Mathematical calculation models in the field of materials are actually not uncommon.

In other words, in today's materials science, whether it is the field of chemical materials, physical materials, or various composite fields such as biomaterials, using mathematical models to calculate various cross-reactions and optimize experimental procedures has long been no longer a problem.

A strange thing.

The chemical material model of the Chuanhai Institute of Materials was specially built by Xu Chuan when he was studying artificial SEI films in his early years.

But with the development of various "big projects" such as various controllable nuclear fusion projects, he has almost forgotten about the Sichuan and Hainan Institute of Materials, let alone this chemical material model.

Unexpectedly, this breakthrough in lithium-sulfur batteries seemed to be related to his forgotten chemical material model.

Looking at the information and data on the report document, Xu Chuan raised his head with interest, looked at Fan Pengyue, and said, "Tell me in detail about your final method and process for solving the sulfur material problem."

Although these things were sent in the mailbox, he came in a hurry and had no time to look at them carefully.

Fan Pengyue nodded, coughed, cleared his throat and said.

"The breakthrough of lithium-sulfur batteries lies in the discovery of an allotrope of sulfur."

"In countless experiments, a researcher named Cao Yiran from the lithium battery R&D department tried to combine sulfur and carbon nanomaterials to limit the dangerous effects of sulfur in the electrolyte."

"Although the experiment was unsuccessful, a sulfur crystal was unexpectedly discovered in the experimental battery."

"This sulfur crystal is a type of sulfur element called 'monoclinic gamma phase sulfur', which is one of the allotropes of sulfur."

"No one cared about it at the beginning. After all, the formation of sulfur compounds in lithium-sulfur batteries is very common. Although sulfur allotropes are rare, it is not impossible to form."

"It was not until subsequent charge and discharge experiments were conducted that we discovered through big data analysis tools that this 'monoclinic gamma phase sulfur' does not react with carbonate electrolytes, eliminating the risk of polysulfide formation....

..”

Fan Pengyue briefly explained the cause. Xu Chuan frowned slightly and asked in surprise: "If I remember correctly, 'monoclinic gamma sulfur' is not stable in an environment of 95°C.

Does it exist?"

There are many isotopes and allotropes of sulfur, and ‘monoclinic gamma sulfur’ is one of the allotropes.

This allotrope is not a new discovery. Scientists discovered this substance in natural crude oil deposits as early as the last century when oil was being mined.

However, for materials science, there are hundreds or even thousands of new substances discovered or synthesized in laboratories every year.

Among other things, dozens of allotropes of sulfur have been discovered and named. A sulfur crystal that has been discovered long ago will naturally hardly attract the attention of scientific researchers.

However, it was subsequently discovered that it does not react with carbonate electrolytes and can eliminate the risk of polysulfide formation, making it worth investing in research projects.

Just as Xu Chuan expected, Fan Pengyue nodded and spoke across the sofa.

"Indeed, the stability of 'monoclinic gamma sulfur' is indeed a big problem, but its value is enough to be worthy of investing in the establishment of projects for research."

"Therefore, the Lithium-Sulfur Battery Research Department established a special team to conduct in-depth research on 'monoclinic gamma phase sulfur' to understand the exact mechanism behind the formation of monoclinic sulfur that remains stable at room temperature."

Xu Chuan nodded and continued to listen without saying anything.

This is one of the normal R&D steps in traditional materials laboratories. Accumulate data through experiments, find abnormalities, conduct targeted inspections, and confirm whether there is any value. If it is not valuable, it will be eliminated. If it is valuable, it will be invested later.

On the opposite side, Master Xiong continued to explain briefly: "However, it is difficult to find the room temperature stability mechanism of 'monoclinic gamma sulfur', and there has been no progress so far."

"The core of solving this problem lies in the material calculation model."

After a pause, Fan Pengyue took a sip of water to moisten his throat, and then said: "After the discovery of 'monoclinic gamma sulfur', in accordance with the traditional habits of the institute, we entered its various properties and attribute data into your

In the chemical material calculation model established before."

"After the model was updated later, we conducted a combination of stability simulations on the materials through supercomputing, and the results really allowed us to find a material that stabilizes the 'monoclinic gamma phase sulfur'..."

Xu Chuan flipped through the report document in his hand and saw the material that stabilized 'monoclinic gamma sulfur'.

Unexpectedly and unexpectedly, among the carbon materials, ‘graphite’!

The versatile carbon material comes in handy again at this moment.

Of course, it is not the only one on the scene this time. In addition to carbon materials, there are also nitrogen and sodium materials.

In fact, because carbon has a strong binding ability and can form stable bonds with elements to form the mechanism of organic molecules, various carbon materials, such as graphene, carbon nanotubes and other materials are used to carry out interactions between various compounds.

Stability is a very common thing.

In lithium-sulfur batteries, the use of carbon materials to stabilize the properties of sulfur has always been one of the main research directions of major laboratories and research institutions.

If it were in other fields, perhaps other laboratories would have succeeded long ago.

But in the battery field, it's completely different.

It is known that the non-polar surfaces of the intact graphite lattice interact weakly with polar polysulfides, leading to the notorious shuttle effect and poor sulfur conversion kinetics.

In lithium batteries, these are unacceptable defects, which will lead to the risk of high-temperature spontaneous combustion explosion, reduced battery capacity, and reduced charging and discharging efficiency.

These two items can be said to be just stuck on the life gate of the battery.

This also leads to the fact that the prospects of carbon materials, at least graphite materials, in lithium-sulfur batteries are not very bright.

This chapter is not over, please click on the next page to continue reading! However, in the simulation and verification of chemical material calculation models, graphite material is an important component.

With the help of supercomputing, chemical material calculation models have analyzed materials that stabilize ‘monoclinic gamma phase sulfur’.

Briefly, pentagonal defects are designed in the graphite lattice to break the integrity of π-conjugation, allowing local electron distribution to simultaneously enhance polysulfide affinity and accelerate sulfur conversion kinetics.

DFT calculations show that compared with the complete graphite lattice, pentagonal defects can break the integrity of -conjugation and induce local electron distribution, thereby promoting the affinity of polysulfides and reducing sulfur conversion barriers, thereby improving

Energy storage performance of lithium-sulfur batteries.

Not only that, during the experiment, the Chuanhai Institute of Materials also discovered that in the experimental lithium-sulfur battery, even in the charge and discharge reaction system, limited generation of LiSn (n>2) compounds, which would destroy the electrolysis

Liquid substances will also gather due to the adsorption on the surface of the carbon material with pentagonal defects, and accumulate near the skeleton of the positive and negative electrodes.

This also indirectly suppresses the shuttle effect of sulfur materials in lithium-sulfur materials and solves the biggest drawback of carbon materials in lithium-sulfur batteries.

After turning over the section that recorded the analysis of physical and chemical properties, Xu Chuan looked at the final section of the lithium-sulfur battery pack test.

There is no need to say more about the conventional battery cycle tests, they are basically above the standards.

If he doesn't meet the standard, Master Xiong won't bother him.

It is worth noting that the synthetic carbon material as a sulfur host showed a high reversible capacity of 2275 mAh g-1 after 100 cycles at 0.1C, and showed long-term cycling stability after 600 cycles at 3C.

There is only a low capacity decay of 0.035% per cycle.

There is no doubt that this data provides the basis for efficient catalysts for batteries.

As we all know, the efficiency of lithium-sulfur batteries will decrease if they are not used for a long time.

This is the electrochemical reaction process of lithium-sulfur batteries. It is an irreversible reaction, so if it is not used for a long time, the capacity and performance of the battery will be lost.

But judging from this data, the carbon material with pentagonal defects plays a certain catalytic role in the battery and can greatly extend the battery's storage life and service life.

Overall, this new lithium-sulfur battery is perfect!

Putting the experimental report in his hand on the table, Xu Chuan looked up at the master Xiong Fan Pengyue and said, "Thank you for your hard work. I will hold a celebration banquet for you in two days. You will receive all the rewards and benefits you deserve!"

The breakthrough in lithium-sulfur batteries will undoubtedly bring a large amount of funds to the Sichuan-Hai Materials Research Institute.

And more importantly, judging from experimental data, the strong polymerization reaction between pentagonal defects in graphite lattice and various materials has broad prospects in industrial applications.

Based on the results of this research, they can build a series of patents around it in different fields such as different compounds, production, uses, mixing ratios, etc.

Then different complete patent barriers have been established in the fields of carbon materials and lithium-sulfur batteries.

This will be the new moat of Sichuan-Hai Materials Research Institute!

More importantly, from the research and development of lithium-sulfur batteries, he once again saw the "highlight" of chemical calculation material models!

The potential of this tool that he had once forgotten in the field of materials science was greater than he imagined!

Compared with the lithium-sulfur battery and the carbon composite material itself, Xu Chuan is particularly looking forward to this.

From the perspective of the research and development of lithium-sulfur batteries, it is not an exaggeration to say that the chemical calculation material model is the key to the entire research and development process.

After all, it can be said that finding a suitable and stable material for 'monoclinic gamma sulfur' from countless materials is more difficult than landing on Mars.

However, the chemical material calculation model saved a lot of time and energy for the Chuanhai Materials Research Institute, and directly found a path that I cannot say is the most suitable, but is feasible.

It is entirely possible to say that it will become a "nuclear weapon" in materials science in the future.

...

"Senior Brother Fan, I will leave it to you to apply for patents on lithium-sulfur batteries, graphite pentagonal defect lattice materials, etc., and to write and submit papers."

After learning about the research and development of lithium-sulfur batteries, Xu Chuan issued an order: "The sooner you apply for a patent, the better. The research institute needs a new moat and new sources of capital income."

Opposite me, Fan Pengyue nodded and said: "This is no problem. The research institute has corresponding departments and professional personnel responsible for these matters. It's just..."

After a slight pause, he looked up at Xu Chuan and then asked: "It's just that after the patent application is approved, will you still personally participate in the subsequent promotion?"

The artificial SEI film patents and lithium-ion batteries previously launched by the institute were promoted by Xu Chuan personally.

From the perspective of institute management, Senior Brother Fan naturally hopes that Xu Chuan will help spread the word.

After all, with his fame, he can definitely attract the attention of the world.

Xu Chuan smiled and said: "I won't stand up. Brother Fan, you can just make arrangements for this kind of thing. It's not like the institute didn't have reputation and channels when it was first established. It needs my help to stand up."

"Okay, whatever you want."

Fan Pengyue nodded and responded without paying much attention. Although Xu Chuan's standing up would be helpful to the research, it would still have some impact on his personal reputation.
To be continued...