Chapter 1340 Implicit Density Functional Method
Young's modulus β₯ 2.1TPa, and the breaking strength β₯ 80N/m......
Judging from the series of parameters given here, Lu Zhou's first thought was a cable with very high tensile strength, and then the impact coating used in automobiles or aerospace equipment.
As for where this thing can be used......
That's a lot of use.
It can be used as a cable when it looks at the sky, as a tow rope to fix heat dissipation panels and solar panels, and can be used as a suspension material for engineering equipment when it is placed on the ground, and it can be used as a blocking cable on the deck of an aircraft carrier when it goes down to the sea.
Especially the latter, this thing is not ordinary.
And that's just one of the uses of this material.
Lu Zhou believes that after the advent of this material with high Young's modulus and high destructive strength, there will be countless people who will be able to come up with those uses for him that he himself has not thought of.
Back to the research itself.
For the technical standard given by the system, the best option that Lu Zhou can think of is a carbon-based material with high tensile strength, light weight and strong plasticity.
In particular, a series of graphite-derived varieties such as carbon fiber are reinforced composites.
This kind of material not only has a broad imagination space in theory, but also in the research of computational materials science, which is his old profession. When he first started his research on computational materials, he started with carbon materials.
Therefore, this task can be said to be not difficult for him at all.
It's like giving it for nothing!
After leaving Professor Wang Qingping's laboratory, Lu Zhou did not stop at the Jinling Institute for Advanced Study, but went straight home.
When he was modifying the mathematical model against the experimental results, some ideas suddenly came to his mind about the theoretical research of computational materials science.
Perhaps because mathematics and physics both rose to LV10, Lu Zhou found that his sensitivity to numbers and physical phenomena had reached a state of supernatural transcendence.
Even if it is just a clue that is so small that it can almost be ignored, in his eyes, it can be infinitely magnified and turned into a key that can be touched by both hands.
Regardless of where this inspiration came from, he had only one thought in mind at this moment.
That is to record the inspiration while it is still there.
After going upstairs to the study and instructing Xiao Ai to help him make a cup of coffee, Lu Zhou sat down at the desk and spread the scratch paper he brought back from the laboratory on the table.
"The material A synthesized according to the experimental process designed according to the original model has a low density, forms a fluffy mass after deposition, and the diameter of the carbon nanotubes is extremely uneven......"
The reason for this result should be that the monomer acrylonitrile is not sufficiently polymerized by free radicals, forming a large number of intermediate products, resulting in insufficient third-stage reaction...... The result is that foamy mixture. β
"Tsk, interesting."
It wasn't the foamy mixture that intrigued Lu Zhou, but some very interesting phenomena he discovered while revising the computational model.
After thinking about it for a while, he picked up his pen and wrote a neat line of text on a blank piece of scratch paper.
[Implicit density functional method]
Looking at the inspiration of this line being refined into words, the corners of Lu Zhou's mouth couldn't help but pull a smile.
Generally speaking, when a difficult problem is clearly written, it is half solved.
At least, for him!
The so-called implicit functional density is a computational materials science method relative to explicit functional density, which is a popular research direction in the theoretical research field of computational materials science.
As we all know, the traditional commutative correlation function is an explicit functional directly represented by the electron density function, while the Kohn-Shan orbital wave function is used as a direct variable representation, which is an implicit functional.
The simplest implicit functional is the Fock exchange energy, which is often referred to as exact correlation in the context of density functional theory.
For molecular systems, the use of implicit functional can achieve an accuracy equivalent to that of second-order many-body perturbation theory with a relatively small amount of computation, so the implicit density functional method is widely regarded as a promising method for computational materials science research.
However, while there are some such points, the disadvantages are also obvious. For example, the accuracy is limited, including the inability to accurately describe van der Waals interactions, which is almost fatal for the study of solid materials.
Therefore, the implicit density functional method is relatively rarely used in the study of solid materials, and only some progress has been made in some fields...... And that's with the tremendous development of computing power.
At present, the implicit correlation functional based on the adiabatic correlation fluctuation dissipation theorem has attracted extensive attention in the academic community, which is widely regarded as a breakthrough to overcome the shortcomings of implicit functional density.
However, the problem of this kind of functional is not small, especially the huge amount of computation can be difficult for even the most powerful traditional computers, so the current research direction is still in the exploratory study of simple systems.
What Lu Zhou needs to do at the moment is to extend this method from a simple system to a relatively complex carbon material research!
Once this research is successful, it will be of great help to the entire research field of carbon composite materials, and its significance will even surpass the material itself that he studied with a "Young's modulus β₯ 2.1TPa and a failure strength of β₯80N/m......"!
The pen in his hand did not pause in the slightest, and Lu Zhou, who completed the title, quickly went deep into the exploration of the proposition itself.
According to the H-K theorem, the ground state energy functional of a system can be expressed as: EG{P(r)}=E{P(r)}+β«V(r)Ο(r)dr......]
[The functional E{P(r)} can be expressed as: E{P(r)}=T{Ο(r)}+1/2β«β«{Ο(r){Ο(r)drdr+Exc{P(r)}......]
γβ¦β¦γ
Lines of equations flow out from under the tip of the pen, like a trickle of water, and together with the burst of inspiration, they merge into a river, rushing into the sea!
All material inspirations, visible in the here and now, are woven into a language that can be recited.
And under the shroud of this huge web, all the forces and physical properties are encompassed, all abstracted into the language of mathematics by the trembling logic that is so strict that it is trembling, and answered by the mathematical method!
"Then, it's time to introduce the Shrodinger equationβ"
Silently chanting softly in his mouth, the pen that Lu Zhou pinched on his fingertips was like a sharp short sword, drawing a sonorous and powerful trajectory on the paper, and at the same time piercing the dense fog that covered the end of the labyrinth.
Looking at the result that almost jumped on the paper, Lu Zhou's pupils became brighter and brighter, and his slightly tightly knit brows finally relaxed a trace of smile.
Although there is still an unknown way to go from the end.
But his intuition about science had already told him that he was very close to the finish line!
Minutes and seconds passed.
The sun gradually moved from the sky to the corner of the sky.
As the sky outside the window finally completely darkened, and the street lamps on both sides of the boulevard began to light up, at this moment Lu Zhou finally raised his head and let out a sigh of relief, stopping the pen that was almost pinched in his hand.
ββ¦β¦ The implicit density functional method also holds great promise for the study of carbon composites, at least for now. β
"At the same time, this can also be regarded as a breakthrough to generalize the method from simple to complex systems."
"Although there is still room for further exploration behind this."
"But, that's all for now."
After that, Lu Zhou smiled with some satisfaction and put the pen in his hand aside.
And almost at the same time as he put down the pen, a line of pale blue text unexpectedly appeared in front of his eyes.
At first, thinking that he was wrong, Lu Zhou blinked subconsciously.
However, the pale blue line of text was not dimmed by his blinking, it was still so clear and impossible to ignore......
[Congratulations to the host, complete the task!] γ