I Have a Research Support System

My previous idea was to start with a simple structure, such as improving the second-generation classic P3HT donor material and transforming it into a D-A copolymer structure. Xu Qiu said:

It's just that after listening to what my senior sister said...

Shaken? Chen Wanqing interrupted.

That's not true, Xu Qiu said:

I just feel that a stop loss standard should be set. For example, if there is no result in three months, I will decisively give up this research idea.

Xu Qiu found that his previous smooth scientific research experience made him a little too optimistic, and he never considered the possibility that the experiment might always fail.

In his two works, whether it is a flexible substrate or a perovskite transport layer, the effective layer materials used are all researched by others, and even the materials are synthesized by others.

Before the experiment, he was able to estimate the performance upper limit of the device, and only needed to verify whether his idea was feasible.

But now his research field, although still under the overall framework of organic photovoltaics, is an unknown small field.

In this field, he can see that someone in front of him has succeeded and ran ahead of him, such as researchers who made materials such as PTB7-TH.

However, Xu Qiu is not on the same track as them, and the successful experience of the predecessors cannot be completely copied, but can only be used as a reference.

Considering that he has the hole card of the simulation laboratory, the speed of the experiment is 1-2 times that of ordinary people, and three months is about half a year.

If there is still no improvement after such a long time, it is time to give up, and then use the experience accumulated during this period to find new research directions.

...

What about the specific idea? Chen Wanqing asked.

P3HT uses thiophene units. Generally, a single or multiple thiophene units can be considered as D units. I want to add an A unit to form a D-A structure. Xu Qiu said.

Well, as far as I know, no one has successfully implemented the system you mentioned so far. If you can succeed, then you may be able to form a system of your own. Chen Wanqing said:

However, you also need to be aware of the risks involved. No one reports it doesn't mean no one has studied it. Maybe someone has studied it, but the performance is not good. The article was published in the third or fourth district, so we can't see it.

Senior sister, don't hit me anymore, Xu Qiu felt melancholy:

By the way, didn't Teacher Wei say before, do you have any ideas to simulate it with DFT?

DFT, you can really try it, Chen Wanqing said:

But to be honest, I feel that this method can only be used as a reference. Fewer and fewer people use it now, and this software has not been updated for a long time.

Why. Xu Qiu was puzzled.

This is a simulation software that inputs the molecular structure, and through calculation, it can simulate a three-dimensional picture of the molecular structure, and can also estimate the distribution of molecular orbitals and the energy level structure.

But it is mainly used to analyze small molecules. The polymers we make can only draw a few basic structural units for simulation calculations, and the accuracy of the results is not high.

I usually just look at the dihedral angle. Generally, the better the coplanarity of the molecules, the better the performance.

In addition, the degree of conjugation of the main chain of the macromolecule can also be judged through the HOMO/LUMO energy level distribution.

Can't we get the whole big molecule in? Xu Qiu asked.

Because it is an analog calculation, the more atoms you input, the higher the complexity of the calculation and the more computing power required.

We don’t have supercalculations, and it usually takes half an hour to calculate one or two structural fragments, and it doesn’t take a month to get the whole molecule in.

Xu Qiu thought about whether he could use the system to upgrade the function of DFT simulation calculation, but this is a matter for later, and the process of DFT has not been finished yet.

Sister, how do you draw molecular structures? Xu Qiu said.

Oh, after talking so much, I forgot to teach you the most important thing. Chen Wanqing said awkwardly:

First go to the school's genuine software to download the ChemBioOffice software package, which contains a lot of software.

What we are going to use is Chemdraw software, which is specially used to draw molecular structures. However, the software package is a bit large, so you can use my computer to draw it first.

Chen Wanqing opened the software, demonstrated and explained:

The operation is very simple, first select an ACS template, and then draw the molecular structure like drawing a picture.

Commonly used benzene rings, thiophene rings, carbon-carbon single bonds, and double bonds have preset graphics, which can be automatically drawn with one click.

The molecular structures we usually see in the literature are basically made with this software.

How about junior, have you lost your studies?

I got it, it looks really simple. Xu Qiu nodded.

Okay, after drawing the molecular structure, export it as a .cdx file, and then you can perform DFT simulation. Chen Wanqing said:

Of course, it can also be opened with other ChemBioOffice software, such as Chem3D, and you can see the ball-and-stick model or atomic model of the drawn molecule.

...

After drawing their respective molecular structures, the two copied them to a USB flash drive and went to Teacher Wei's office.

How is it? Has the circulating water been repaired? Wei Xingsi asked.

It's been repaired, the reason for the leak is...

Xu Qiu was halfway through speaking, when he saw Chen Wanqing frantically giving him winks.

His thoughts changed sharply, could it be that senior sister meant that?

He continued:

It was caused by the aging of the rubber ring. Now it has been replaced with a new rubber ring, and deionized water has been added to the water storage tank, and it is no longer leaking.

Just fix it, do you have anything else to do? Wei Xingsi asked.

We are here to do DFT simulation. Chen Wanqing said.

Okay, you go and operate it. Wei Xingsi said.

Chen Wanqing opened the software and the software operation manual in TXT format, and followed the operation step by step according to the manual. It can be seen that she is not very proficient.

Xu Qiu copied the senior sister's DFT skills and ChemBioOffice software skills, and copied the large computer into the simulation laboratory.

DFT simulations can only calculate one molecular structure at a time.

So, once the software was launched, the two left.

Back to 216.

Student reacted quite quickly just now, did you understand what I mean? Chen Wanqing praised.

At that time, it was only a few seconds, how could I think so much, I just felt that it would be wrong to say too much, so I just briefly explained the reason. Xu Qiu said.

It's like this. There are many instruments in the laboratory, and everyone is responsible for some of them. Chen Wanqing said.

I understand, Xu Qiu said, Sister is in charge of the evaporation equipment.

That's right, so if something goes wrong, I'm responsible. Chen Wanqing said:

If the material of the rubber ring fails, Mr. Wei can still accept this kind of unexpected cause.

But if he knows that it is human-made, because it is caused by not changing the water for a long time, I will probably be scolded by him again.

Fortunately, the younger brother reacted quickly.

Thanks to jiushita for the 500 point reward.