Chapter 469: Technology prepared for the development of Mars
In the material calculation model group, in the computer room, Xu Chuan opened the code of the graphene module and read through it carefully.
He certainly understands mathematical models, but not very much.
After all, he is not a student of this major and has not studied systematically.
Of course, after someone else has written the code and put it in front of him, there is no problem in understanding the meaning.
"Here, a quantum mechanical calculation program based on the plane wave-pseudopotential density functional method has been added, and the atomic orbital linear combination method has been implemented."
"Here we introduce a hybrid method of quantum mechanics and molecular mechanics, which combines the advantages of high precision of quantum mechanics and high efficiency of force field calculations."
"...."
"From a program perspective, this method can perform high-precision calculations on large systems while reducing calculation costs, and can perform simulation calculations on organic and inorganic molecular systems."
.......
After spending some time, Xu Chuan checked the relevant code of the graphene module.
What makes him a little confused is that if only these changes are made, it should not significantly improve the computing power of the graphene module.
After all, these directions 1 are quite conventional. Although there is indeed an improvement, it should not be that big.
According to Fan Pengyue, not only this part has been changed, but also some things in other modules.
Xu Chuan clicked on this part, flipped through it, and his eyes suddenly condensed.
【//Algorithm Set】
In the algorithm field of the graphene module, he saw a new thing. After flipping through it quickly, he immediately understood the reason why the computing power of the graphene module had been greatly improved.
We also understand the key reason why the reduction of graphene oxide is carried out directly through electrochemical reduction without using a reducing agent.
After reading this algorithm set, Xu Chuan breathed a sigh of relief.
With his eyes, he can naturally see the underlying logic of this algorithm.
In this algorithm set, Senior Sister Liu Jiaxin made an independent algorithm set for lithium iron phosphate batteries and rigid, non-ionic or ionic molecules mainly composed of C, O, H, Li, Fe, and P.
By referring to the underlying physical properties and combination methods, various possible stacking and arrangement forms of a given molecule in the space group are searched for the crystal structure with the lowest energy.
Then on this basis, another Biovia algorithm was introduced to predict the relationship between atomic and molecular structure and properties and performance in computational materials.
In this way, the electrochemical process of graphene manufacturing for lithium iron phosphate batteries can be independently deduced.
A very clever way, but I have to say it is very useful.
At least it can combine more possibilities through limited conditions.
Of course, this algorithm set also has shortcomings. It has great limitations. Although it is useful, it is only suitable for lithium iron phosphate and graphene.
It is an inference based on rigid, non-ionic or ionic molecules composed of C, O, H, Li, Fe, and P, and is based on his original mathematical method.
In layman's terms, this algorithm set is somewhat similar to a banyan tree. After its root system spreads out, it breaks through the ground again and grows into another tree in the distance.
It seems independent, but its root system still comes from the main root system.
.......
"It's a very clever way, but there should be someone in the computational materials field who can figure out the principle behind it, right?"
After reading the optimized graphene module program, Xu Chuan looked up at Fan Pengyue and asked.
Master Xiong nodded, scratched his head and replied with some embarrassment: "I know that I know, but that algorithm set involves the mathematical formula constructed by your junior sister, which is very difficult."
"You know, although people in the computing materials field are always recruiting, it is too difficult to recruit top-notch people who are proficient in mathematics and algorithms."
"Talents of this level are generally found in top foreign laboratories. It is basically impossible to recruit them."
Hearing what Fan Pengyue said, Xu Chuan suddenly remembered that he had ignored the mathematical method of algorithm concentration.
From his point of view, the optimized mathematical methods in graphene are indeed very simple. After all, his mathematical ability is top-notch.
But in the eyes of researchers in other computational materials fields, it is quite difficult.
And top talents like senior sister Liu Jiaxin, who have been offered offers by famous companies such as Google and Apple, and whose highest annual salary is even 1.6 million yuan, are basically tied to major companies.
of.
Even in companies such as Google and Apple, they are at the chief engineer level and have the ability to influence an entire industry.
This kind of talent, in addition to annual salary, basically has stocks, options and other rewards sold by other parties. How can it be poached easily?
After thinking about it, he smiled and shook his head and said, "Okay, I will go find Senior Sister Jiaxin when I have time and talk about computational model optimization."
After a slight pause, he continued: "However, computational materials science is very complex, and it is impossible to rely on a certain method to cover all material types."
"And as more and more mechanisms and algorithms for various materials are added, it is inevitable that the model will become larger and larger."
“As for the computing power issue, let’s build a large supercomputing center by ourselves.”
Hearing this, Fan Pengyue thought for a moment and said: "It is indeed feasible to build a self-built supercomputer, but will the cost be too high?"
"If we want to be able to perfectly run the institute's calculation model, we will probably need more than 2 billion in funds, and it's still rice gold."
Although with the realization of controllable nuclear fusion technology, Mijin has continued to fall, while RMB has been rising.
However, under the deliberate control of China, the current exchange rate between Mijinchi and RMB remains at around 1:5.
Two billion meters of gold, converted into more than 10 billion RMB.
Xu Chuan shook his head and said: "Just like the supercomputer 'Anton Supercomputer' in the chemical industry, if we only build a supercomputer for targeted material calculation models, the funds required are not too much, and the research institute can afford it.
.”
Seeing this, Xu Chuan stopped teasing her and said with a smile: "The problem is that the model you optimized is too good and it has played a big role. Senior Brother Fan wants me to arrest you and continue to work as a coolie."
Seeing that there was nothing wrong with what she helped to revise, Liu Jiaxin relaxed, secretly breathed a sigh of relief and said, "Then I will help revise it when I have time?"
Xu Chuan shook his head and said with a smile: "It's not urgent. I came here mainly to ask you for a favor."
As he spoke, he handed over the document he had brought from the Chuanhai Materials Research Institute, and continued: "I have seen your modified model at the research institute, as well as some of their experimental data on graphene.
Got some new ideas.”
"Concerning carbon dioxide, I want to design a synthesis route..."
Xu Chuan succinctly stated the concept that came to mind at the Chuanhai Materials Research Institute in the morning, and then said:
"There are many carbon compounds, ranging from organic proteins and fats to inorganic petroleum, hydrocarbons, graphene and other materials, which can be synthesized. But correspondingly, this process requires a computational model to improve the relevant synthesis routes, and
Manufacturing carbon dioxide collection devices and synthesis devices, etc.”
"The mathematical method you used when optimizing the calculation model is very suitable for the related algorithm set. An independent algorithm set has been made for non-ionic or ionic molecules. Although the reference field cannot be extensive, it uses carbon as the core, and then derives
The scope of other materials is relatively small and more suitable for your logic."
After looking through the document in her hand and listening to Xu Chuan's request, Liu Jiaxin thought for a while and said: "If you can provide the formula of the carbon synthesis route and related information, I can give it a try. This should be possible.
"
"Compared with the previous graphene module from the Optimization Institute, the synthesis of carbon compounds from carbon is generally done by adding hydrogen to add long chains. The difficulty is that carbon dioxide is a very stable molecule, and it catalytically reacts with hydrogen molecules.
What is obtained is more short-chain hydrocarbons such as methane, ethane, and propane, and it is difficult to obtain the long-chain hydrocarbons in gasoline fuel..."
Hearing this, Xu Chuan glanced at Liu Jiaxin in surprise: "Do you know the material?"
Liu Jiaxin pursed her lips and said: "There is research in this area at Princeton. I learned a little bit about it when I was there. I participated in a project and built a related mathematical model."
Xu Chuan smiled and said: "That would be great. I will send you some information when I get back. You can take a look at it then, and then we can study this together after I finish my work."
After thinking for a moment, he added: "There is no need to rush this. It is a technology to prepare for the future. You can just take a look when you have time. There is no need to work overtime."
He knew the character of this senior, and if he didn't tell her, he would definitely raise the priority of this matter to the highest level and work overtime to deal with it.
But regarding the technology of collecting and converting carbon dioxide into carbon compounds, he is preparing for landing on Mars or even developing Mars in the future.
The atmosphere on Mars is very thin, but more than 96% of the Martian atmosphere is carbon dioxide.
Moreover, historical space mission research data shows that there is a large amount of carbon dioxide in the soil on the surface of Mars.
For example, at the poles of Mars, there is a large amount of water ice composed of a mixture of carbon dioxide and water.
On Mars, whether it is the Arctic ice cap or the Antarctic ice cap, it can even reach thousands of kilometers during the aphelion period. It can be seen that it contains extremely rich water ice and carbon dioxide.
Compared with transporting these materials from the earth, the cost of using carbon dioxide, water, oxygen and hydrogen after water electrolysis and other materials to synthesize various carbon compounds will undoubtedly be reduced by hundreds, thousands or even tens of thousands of times.
This provides real feasibility for developing Mars.
Even if the grand plan to fully transform Mars is ultimately denied, this technology can still provide great convenience for establishing colonies and permanent bases on Mars.
Of course, the technology of converting carbon dioxide into carbon compounds is not without its uses on earth.
Although the earth's atmosphere has a low carbon dioxide content, its atmospheric concentration is not comparable to that of Mars.
More importantly, carbon dioxide is a by-product of many products. Under low-carbon policies, it is also promising to use this technology to synthesize it into other valuable products.
