Chapter 40 Computational Materials Science
solved the study problems of Huang Mingli and Huang Xiaoling.
He devoted himself to his work and study.
The first computational material law model has been edited, and this law model is called the photosensitive material law model.
The model can input the respective parameter settings for the light-sensitive materials, and then enter the respective raw materials, and the material calculation and design can be carried out on the computer.
Of course, this screening calculation may not be successful, whether it is the input of the required material parameters or the input of raw materials, it will have a huge impact on the final result at this time.
However, the emergence of this regular model indicates that the cost of trial and error of materials is reduced, and if the raw materials can form the required light-sensitive materials, the results of the model calculation will form some compounds.
He entered the parameters of the light-sensitive material, and then entered the raw material, and then asked the ghost to steal the computing power of the Pengcheng Supercomputing Center, and the result came out in less than ten minutes.
The result, of course, was nothing.
I continued to adjust the parameters of the raw materials, tried it intermittently for three days, and conducted 21 simulation calculations and screenings, and finally obtained the molecular formulas of 2 compounds.
It seems that the success rate is less than 10%, which seems to be very low, but in fact this success rate is very unrealistic.
It is simply wishful thinking to obtain a success rate of about 10% in general materials science experiments, and the success rate of 1 in 10,000 is the result of burning high incense.
In the material experiments on one side, it is very likely that after thousands of experiments, there is still nothing, which is common in the materials research and development industry.
The photosensitive material law model can obtain a 10% success rate, and the results can be obtained without actual experiments, in this process, saving countless manpower, material resources and time, this is an artifact.
However, Huang Mingzhe knows that this 10% success rate actually has a very large amount of water, because the molecular formulas of these compounds are products that have not been verified by actual experiments, and it is still unknown whether they can achieve the expected effect.
"Shihe."
"Yes, President." Zhang Shihe hurriedly responded.
"Drive, prepare to go to the Materials Research Institute of Haicheng County."
Huang Mingzhe took his coat and went down to the first floor, and told the fat aunt not to eat at home at noon.
Opening the courtyard gate, Zhang Shihe was already waiting for him in the car, and as soon as Huang Mingzhe got in the car and sat down, the car went along the cement road to the entrance of the village.
Along the way, there are a lot more people in the village, and many of the young people who went to work in the Pearl River Delta came back for the festival before the Spring Festival.
Kumquat or red chrysanthemum in front of the door, peach charm and blessing word on the wall. Women are dusting off cobwebs, and children are beating gongs and dancing tigers and lions.
The car slowly left Moss Village, turned west, Haicheng County is in the west of Shanmei City, and after more than half an hour, it entered a small town.
The Institute of Materials and the Institute of Physics of the Thinking Society are located here, and the Institute of Computer Programming is located in the Bubian Industrial Zone.
As a research institute, Huang Mingzhe attaches great importance to the security work here, not only with surveillance cameras that leave no dead ends, but also with a tall fence surrounding the research institute, and there are security guards and two Chinese pastoral dogs at the door.
After showing the ID, the car drove to the inside of the institute.
The reason for such strict management is mainly Huang Mingzhe's precautions, and in the future, these research institutes will inevitably involve a lot of sensitive technologies, and if they do not take precautions in advance, they will be in big trouble.
The person in charge of the Materials Research Institute is a slightly chubby short middle-aged man, who was previously a doctor of chemistry at Northwestern Polytechnical University, and his name is Ma Zhili.
Huang Mingzhe had already called Ma Zhili halfway, so Ma Zhili and several people were already waiting for him at the door.
Although the Spring Festival is approaching, Ma Zhili and the other three researchers chose to stay on duty, and the remaining dozen or so researchers have already returned from vacation.
"President."
"Old horse, let's talk inside." Huang Mingzhe said as he walked.
"President, what's the matter?" Ma Zhili was also confused about the sudden arrival of Huang Mingzhe.
"Take me to the institute's computer lab." Huang Mingzhe did not explain.
Soon the group entered the computer room of the Institute of Materials, as a materials research institute, it is equipped with a number of servers, and it can also be connected to the computing center of the Bubian Industrial Zone.
Plugging a USB stick into the computer, an interface pops up, and then he enters the 12-digit password, and the photosensitive material law model and the general materials calculator software are installed in the computer.
Huang Mingzhe immediately locked the software in this computer, set up permissions and backdoors, and let the ghost monitor the place around the clock.
After doing all this, Huang Mingzhe stood up and said: "I have developed a model of the law of photosensitive materials, and since you are on duty here during the Spring Festival, Lao Ma, you are responsible for testing this software and computational material product verification." ”
"A model of the laws of light-sensitive materials? Calculate the material?" As a doctor of chemistry, Ma Zhili naturally knows the frontier direction of materials science in the world today.
But is it really good for you to be a mathematician and not do your job like this? Ma Zhili complained in his heart.
Although I am not optimistic about this so-called photosensitive material law model, I am afraid that I don't want to mix it up if I deny the achievements of the big boss in person.
"President, we will definitely test this software as soon as possible."
Huang Mingzhe instructed: "I have successfully screened the molecular formulas of two compounds before, and the records are in it, you first verify whether the two compounds can be synthesized, there is a tutorial in the material calculator, and if there is any problem, use the internal network to feedback to me in time." ”
"Okay, we'll arrange the experiment right away."
Huang Mingzhe and Ma Zhili discussed for more than two hours, and then went to the physics research institute next door to inspect it.
……
"What should I do?" A young researcher asked.
"Cold salad, arrange experimental verification." Ma Zhili shrugged and commanded.
The researcher went to prepare for the experiment, and Ma Zhili opened the backstage of the material calculator, and sure enough, there were two compounds with molecular formulas on it.
He turned on another computer and went to a website dedicated to searching for compounds, and after searching several times, he found that these two compounds were really brand new compounds.
However, Ma Zhili was not too surprised, after all, new compounds are being developed every day in the world, and the key is the nature and function of the compounds.
The experimental materials were prepared, and Ma Zhili deduced the chemical synthesis steps according to the molecular formula, and soon successfully synthesized the two compounds.
Looking at the two compound test reports in his hand, he took out the estimated parameter table.
The first compound, which is only 23.6% similar overall; For the second compound, the overall parameter similarity reached 87.7%.
"Blind cat meets dead mouse?" Ma Zhili was suspicious while directing several researchers to activate the material calculator to calculate the material.
On average, it can be calculated once in about ten minutes, Ma Zhili and others set the parameters of several photosensitive materials, calculated them for two days and two nights, and came up with three molecular formulas, one of which is an existing compound.
The remaining two new compounds were synthesized and then tested for their properties.
"The similarity of the performance parameters of compound No. 4 reached 94.2%."
Several researchers looked at each other, and Ma Zhili was also incredulous: "Continue to calculate the material." ”
Before the Chinese New Year, they calculated more than 300 times, of which 24 times produced molecular formulas, and 6 times the similarity of molecular formula performance parameters reached more than 90%.
This result is so shocking that Ma Zhili and others can hardly imagine that computational materials science can already do this degree.