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基于分子晶体序参数与K-means聚类的TNT晶型转化有限温度弦研究 被引量:1
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作者 常玲玲 任福德 +6 位作者 刘英哲 葛忠学 王晓磊 邱丽莉 孟子晖 王艳红 曹端林 《火炸药学报》 EI CAS CSCD 北大核心 2023年第6期545-552,I0004,共9页
为揭示炸药转晶稀有事件的分子机制,分别构建了基于键距离(即分子间距离)与键取向和分子取向的两类序参数,借助基于Euclidean距离和密度权重的K-means聚类算法进行了序参数的增强采样。结果表明,基于分子晶体序参数与K-means聚类的增强... 为揭示炸药转晶稀有事件的分子机制,分别构建了基于键距离(即分子间距离)与键取向和分子取向的两类序参数,借助基于Euclidean距离和密度权重的K-means聚类算法进行了序参数的增强采样。结果表明,基于分子晶体序参数与K-means聚类的增强采样改进了稀有事件常规有限温度弦方法,使自由能快速收敛。将该方法用于TNT晶型转化的研究,避免了分子晶体序参数“维数爆炸”,获得了平均力势面,验证了基于分子晶体序参数与K-means聚类有限温度弦方法在炸药晶型转化研究中的有效性,探明了TNT(O)与TNT(M)之间界面诱导、局部引发、多核非同步生长的晶型转变过程。 展开更多
关键词 物理化学 晶型转化 有限温度弦 K-means聚类采样 分子晶体序参数 TNT
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Study of Molecular Polarizabilities and Orientational Order Parameter in the Nematic Phase of 6.O12O.6 and 7.O12O.7
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作者 Parameswara Rao Alapati D. Bhuyan +4 位作者 D. Madhavi Latha P. Pardhasaradhi V. G. K. M. Pisipati P. V. Datta Prasad K. N. Singh 《World Journal of Condensed Matter Physics》 2011年第4期167-174,共8页
As a part of our systematic study of the physical properties of the compounds of symmetric liquid crystal dimer homologous series, α,ω-bis-(4-n-alkylaniline benzylidene-4’-oxy) alkanes (m.OnO.m), we report here an ... As a part of our systematic study of the physical properties of the compounds of symmetric liquid crystal dimer homologous series, α,ω-bis-(4-n-alkylaniline benzylidene-4’-oxy) alkanes (m.OnO.m), we report here an optical study of two nematogenic compounds of this series viz., 6.O12O.6 and 7.O12O.7 by carrying out the measurement of extraordinary and ordinary refractive indices using modified spectrometer. The molecular polarizability anisotropies are evaluated using Lippincott δ-function model, the molecular vibration method, Haller’s extrapolation method and scaling factor method. The molecular polrizabilities, αe and αo are calculated using Vuks’ isotropic field model and Neugebauer’s anisotropic field model. The orientational order parameter, S, is estimated by using the molecular polarizability values calculated from refractive index and denstity data as well as polarizability anisotropy values calculated as a function of temperature in the nematic phase of both of the dimers. These values are discussed with reference to the order parameter values obtained directly from the optical birefringence, Δn, data without assuming any internal field. A comparison of the order parameter values from all of these methods was carried out in the light of available literature data. 展开更多
关键词 SYMMETRIC Liquid crystal DIMERS Refractive Index Orientational order parameter molecular POLARIZABILITY
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