Holy Grails of Chemistry

David Young
Cytoclonal Pharmaceutics Inc.

In the middle ages, great crusades or holy wars were waged between various European factions and the holy lands. One of the primary goals of these wars was the quest for the Holy Grail, the cup used by Jesus at the last supper. In recent times, the term "holy grail" has come to mean "that which is most highly sought after". The following is a listing of the great quests of chemistry.

Scientific advances can be put into two categories, revolutionary advances and evolutionary advances. Revolutionary advances are those break throughs that open up a whole new field of research or solve entire classes of problems. Revolutionary advances occur fairly seldom. Evolutionary advances are slow improvements made over a period of time. The scientific community is very good at making evolutionary improvements, i.e. we expect that next years computers will be faster than this years and that this trend will continue. However, we do not expect man kind to achieve the complete genetic engineering of any organism over night.

The items listed are those which I feel would most benefit the human race, the earth and our understanding of chemistry. The numbering is for convenience and not a reflection of either importance or availability of funding. Some of these are seeing rapid advances and others are almost completely stagnant at this time. None of these goals has been completely achieved at the time of this writing.

1. Room temperature superconductors.

Materials with a superconducting phase at room temperature are expected to be used for electronic circuits that don't generate heat, more efficient motors, power lines with no line loss and cost effective magnetic levitating trains. At the time when this list was first written, the highest T_c known was about 160 K.

2. The ability to observe single atoms.

Knowing the shape of a molecule is crucial to understanding it and no study is complete without this knowledge. Traditionally our understanding of molecular geometries comes from indirect spectroscopic techniques such as IR and NMR. X-ray diffraction is very useful for crystal compounds. However, all of these techniques are measuring the average of many molecules not looking at individual atoms in individual molecules. Scanning microscopy techniques are just approaching the point where individual atoms can be observed. However, these techniques have not yet been developed to the point where any researcher can casually examine any molecule at any time.

3. The ability of manipulate individual atoms to synthesize any arbitrary compound.

Traditionally a chemical synthesis requires devising a multiple step procedure consisting of chemical reactions and purifications. The whole idea of synthesis would change drastically if we could make any compound as easily as punching the coordinates of the nuclei into a computer. Even being able to do this on a very small scale would allow chemical properties to be tested before going to the work of devising a reaction route. Currently scanning tunneling microscopes can be used to drag individual atoms across a substrate. If these atoms are put very close together, they will sometimes form chemical bonds. This seems to be the best hope for obtaining this goal, but still has a long way to go.

4. The exact analytic solution of the Schrödinger equation.

Computational modeling has become an important tool in almost every area of chemistry. The Schrödinger equation gives the mathematical description of the behavior of electrons. However this equation has never been solved for any atom or molecule with more than one electron. Currently mathematical approximations are used which are capable of giving answers accurate to any number of digits. However, these calculations can require very large amounts of computer time on very large computers. If the Schrödinger equation could be solved, jobs which are currently difficult on a Cray would be trivial on a PC and systems could be modeled on supercomputers which we can only dream about now. The best bet here is a toss up between density functional theory and quantum Monte Carlo techniques.

5. A full understanding of genetic code.

The highly publicized project to map the human genome is only the first drop in the bucket here. Once we completely understand the genetic code, it will still be a long time before we can control, repair or improve genes.

6. The ability to create catalysts with the efficiency and selectivity of natural enzymes.

Man made catalysts are very important both in the laboratory and in commercial chemical production. However, none of the man made catalysts can rival the turnover rate or chemical selectivity found in enzymes.

7. The ability to observe chemical reactions taking place.

Traditionally, all we really knew about reaction mechanisms was what molecules started and what products were formed. We can determine exactly which atom went where by isotopic labeling. A number of computational techniques have been developed to show how the atoms are moving. Femto second laser spectroscopy is just starting to shed light experimentally on the simplest reactions.

8. A complete understanding of the chemistry of living organisms.

This includes the ability to predict exactly the effect of introducing any compound into the body. It also includes understanding growth processes, disease, abnormalities and aging.

9. The ability to create materials with any desired physical properties.

Much work has been done in materials science but it is not yet a trivial task to just create a material with a specific set of physical properties.

10. Compounds which can change phase on demand.

For example electro-rheologicals and magneto-rheologicals. If materials could be made, which have controllable optical, electrical, magnetic and physical properties, the applications would be practically endless.

11. A way of recycling 100% of any arbitrary material.

There are hundreds of patents on machines to recycle tires. Only one of these has no waste or pollution side effects. That one machine was invented by Floyd Wallace, who has spent his entire life inventing things in his home workshop. His lifes goal is to create a machine which could have garbage dumped in and completely separate the materials into bins ready to go back into the production process.

12. Self assembling machines.

Plants and animals have a wonderful ability to grow and repair damage to themselves. A few classes of molecules are known which seem to just spontaneously align themselves into some orientation. Ultimately it would be great to have car engines which repaired themselves or carpets that cleaned themselves.

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