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Matrix and Application on Chemistry Reaction Rate/矩阵运算与化学反应速率

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发表于 2021-1-2 16:01:06 | 显示全部楼层 |阅读模式
This is the article 6 in the theme 'Material & Physical Chemistry/材料与物理化学' of Journal of Environment and Health Science (ISSN 2413-1628).

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The formally published serials is the printing <Journal of Environment and Health Science (ISSN 2314-1628)>, and the serials NO. is the month/year when the materials accessible on this website, authorized by publisher;
正式发表的期刊是印刷版《环境与卫生科学杂志(ISSN 2314-1628)》,期刊期号为文章内容在本网站上网年/月,出版人许可自行正式发表。

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DOI: 10.13140/RG.2.2.14697.36965
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 楼主| 发表于 2021-11-21 17:22:58 | 显示全部楼层
Article 6. Ancient Chinese Eight Diagrams and Application on Chemistry Reaction Rate/八卦与矩阵运算及其在化学反应速率中的应用研究
Author: Liu Huan (1983- ), Master of Science (First Class Honours), The University of Auckland.
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Ancient Chinese Eight Diagrams is created by the first King in Chinese race by literature, Fuxi. This is a tool to deduce and analyze the inter-relationships across materials or affairs consisting of five elements (Metal, Wood, Water, Fire and Soil) at both temporal and spacial scales, with the key philosophy of Yin and Yang (translation as negative and positive poles respectively). As discussed in this journal, the basic attribute of materials contains magnetism, so the first one presenting this philosophy  is just Fuxi in literature. The method of deducing and analyzing the inter-relationships across materials or affairs by Ancient Chinese Eight Diagrams is the embryo of matrix and linear algebra. However, for the matrix designed in this article, 0 represents negative pole and 1 represents positive pole like the matrix designed for genetic algorithm in this journal, and the philosophy of this originates from the Ancient Chinese Eight Diagrams. This binary algebra usually is applicable on the micro-scale substances. However, for the classification of bio-communities in a ecosystem, which possesses more advanced intelligence, more complex matrix is required. Unlike Taoists who utilize this tool to predict people’s fate or fortune, this book aims to succeed the philosophy of Ancient Chinese Eight Diagrams and further develop this on bio-medicine engineering or chemical engineering. This article chooses Netlogo software (installed in the School of Environment, The University of Auckland) to build a 3D model for the estimation of chemistry reaction rate at both spacial and temporal scales.  

Hypotheses: in the spacial grid unit designed in this 3D modeling, the molecule motion frequently and regularly passes through this spacial grid unit. If this molecule motion exactly passes through this spacial grid unit, the magnetism value in this point is defined as 1; if this molecule motion leaves this spacial grid unit, the magnetism value in this point is defined as 0. Then the matrix of this spacial grid unit is defined as:

Matrix A = [a1,a2,a3,...]
Matrix B = [b1,b2,b3,...]

In this matrix, a1 is the magnetism value at time T1; a2 is the magnetism value at time T2; a3 is the magnetism value at time T3..... ;And a1, a2, a3 ... are the value 0 or 1. Matrix B is the same definition.

Spatial and Temporal Scales: the size of spacial grid unit designed in this 3D modeling is determined by the Max molecular length, and the parameter of time interval between T1 and T2 is determined by the molecular motion speed which required experiment test for parameterization. The Max molecular length is not necessary to be the very exact one, because usually when two molecules approach each other (does not need to exactly collide each other) at specific intersection angel, chemistry reaction occurs. Hence the size of spacial grid unit can be easily estimated according to the published molecular length of relevant chemistry species.   

Matrix A is the matrix representing molecule A; Matrix B is the matrix representing molecule B. Chemistry reaction occurs between molecule A and molecule B. Only once molecule A and molecule B collides at specific intersection angle (or angles) of spacial magnetism curves between two molecule A and B, chemistry reaction occurs. The other intersection angles between molecule A and B collision can not lead to chemistry reaction. Consequently, it is hypothesized that molecule motion shows equal or random chances of occurrence in each spacial grid unit along motion orbit, which can be derived by the molar volume or molar concentration of chemistry molecules. With the chemistry reaction process, the chances of occurrence in each spacial grid unit decreases with the reduction in molar concentrations of molecule A and B, which can be edited into Netlogo as sub-models.  
Then the occurrence of collision between molecule A and B in a spacial grid unit is calculated as:

Chemistry Reaction Rate = Pa × Matrix A × Pb × (Matrix B)^T =
Pa × Pb × [a1*b1, a2*b2, a3*b3,...], (Matrix B)^T is the transpose of Matrix B

In this matrix, if a1*b1 = 0, there is no occurrence of collision between two molecule A and B in a spacial grid unit; if a1*b1 = 1, collision between two molecules occurs in a spacial grid unit...; However, only once molecule A and molecule B collides at specific intersection angle (or angles) of spacial magnetism curves between two molecule A and B, chemistry reaction occurs. Consequently, Pa and Pb is the proportion of the specific spherical surface area of active chemistry bonds in molecule A and molecule B respectively, to its whole spherical surface area of a molecule during the molecular revolution, depended on the molecular structure. This can be derived from the 3D graph design of chemistry molecule.

Then the spacial diffusion models, such us Gaussian diffusion model, can be easily incorporated into Netlogo as sub-models, which determines the initial concentrations  of each chemistry species in spatial distribution. These spatial distribution models (such us Gaussian diffusion model) usually focus on the chemistry transport only and do not consider the chemistry reaction conversions between chemistry species, so my model should fill in the academic/technological blanks. This matrix reflects the inter-dependent effects between two symmetric time spaces along the fourth dimension axis. Please note: the sequence of steps in building up this model is also significantly different from the models set up in our Environmental Modeling Lab, so coping and transferring this sequence of steps is not allowed, which should be original too.   

Once the modeling chemistry reaction rate is compared and contrasted with the experimental test rate of chemistry reaction, it is easily to deduce the molecule motion speed under experimental conditions by this 3D modeling as parameterization. Consequently, the spacial points of intersection among the motion orbits of different molecules can be deduced by test and 3D graph. Obviously, the orbits of molecule motion is sphere shape, forming electromagnetic waves diffused around this.

Increased thermal energy increases the frequency of molecule motion along orbit and alters the structure of spacial magnetism curves in a molecule, which triggers the threshold energy for chemistry reaction. Once the motion rhythm of spacial magnetism curves in synthesized molecule leads to higher thermal energy than previous molecules, this is the exothermic reaction; once the motion rhythm of spacial magnetism curves in synthesized molecule leads to lower thermal energy than previous molecules, this is the endothermic chemistry reaction.

This is the revised materials in book “Proceedings for Degree of Postgraduate Diploma in Environmental Science (3rd Edition).” published in 2016. Firstly revised on 31/12/2020; Secondly revised on 20/11/2021; Thirdly revised on 21/11/2021; Fourthly revised on 30/01/2022; Fifthly revised on 17/02/2022.  

References:
搜狗百科,共享百科全书/Sogou Baike, Creative Commons.

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 楼主| 发表于 2021-1-2 16:01:58 | 显示全部楼层
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 楼主| 发表于 2021-8-27 11:00:15 | 显示全部楼层
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 楼主| 发表于 2021-11-20 15:38:42 | 显示全部楼层
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 楼主| 发表于 2021-11-20 17:43:12 | 显示全部楼层
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 楼主| 发表于 2021-11-20 21:14:58 | 显示全部楼层
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 楼主| 发表于 2021-11-21 10:08:21 | 显示全部楼层
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