Advances in information technology, the emergence of epidemics, and the confrontation of complex political forces are among the factors that have caused many traditional occupations to undergo rapid and dramatic changes in recent years. The field of chemical research is among them. Researchers are finding that quantum computers are revolutionizing the landscape of this research field.
Jeannette Garcia, a researcher at IBM and leader of the Quantum Applications, Algorithms and Theory research group, draws on her extensive experience and knowledge of the industry to describe the changes that quantum computers will bring to the chemistry industry. She said, “Quantum computers will take molecular modeling to a whole new level of accuracy, significantly reducing the extent to which researchers rely on chance to discover new compounds.”
A classic example from traditional chemistry
The discovery of a recyclable compound was a shining example of an award-winning discovery in Garcia’s career. And the experience is a classic example of a traditional chemistry industry working method.
At one point in 2012 when she was working in an IBM lab in California, she was going to mix three chemical components in a beaker to try to find a component that would enhance the thermosetting properties of a compound, i.e., properties that remain strong when warm.
When she mixed two of the ingredients, she created a very hard plastic solid. Garcia had to break the beaker to get the substance out. Afterwards, she soaked the substance in a dilute acidic solvent, and the next day, she unexpectedly found that the material had returned to its original state. This means that the two components can create a recyclable thermoset plastic.
Garcia says she would not have made the discovery at all if she had thought it was a failed experiment when she saw the resulting hard plastic step and had not continued with the rest of the experiment.
That’s what researchers in the traditional chemical industry often encounter, she says, and the process of exploring materials relies heavily on luck and accidental discoveries. Teflon, known as the “King of Plastics,” was also an accidental discovery made by chemist Roy Plunkett when he was researching gases for use as coolants.
Quantum systems are an analog of nature
Physicist Richard Feynman once said, “Nature doesn’t conform to classical laws, which is troublesome, and if you want to simulate nature, it’s better to use quantum mechanical theory.”
Garcia says the arrival of quantum computers will revolutionize the way research is done in chemistry. Specifically, to facilitate progress in chemistry, one must have a very exact grasp of the energy changes inside chemical reactions. This is a limitation that the chemical industry has been waiting to break through – the ability to use computers to build models that can accurately predict the behavior of even the simplest molecules, something that even the most powerful computers of our Time cannot do.
Using conventional computers to simulate energy changes in chemical reactions, when the simulated system gets too large to simulate the quantum behavior of electrons, they have to use fuzzy, approximate processing in many places. Each approximation is reducing the accuracy of the model and increasing the workload of the researchers, including validation and constant revision of the model.
Garcia says quantum computers take a different approach, arguing that they are fundamentally “simply a model of nature” and “don’t need to use any approximations.
Professional applications
Quantum computers are now able to model very small molecules like lithium hydride (LiH), accurately describing its energy changes and properties, and the energy states of molecules that can be simulated have been extended from ground states to excited states. These calculations allow researchers to get a global view of how energy changes in molecular reactions, and reactions with light, change.
In the future, researchers are looking at modeling the dipole moments of small molecules, which is an important step in the research direction of understanding the distribution and polarization of electrons within molecules and helps to understand the reasons for reactions between molecules.
Another type of situation that is difficult to simulate with conventional computers is, for example, what happens if there are unpaired electrons in the system? Will these calculations lose fidelity? How can researchers adjust the algorithms to bring them closer to the expected results? Such work is useful for studying substances with exotic properties, which are difficult to do today with manual laboratory experiments and traditional computers.
Of course, Garcia says, all of this work can be simulated to some degree using conventional computers, but the advent of quantum computers will greatly accelerate the process of these studies. She expects the field of quantum chemistry research to change dramatically in the near future.
Combining quantum computers with conventional computers for research
One wonders if in the future chemists will be able to input the various programs they use now into quantum computers and get the data directly to the laboratory where they can start their physical experiments. Garcia believes that a more feasible way to do this would be to introduce quantum models into the research process currently in use, allowing traditional computers to integrate quantum models into their work.
Specifically, researchers still use traditional methods to perform complex calculations, such as those involving various enzymes, polymer chains, or metal surfaces. Later, quantum methods are introduced to simulate particular interactions among them, such as active site points of enzymes, interactions between solvent molecules and polymer chains, or hydrogen bonds within small molecules.
Researchers can still blur certain areas as needed, but overall, or where critical, the accuracy of these simulation systems will be greatly improved.
Near-term predictable results
Garcia describes the practical uses of this research approach as numerous and the impact will be significant. For example, the problem of plastic pollution worldwide has become more urgent after the Chinese government reduced imports of renewable materials. If researchers can make it easier to break down and recycle plastics, it will greatly alleviate the plastic pollution the world faces. In addition, the development of materials and fuels with low carbon emissions is also a direction that many researchers are interested in exploring.
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