Have a green chemistry question?

[rschlosberg]

Dibasic esters are going to have VOC issues unless they are higher mol wt....in which case they will be pretty costly. Some of the big solvent suppliers have algorithms and software packages that might be able to help you. Also you might be able to fine tune your choice using Hansen Solubility Parameters and their software....

[begogerber]

Hi Dan,

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Peace,

Bego

Bego Gerber, PhD

Accredited Executive Associate, the Institute for Independent Business

President, Chemists Without Borders

Managing Director, Business Development International

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[joyoung]

hello, I am very glad to take part in this discussion group. It is noteworthy that all the chemists pay attentions to the atom economy in the reaction, and the catalyst plays very important role in this value. Thus, the term of quantum structure and activity relationship (QSAR) opens up an opportunity for chemists to engage in specific structure of chemical catalysts research at the molecular level. If we could design and synthesize the chemical catalysts with higher selectivity, it is sure to meet the need of industrial manufacture. In the fields of (QSAR), all of the results are represented by the regression equation, however, it is very difficult to interpret this equation with the experiment results, in addition, and few improvements could be made to promote catalyst to satisfy the needs of specific reaction such as enhance the selectivity of products. Is there anyone engaging in quantum structure and activity relationship of green catalysts, in particular, the relationship of chemical catalyst structure and selectivity of desired product? Do we really could enhance the selectivity of chemical catalyst through this kind of QSAR research?

[rschlosberg]

One of the best ways to optimize new catalyst development is using high throughput experimentation. Catalyst development essentially can add to sustainability of a system by enabling the use of less (catalytic) material, by convering more of the feedstock to desired products (improved selectivity) thereby reducing waste, and, of course, by speeding up the reaction rate (kinetics) thus allowing the production of more product in a given piece of equipment (reduces metal usage, operating costs, etc.) New catalyst work can replace the employment of toxic materials (i.e., avoiding the use of phosgene in the manufacture of polycarbonates is one relatively recent example). A robust catalyst can stretch out the time between catalyst turn arounds again increasing througput and reducing the amount of catalystic material employed over time.

[joyoung]

First of all, I am in agreement with the catalyst’s role that you mentioned. What I want to discuss is about the application of selective oxidation in industry. It is well known that nearly 90% of the conversion is accomplished through oxidation process, meanwhile, the selective oxidation of C-H is regarded the holy grail in chemistry community. It is truth that there remain so many problems with the conventional chemical catalysts applied in this oxidation process, especially the excessive oxidation, which results in the low selectivity, high energy cost, abundant byproducts, etc. With respect to the biocatalyst catalyst, it is limited in this process due to its low stability. If we could find catalysts that satisfy the high selectivity of products under wild condition, the problem of excessive oxidation would be easily overcome. Therefore, whether could we establish the quantum structure and selectivity relationship for these chemical catalysts? If there exists this kind of relationship for these catalysts, we could design effective catalysts with higher selectivity of products through changing their structures according to that relationship.

[Dshepard]

I am working on recycling tires into carbon and hydrocarbons.  I have been unable to locate potential consultants to help with carbon activation.  Are there any experts in this group who might be able to help with activation and market development, preferably in that order?

[radobozov]

Joe,

I agree about the oxidation and the problem of breaking C-H bonds, but we can learn a lot from biological chemistry on mechanisms for C-H breaking. Perhaps we can integrate biotechnology with nanotech, and design hybrid systems that can withdraw the electron density so that the energy barrier for C-H is droped down as proteins help oxygen's withdrawing properties causing resonace. Here, we should also consider intermediate new bonds formation that would couple with Carbon oxidation. The quantum state of a system can be computed and pertubated in a way that would effectively cause desired product formation.