Chapter 240 The Future of Chemistry

Ethylene carbonate, also known as ethylene carbonate, 1,3-dioxolane-2-one, 1,3-dioxolane ethylene carbonate.

Its chemical formula is ‘C3H4O3’. It is a crystalline solid at room temperature, but becomes a transparent colorless liquid when the temperature is greater than 35°C. It is an excellent organic solvent that can dissolve a variety of polymers. It is used in fertilizers, fibers, pharmaceuticals and organic synthesis industries.

As a material researcher, Xu Chuan has some knowledge of compounds such as ethylene carbonate, but not much.

After all, his material research in his previous life was mainly focused on physical materials, and ethylene carbonate belongs to the category of chemical materials.

However, for him, it is not difficult to understand the properties of a material and find another additive that can control it.

All things are interdependent, and materials are the same.

Different materials have different chemical and physical properties. The fusion between molecules, looking for order in disorder, looking for simplicity and beauty in complexity, or destruction, or rebirth.

For example, amorphous alloy materials look extremely hard, but they have no absolute order. In the never-ending flow, just like Van Gogh's "Starry Night", if you look closely, it seems to be moving forever.

This is the charm of materials science.

"Ethylene carbonate: molecular formula is C3H4O3, the molar refractive index in the molecular structure is 17.17, the surface tension is 37.3, the dipole moment is 10-cm3, and the polarization rate is 6.80"

"Number of hydrogen bond donors: 0, number of hydrogen bond acceptors: 3, number of rotatable chemical bonds: 0, number of tautomers: none, topological molecular polar surface area 35.5, number of covalent bond units: 1"

"It can be miscible with hot water above 40°C, alcohol, benzene, chloroform, ethyl acetate, acetic acid and other items. It is difficult to dissolve in dry ether, carbon disulfide, carbon tetrachloride, petroleum ether, etc."

In the laboratory, Xu Chuan listed all the information about ethylene carbonate bit by bit.

Whether it is its chemical and physical properties, or various previous studies.

These things are very helpful in finding materials to control ethylene carbonate.

In fact, he can find other chemical researchers to help him find a material to control ethylene carbonate.

For those chemical material researchers who have been immersed in this field for many years, it is not too difficult to find several materials that meet the requirements.

However, Xu Chuan has another idea. He wants to try to see if mathematics can be integrated into material science calculations.

Just as others speculate that he relies on strong mathematical ability to develop anti-nuclear radiation materials and lithium battery materials.

Only he knows that it is not.

And today, Xu Chuan wants to take this step and use mathematics to help him complete this work.

For chemical reactions, in textbooks, there are lines of chemical formula transformations, and in the laboratory, it is the breaking of old chemical bonds and the formation of new chemical bonds.

For example, the essence of redox reactions is the gain and loss of electrons outside the nucleus, and the structure of the atom itself changes.

The essence of double decomposition reactions is atomic rearrangement, that is, the arrangement and combination of multiple atoms changes.

But in fact, its deeper essence is the flow of electron clouds.

To determine whether a chemical reaction can occur, we need to confirm it from various aspects such as thermodynamics, kinetics, enthalpy change, entropy change, free energy (Gibbs free energy), activation energy, etc.

Strictly speaking, the current development of chemistry is not perfect.

Because we often cannot explain even the simplest chemical reactions clearly with theories, so many theories are phenomenological.

If we trace back along the chain of chemical explanations, we will eventually return to the explanation of physics.

Therefore, physics is the most basic subject in natural science (mathematics is not a natural subject!).

Many people mistakenly believe that chemistry is the most basic because chemical bonds are essentially an electrical effect, which belongs to the electromagnetic interaction among the four fundamental forces. The progress of chemical reactions is also related to the movement and collision of molecules.

Of course, the potential of chemistry is very deep and has great value for deep digging.

And if we look at the deep essence of chemistry, mathematics can undoubtedly be applied.

For example, the most common chemical reaction rate can be described by calculus equations. Mathematical equations can be solved using numerical methods to determine the reaction rate constant and other parameters.

For example, wave function theory and group theory are used to describe electronic structure and reaction mechanism.

Or molecular dynamics simulation, which uses a kind of computer mathematics to simulate and study the laws of material movement. It involves a lot of knowledge in calculus, probability statistics, and optimization algorithms.

In addition, there are various aspects such as thermodynamics and analytical chemistry, which can be done through mathematics.

In theory, if you know the relevant information and conditions of the materials that need to undergo chemical reactions, you can completely simulate the entire process of the reaction through mathematics.

This sounds incredible, but the theory is feasible.

Of course, in reality, this is an impossible thing, at least it is impossible now.

And what Xu Chuan wants to do is to try to take the first step towards this impossible thing.

Ethylene carbonate is a good experimental target.

"Considering the polymer solvents and positive and negative electrode materials used in the electrolyte, the range of options for additives used to control ethylene carbonate is not very large."

"Most alkaline compounds and alcohol compounds can basically be eliminated. These compounds will react with ethylene carbonate to generate various substances harmful to the battery. Not only will they corrode the positive and negative electrodes, they cannot be recycled."

"Then there are not many options left. Ketone, fluorinated, and cyclic materials can be considered."

"After screening based on reversibility conditions, ketone compounds with a carbonyl group connected to two hydrocarbon groups are a good choice."

"However, the range of ketones is still too large and needs to be narrowed down."

In the laboratory, Xu Chuan kept mumbling to himself, and the ballpoint pen in his hand continued to record data item by item on the A4 paper.

He is first doing a rough screening of available additives based on some basic chemical reactions, and then conducting reaction simulations and selections through mathematics.

This is a very challenging road. Although it is not untrodden, it is not explored deeply; the path with an end in sight is full of thorns in the unknown fog, and one needs to muster the courage to move forward.

Fortunately, he has never lacked the courage to explore and face difficulties.

In the laboratory, Xu Chuan continues to improve his theories and data.

On the other hand, testing of new artificial SEI films and ethylene carbonate content are also ongoing.

Five or six days passed in the blink of an eye.

While Xu Chuan was still looking for suitable materials, the tests at the Chuanhai Materials Laboratory had basically been completed.

"Director Fan, this is the experimental and test data these days. Judging from these days' experiments, it is most appropriate to reduce the content of ethylene carbonate to about 67.3% of the original basis without changing other materials and additives. ”

In the laboratory, Yu Zhen, the official researcher who was originally responsible for the research of artificial SEI thin films, handed over a thick plate of report materials.

Fan Pengyue nodded and reached out to take it: "Thank you for your hard work."

Yu Zhen shook his head and replied: "Ashamed to say, we have not played any role in the research and development of lithium battery materials this time."

“From the initial theoretical and experimental process to the subsequent solution to the artificial SEI film problem, as well as the discovery of the problem of ethylene carbonate interfering with lithium dendrites and lithium precipitation, it was all handled by the boss.”

"We just conducted the experiment according to his request. This kind of experiment can be done by any master's student who has done lithium battery experiments."

Hearing this, Fan Pengyue also sighed.

"He is indeed abnormal. At the age of 21, he won the highest honors in mathematics and physics at the same time. He is no longer in the same world as us."

"I believe that no matter which industry field he is in, he can show the most terrifying ability."

After a pause, Fan Pengyue continued: "Did you know? When I was still studying for a Ph.D., I was working on a tungsten diselenide material project with my mentor. I encountered a problem that almost made my mentor give up the project."

"The junior fellow at the back not only helped solve this problem, but also used mathematics to discover the root cause of the problem and find a solution."

"And the results of that project are worth billions of gold!"

"What's more important is that he was still a freshman at the time."

Hearing this, Yu Zhen took a breath.

He knew who Fan Pengyue's mentor was.

After all, several months have passed, and ordinary chats and conversations are enough for everyone to understand each other.

Not only their boss, the airborne supervisor in front of them is actually not bad either. As a disciple of an academician of the Academy of Sciences, this interpersonal relationship and status are not comparable to those of them.

For a project that even an academician almost gave up, the difficulties must have been fatal.

Even though they knew that the double Nobel Prize and Fields Medal winners were not from the same world as them, yet in their freshman year, they were able to participate in a project worth billions of dollars and solve fatal problems.

This talent is beyond description.

But thinking back, Yu Zhen suddenly felt it was reasonable.

If he were not such a monster, how could he solve problems that even academicians could not solve and win the Nobel Prize and the Fields Medal at the age of twenty-one? These are the two most authoritative awards in academia.

Although he was shocked, this mathematical ability also made Yu Zhen a little curious.

He couldn't help but ask: "Tell me, if you are good at mathematics, are you really that good? Can a field of mathematics such as materials, which is difficult to apply, also be solved through mathematics?"

Hearing this question, Fan Pengyue was silent for a moment. After thinking about it, he replied in confusion: "I don't know. Maybe it is for him?"

After a pause, he added cautiously: "But I have never seen this level of mathematical applications from other mathematics professors."

"Maybe he is special."

On the other side, in the office, Xu Chuan was lying in front of the table, writing with the ballpoint pen in his hand.

".EC, (c) DEC, (d) DMC, (e) EMC, (f) EC/DEC = 1/1, (g) EC/DMC = 1/1, .(j) ECO/EMC = 1 /2."

"."

Staring at the data on the manuscript paper, Xu Chuan fell into deep thought.

"From the data point of view, methyl ethyl ketone is a good choice. According to the chemical properties, it can play a certain role in inhibiting ethylene carbonate."

"As we all know, the reason why ethylene carbonate plays a great role in lithium-ion batteries is that it can form a tightly ordered Li+-EC solvation configuration with Li+ through solvation, making the EC-containing electrolyte more stable during the cycle."

"And because the 'Li+-ethylene carbonate solvent' configuration has higher stability than other solvated lithium ions, such as methyl ethyl carbonate and other materials, adding the 'Li+-ethylene carbonate solvent' component to the electrolyte can significantly improve the battery's cycle performance and voltage polarization phenomenon."

"This not only improves the stability of the electrolyte, but also the reduction product of ethylene carbonate helps to form a stable solid electrolyte interface film, making the electrolyte more stable during the cycle."

"And methyl ethyl ketone can weaken the lithium precipitation phenomenon of the negative electrode to a certain extent through the deposition/desorption of lithium ions."

"As for the specific situation, experiments are still needed. After all, there must be some differences between the estimated data and the actual application."

Thinking about it, Xu Chuan shook his head again and looked at the manuscript on the table and breathed a sigh of relief.

These days, he has put aside other projects and focused on this problem. There is some progress, but not much.

Up to now, he has only found a material that may be suitable.

He underestimated the various joint phenomena that may occur in chemical reactions. These things are exhausting to calculate.

"Maybe, I should come up with a mathematical model?"

In his mind, Xu Chuan turned his thoughts to another side.

Although a mathematical model cannot accurately predict the various properties of untested material samples and the possible chemical joint phenomena, it can provide users with a certain reference.

For example, narrowing the scope of the experiment in a probabilistic sense.

A long time ago, when he was still a freshman, he made a mathematical model for his mentor Chen Zhengping on the tungsten diselenide material project, and then quickly helped find the problems in the experimental process and locked the concentration of the optimal reducing agent.

It can be said that in the process of material research and development, a mathematical model still plays a big role.

However, he simply does not have so much time to do this thing now.

It should be possible to make a mathematical model for chemical material research, but the difficulty is definitely much greater than the one he made for his mentor Chen Zhengping before.

It can even be said that one is in heaven and the other is in hell.

After all, the tungsten diselenide material project is only for one material, and even if there are conditions such as reducing agents, temperature, and air pressure, it is not very complicated.

But chemistry is different. The complexity of this mathematical model for chemical material exploration is simply beyond the sky.

Even if he brings a team of more than a dozen people to write it, it may take several months.

Of course, if successful, it can bring great convenience to his future chemical experiments.