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一维有序单链水红外吸收光谱的分子动力学模拟 被引量:1
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作者 章其林 王瑞丰 +2 位作者 周同 王允杰 刘琪 《物理学报》 SCIE EI CAS CSCD 北大核心 2023年第8期176-184,共9页
水在纳米通道中会表现出与体相水不一样的独特结构和动力学性质,但现有实验技术依然无法有效地进行探测和表征.光谱是用于研究和鉴别物质成分及其特性的有效技术手段,因此本文利用分子动力学模拟计算了受限在(6,6)单壁碳纳米管中一维有... 水在纳米通道中会表现出与体相水不一样的独特结构和动力学性质,但现有实验技术依然无法有效地进行探测和表征.光谱是用于研究和鉴别物质成分及其特性的有效技术手段,因此本文利用分子动力学模拟计算了受限在(6,6)单壁碳纳米管中一维有序单链状水(single-file water,SW)的红外吸收光谱,研究发现SW在0—35 THz区域内的主峰相对于体相水有明显的蓝移和增强,分析表明是由于SW的有序性导致分子间的摆转(libration)振动(包括rock,twist,wag三种模式)耦合权重发生变化引起的,即频率较高的twist和wag模式在SW中相对体相水中束缚能减小,振动相对容易发生,从而导致谱峰发生蓝移和增强.与此同时,研究表明SW光谱分量特性能很好地预测和解释SW的结构和动力学性质.进一步地,太赫兹电场效应模拟实验验证了SW的红外吸收能力基本符合光谱的分布特性. 展开更多
关键词 单链水 红外吸收光谱 分子动力学 太赫兹电场
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描述碳纳米管内水分子单链的深度学习势
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作者 胡元虎 赵文 仇虎 《南京航空航天大学学报》 CAS CSCD 北大核心 2023年第3期507-514,共8页
碳纳米管通道内的受限水具有与体相水截然不同的物理力学性质。当纳米管直径低至约0.8 nm时,通道内水分子形成与生物水通道内类似的单链结构,并显现出极高的流速和离子排斥能力。尽管基于经验势的分子动力学模拟在揭示单链水的奇特行为... 碳纳米管通道内的受限水具有与体相水截然不同的物理力学性质。当纳米管直径低至约0.8 nm时,通道内水分子形成与生物水通道内类似的单链结构,并显现出极高的流速和离子排斥能力。尽管基于经验势的分子动力学模拟在揭示单链水的奇特行为方面发挥了重要作用,但其模拟结果通常依赖于水模型和壁面-水作用参数选取。本文以从头算分子动力学计算结果为数据集,通过深度神经网络训练获得描述碳纳米管内单链水的深度学习势。基于深度学习势的分子动力学模拟在势能和原子受力方面具有近似第一性原理水平的准确性但低得多的计算成本,能准确重现从头算分子动力学得到的单链水性质,包括O-H键长、H-O-H键角、取向角和密度分布等。此外,本文对比了该深度学习势与常用经典水模型所得结果的异同。本文所构建的深度学习势为以接近第一性原理的准确性进行碳纳米管内单链水体系的大尺寸、长时间模拟提供了可能。 展开更多
关键词 碳纳米管 物理力学 深度学习势 单链水 分子动力学 从头算分子动力学
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Synthesis and Crystal Structure of a Novel Polymer Copper(Ⅱ) Complex
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作者 王军 卑凤利 +3 位作者 李人宇 杨绪杰 陆路德 汪信 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2003年第6期665-668,共4页
A novel chain complex was synthesized and its crystal structure has been deter- mined by X-ray diffraction technique. It was found that the local coordination geometry around Cu(Ⅱ) is a distorted tetrahedron and C14H... A novel chain complex was synthesized and its crystal structure has been deter- mined by X-ray diffraction technique. It was found that the local coordination geometry around Cu(Ⅱ) is a distorted tetrahedron and C14H9CuNO3CH3OH is bridged by the carboxylate oxygen atom to form an infinite one-dimensional linear chain. The hydrogen bond exists between O(1) and solvate molecule O(4). The crystal belongs to monoclinic, space group P21 with a = 9.6650(19), b = 7.1280(14), c = 9.925(2) ? b = 98.39(3)? V = 676.4(2) 3, Z = 2, F(000) = 342 and m(MoK? = 1.629 mm-1 . 展开更多
关键词 SALICYLALDEHYDE o-aminobenzoic acid crystal structure one-dimensional chain N-salicylidene-2-amino-phenylacidato copper(Ⅱ)
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Glucose detection at attomole levels using dynamic light scattering and gold nanoparticles 被引量:1
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作者 MIAO XiangMin FENG ZhaoZhong +1 位作者 TIAN Jun PENG Xue 《Science China Chemistry》 SCIE EI CAS 2014年第7期1026-1031,共6页
Glucose is directly related to brain activity and to diabetes. Therefore, developing a rapid and sensitive method for glucose de- tection is essential. Here, label-free glucose detection at attomole levels was realize... Glucose is directly related to brain activity and to diabetes. Therefore, developing a rapid and sensitive method for glucose de- tection is essential. Here, label-free glucose detection at attomole levels was realized by detecting the average diameter change of gold nanoparticles (AuNPs) utilizing dynamic light scattering (DLS). Single-strand DNA (ssDNA) adsorbed into the AuNPs' surfaces and prevented them from aggregating in solution that contained NaC1. However, ssDNA cleaved onto ssDNA fragments upon addition of glucose, and these fragments could not adsorb onto the AuNPs' surfaces. Therefore, in high-salt solution, AuNPs would aggregate and their average diameter would increase. Based on monitoring the average diameter of AuNPs with DLS, glucose could be detected in the range from 15 pmol/L to 2.0 nmol/L, with a detection limit of 8.3 pmol/L. Satisfactory results were also obtained when the proposed method was applied in human serum glucose detection. 展开更多
关键词 GLUCOSE dynamic light scattering gold nanoparticles
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