The application of the molecular dynamics simulation based one the molecular orbital calculation to the vitreous state
基于分子轨道计算的分子动力学模拟在玻璃态中的应用
基本信息
- 批准号:13650734
- 负责人:
- 金额:$ 0.9万
- 依托单位:
- 依托单位国家:日本
- 项目类别:Grant-in-Aid for Scientific Research (C)
- 财政年份:2001
- 资助国家:日本
- 起止时间:2001 至 2003
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
The molecular dynamics (MD) simulation with electronic state, which was calculated by use of molecular orbital method, was produced and the vitreous state was simulation by this method.. The potential energies of the clusters were calculated using GAMESS, which is one of the programs for ab initio molecular orbital method. By decomposing the potential energies in the potential function of the atomic distance and the bond angle, the parameter of the potential function was estimated. We applied this method to SiO_2, B_2O_3 and P_2O_5 systems.The parameters of the function of the atomic distance and bond angle could be obtained. (1)The radial distribution curves calculated from the structural models obtained from the molecular dynamics simulation using the obtained potentials and they were compared with the observed ones. (2)The vibrational spectra were calculated from the trace of the coordinates of the simulation. We also calculated radial distribution curves and vibrational spectra from the structural models based on TTAM and BKS potentials. The agreement of the radial distribution curves and vibrational modes and wavenumber, could be obtained from the structural models of our simulations. However, it is difficult to find that the potential parameters. The radial distribution curves and vibrationl frequencies calculated using the parameters be agreed with the observed ones simultaneously. The two-body potentials for B2O3 and P2O5 systems were evaluated. It was confirmed that the vitreous state using the potential parameters and that the structure models, which correspond to the crystal structure could be obtained.
利用分子轨道方法计算了电子态,并对玻璃态进行了分子动力学模拟。用从头算分子轨道方法的GAMESS程序计算了团簇的势能。通过对原子间距和键角的势函数中的势能进行分解,得到了势函数的参数。将此方法应用于SiO_2,B_2O_3,P_2O_5体系,得到了原子间距和键角函数的参数。(1)根据分子动力学模拟得到的结构模型计算径向分布曲线,并与观测值进行比较。(2)由模拟的坐标轨迹计算振动光谱。我们还计算了基于TTAM和BKS势的结构模型的径向分布曲线和振动光谱。从模拟的结构模型中可以得到径向分布曲线与振动模式和波数的一致性。然而,很难找到潜在的参数。用这些参数计算的径向分布曲线和振动频率与实测值吻合较好。计算了B_2O_3和P_2O_5体系的二体势。证实了使用势参数的玻璃态和可以获得对应于晶体结构的结构模型。
项目成果
期刊论文数量(12)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
A.Makishima, Y.Orihara, K.Soga, H.Inoue: "Preparation and optical properties of TPPS-doped metal-carboxylate glasses"Science and technology of Advanced Materials. 2. 405-410 (2001)
A.Makishima、Y.Orihara、K.Soga、H.Inoue:“TPPS掺杂金属羧酸盐玻璃的制备及其光学性能”先进材料科学与技术。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Structural Studies of PbF_2-ZnF_2-XF_3(X=Ga, In) Glasses
PbF_2-ZnF_2-XF_3(X=Ga, In)玻璃的结构研究
- DOI:
- 发表时间:2005
- 期刊:
- 影响因子:0
- 作者:H.Inoue;F.UTSUNO;I.YASUI;H.HABUTA;A.MAKISHIMA
- 通讯作者:A.MAKISHIMA
Molecular Dynamics of Vitreous State by Ionic Pair Potentials
离子对势的玻璃态分子动力学
- DOI:
- 发表时间:2004
- 期刊:
- 影响因子:0
- 作者:H.Inoue;F UTSUNO;I.YASUI
- 通讯作者:I.YASUI
The effects of Crystal-Fields on the Optical Properties of Pr:ZBLAN glass
晶体场对Pr:ZBLAN玻璃光学性能的影响
- DOI:
- 发表时间:2003
- 期刊:
- 影响因子:0
- 作者:H.Inoue;K.Soga;A.Makishima
- 通讯作者:A.Makishima
H.Inoue, K.Soga, A.Makishima: "Simulation of the optical properties of Tm : ZBLAN glass"Journal of Non-Crystalline Solids. (in press).
H.Inoue、K.Soga、A.Makishima:“Tm 光学特性的模拟:ZBLAN 玻璃”非晶固体杂志。
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- 影响因子:0
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INOUE Hiroyuki其他文献
電気泳動堆積法によるSiCf/SiC複合材料のグラフェン及びTi3SiC2界面層の形成とその機械的特性評価
电泳沉积法在SiCf/SiC复合材料中石墨烯和Ti3SiC2界面层的形成及其力学性能评价
- DOI:
- 发表时间:
2021 - 期刊:
- 影响因子:0
- 作者:
INOUE Hiroyuki;MASUNO Atsunobu;SAITO Atsuki;WATANABE Yasuhiro;TOKUDA Kazuya;SAITO Yoshihiro;IIHARA Junji;赤津 陸,Gubarevich Anna,吉田 克己 - 通讯作者:
赤津 陸,Gubarevich Anna,吉田 克己
A Study of The Risk Quantification Method of Cyber-Physical Systems focusing on Direct-Access Attacks to In-Vehicle Networks
以车载网络直接访问攻击为中心的信息物理系统风险量化方法研究
- DOI:
10.1587/transfun.2022cip0004 - 发表时间:
2023 - 期刊:
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- 作者:
KAWANISHI Yasuyuki;NISHIHARA Hideaki;YAMAMOTO Hideki;YOSHIDA Hirotaka;INOUE Hiroyuki - 通讯作者:
INOUE Hiroyuki
INOUE Hiroyuki的其他文献
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{{ truncateString('INOUE Hiroyuki', 18)}}的其他基金
construction of the rapid screening method for the poisonous substances which can be judged during autopsy
尸检可判断有毒物质快速筛查方法的构建
- 批准号:
22590645 - 财政年份:2010
- 资助金额:
$ 0.9万 - 项目类别:
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Development of novel cancer cell vaccine using GM-CSF gene-transuduced IPS cells targeting cancer stem cells
使用GM-CSF基因转导的IPS细胞靶向癌症干细胞开发新型癌细胞疫苗
- 批准号:
23790446 - 财政年份:2010
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$ 0.9万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Forensic application of the varicella-zoster virus DNA
水痘带状疱疹病毒DNA的法医应用
- 批准号:
21790605 - 财政年份:2009
- 资助金额:
$ 0.9万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Properties and their control of the glasses with high refractive index prepared by containerless processing
无容器加工高折射率玻璃的性能及其控制
- 批准号:
21550185 - 财政年份:2009
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$ 0.9万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
To clarify mechanism by which long-term antitumor immunity induced by GM-CSF gene transduced tumor cells is generated in the absence of LTB4/BLT1 signaling.
阐明在缺乏 LTB4/BLT1 信号传导的情况下,GM-CSF 基因转导的肿瘤细胞诱导产生长期抗肿瘤免疫的机制。
- 批准号:
21790387 - 财政年份:2009
- 资助金额:
$ 0.9万 - 项目类别:
Grant-in-Aid for Young Scientists (B)
Rapid screening method for drug and poisonous substances by direct mass spectrometry
直接质谱法快速筛查毒品及有毒物质的方法
- 批准号:
19590687 - 财政年份:2007
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$ 0.9万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Development of corrosion monitoring method applicable to high subcritical and supercritical aqueous oxidation environment
适用于高亚临界和超临界水氧化环境的腐蚀监测方法的开发
- 批准号:
19560822 - 财政年份:2007
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$ 0.9万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Creation of the system for the analysis of the optical properties and the structure around rare earth ions in glass
创建用于分析玻璃中稀土离子周围的光学特性和结构的系统
- 批准号:
09450239 - 财政年份:1997
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$ 0.9万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Effect of Centrifugal Force on Chondrocytes from Craniofacial Complex
离心力对颅面复合体软骨细胞的影响
- 批准号:
01571118 - 财政年份:1989
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$ 0.9万 - 项目类别:
Grant-in-Aid for General Scientific Research (C)
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