure and dynamics of hydrogen-bond(HB)network in the hydration layer of mixed MPANs,which play an important role in determining the interfacial properties of functionalized nanomaterials.
其他文献
  Here,we explore the enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposites for the first time by performing extensive density functiona
会议
目前,我国中小学音乐教学中多媒体的使用状况不容乐观,很多学校在运用多媒体教学手段时存在很多问题。本文主要分析了当前我国中小学音乐教学中多媒体运用的现状,论述了多媒
  The interactions between CO2 and various surface functional groups and terminations in activated carbon were examined using high-accuracy ab-initio methods.
会议
  Much effort has been devoted to the work of graphene-modification,as graphene and its derivatives possess potential applications in physics,chemistry and ma
会议
背景:自然流产是指因自然原因(非人为目的)造成的孕周不足28周、胎儿体重不足1000g而妊娠终止。染色体异常等细胞遗传学因素在自然流产的发生、发展、结局中起到了十分重要的作
词汇是语言知识的重要组成部分.在高中阶段,学生在日常英文阅读和英语学习中会接触到大量单词,因此词汇教学也是高中英语教学的重点.但在高中英语词汇教学中,学生和教师面临
期刊
  The application of the thermochromic material VO2 is restricted by its high critical temperature of metal-insulator transition(MIT)at about 68 ℃,unfavorabl
会议
苏云金杆菌(Bt)是目前产量最大、应用最广的微生物杀虫剂。随着转Bt基因作物的广泛种植,其安全性问题已受到了广泛的重视。研究发现,转Bt基因作物释放的毒素很容易被土壤矿物颗粒
情境教学法是指在教学的过程中,教师有目的地引入具有一定情绪色彩的、有具体形象为主体的生动场景,引发学生特定的态度体验,从而帮助学生理解教材,促使学生学习英语的教学方
期刊
多年来,有关中国民族声乐的概念范畴一直存在诸多歧见,本文在分析前人观点的基础上,站在历史与当下的双重视角,阐述了个人的看法。在此基础上,对中国民族声乐艺术的社会文化背景与