Home

Citation: DU Feng-Pei, CHEN Lan, CAI Zun-Sheng, ZHAO Xue-Zhuang. Energy Partition Among the Product Molecules in Microcosmic Chemical Reaction Determined by Pattern Recognition[J]. Acta Physico-Chimica Sinica, ;2005, 21(02): 214-217. doi: 10.3866/PKU.WHXB20050221 shu

Energy Partition Among the Product Molecules in Microcosmic Chemical Reaction Determined by Pattern Recognition

1.
DepartmentofAppliedChemistry,ChinaAgricultureUniversity,Beijing　100094;　CollegeofChemistry,NankaiUniversity,Tianjin　300071

Received Date: 16 June 2004
Available Online: 15 February 2005

Classical trajectory calculation based on extended London-Eying-Polanyi-Sato (LEPS) potential energy surface (PES) is carried out to study the dependence of the energy partition among the reaction product molecules on the properties of PES and the reaction dynamic conditions. All the PESes have different topological-structures, which can be described by 6 features, and the reaction conditions can be described by 7 features. By this method, 3 sample collections are obtained. Then, the methodology of pattern recognition is used to analyze the relationship between the observables and the PESes and the reaction conditions. After the analysis, some known rules are obtained. We also found that the multiplication between different features has more important effect than single features. By pattern recognition, 3 discrimination equations are obtained, which only have 3,4,2 different features but not the whole 13 features. The 3 discrimination equations can be used to predict the behavior of unknown samples.
- Molecule reaction dynamics;Energy partition in product molecule;　Pattern recognition
1. [1]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
2. [2]
  Qiying Xia , Guokui Liu , Yunzhi Li , Yaoyao Wei , Xia Leng , Guangli Zhou , Aixiang Wang , Congcong Mi , Dengxue Ma . Construction and Practice of “Teaching-Learning-Assessment Integration” Model Based on Outcome Orientation: Taking “Structural Chemistry” as an Example. University Chemistry, 2024, 39(10): 361-368. doi: 10.3866/PKU.DXHX202311007
3. [3]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
4. [4]
  Shuang Meng , Haixin Long , Zhou Zhou , Meizhu Rong . Inorganic Chemistry Curriculum Design and Implementation of Based on “Stepped-Task Driven + Multi-Dimensional Output” Model: A Case Study on Intermolecular Forces. University Chemistry, 2024, 39(3): 122-131. doi: 10.3866/PKU.DXHX202309008
5. [5]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
6. [6]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
7. [7]
  Jinlong YAN , Weina WU , Yuan WANG . A simple Schiff base probe for the fluorescent turn-on detection of hypochlorite and its biological imaging application. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1653-1660. doi: 10.11862/CJIC.20240154
8. [8]
  Zishuo Yi , Peng Liu , Yan Xu . Fluorescent “Chameleon”: A Popular Science Experiment Based on Dynamic Luminescence. University Chemistry, 2024, 39(9): 304-310. doi: 10.12461/PKU.DXHX202311079
9. [9]
  Hongyi Zhang , Zhihong Shi , Zhijun Zhang . A New Strategy for “De-formulized” Calculation of Dynamic Buffer Capacity in Analytical Chemistry Education. University Chemistry, 2024, 39(3): 390-394. doi: 10.3866/PKU.DXHX202309030
10. [10]
  Bingliang Li , Yuying Han , Dianyang Li , Dandan Liu , Wenbin Shang . One-Step Synthesis of Benorilate Guided by Green Chemistry Principles and in vivo Dynamic Evaluation. University Chemistry, 2024, 39(6): 342-349. doi: 10.3866/PKU.DXHX202311070
11. [11]
  Manman Jin , Zhiguo Lv , Qingtao Niu . Teaching Reformation and Case Study for “Chemical Process Development and Design” Based on “Just-in-Time” Dynamic and Accurate Matching Industrial Needs. University Chemistry, 2024, 39(11): 108-116. doi: 10.12461/PKU.DXHX202403030
12. [12]
  Chengxia Tong , Yajie Li , Jin Yan , Xuejian Qu , Shigang Wei , Yong Fan , Zhiguang Song , Yupeng Guo . The Construction and Practice of a Comprehensive and Three-Dimensional Practical Education Model. University Chemistry, 2024, 39(7): 49-55. doi: 10.12461/PKU.DXHX202404155
13. [13]
  Junlin Yan , Changhao Wang , Quanguo Zhai , Chenghui Liu , Dong Xue . A New Construction Model and Practice of Demonstration Center for Experimental Chemistry Education. University Chemistry, 2024, 39(7): 64-68. doi: 10.12461/PKU.DXHX202405005
14. [14]
  Weizhou Jiao , Zhiwei Liu , Chao Zhang , Zhiguo Yuan , Guisheng Qi , Jing Gao . Construction and Implementation of a Mode of Chemical Talent Training Driven by Practice and Innovation Ability. University Chemistry, 2024, 39(7): 76-81. doi: 10.12461/PKU.DXHX202405011
15. [15]
  Yecang Tang , Shan Ling , Zhen Fang . Exploration of a Hierarchical and Integration-Oriented Talent Training Model in the Demonstration Center for Experimental Chemistry Education. University Chemistry, 2024, 39(7): 188-192. doi: 10.12461/PKU.DXHX202405107
16. [16]
  Xu Liu , Chengfang Liu , Jie Huang , Xiangchun Li , Wenyong Lai . Research on the Application of Diversified Teaching Models in the Teaching of Physical Chemistry. University Chemistry, 2024, 39(8): 112-118. doi: 10.3866/PKU.DXHX202402021
17. [17]
  Tianlong Zhang , Rongling Zhang , Hongsheng Tang , Yan Li , Hua Li . Exploration on the Integration Mode of Instrumental Analysis with Science and Education under the Background of Artificial Intelligence Era. University Chemistry, 2024, 39(8): 365-374. doi: 10.12461/PKU.DXHX202403014
18. [18]
  Yan Liu , Xiaojun Han , Ping Xu , Guoxu Zhang , Yu Wang , Zhicheng Zhang , Dianpeng Qi . “Five Measures” Based Science and Education Integration Experimental Teaching Mode to Promote the Construction of “Specialized Experiment” Curriculum. University Chemistry, 2024, 39(10): 299-307. doi: 10.12461/PKU.DXHX202405002
19. [19]
  Hongwei Ma , Fang Zhang , Hui Ai , Niu Zhang , Shaochun Peng , Hui Li . Integrated Crystallographic Teaching with X-ray,TEM and STM. University Chemistry, 2024, 39(3): 5-17. doi: 10.3866/PKU.DXHX202308107
20. [20]
  Jiantao Zai , Hongjin Chen , Xiao Wei , Li Zhang , Li Ma , Xuefeng Qian . The Learning-Centered Problem-Oriented Experimental Teaching. University Chemistry, 2024, 39(4): 40-47. doi: 10.3866/PKU.DXHX202309023

Get Citation

PDF

XML

Metrics

PDF Downloads(2752)
Abstract views(2657)
HTML views(0)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return