APPLICATIONS OF QUANTUM COMPUTING IN MATERIALS AND CHEMISTRY

-By Shruti Kumari

-Batch(2k20), Deptt. of

Chemical Engg.

-BIT Sindri, Dhanbad

Ryan Babbush who is developing chemistry software for quantum computers at Google says " Chemistry is just quantum mechanics and electrons moving around".

Physicist Richard Feynman once said that classical computers could not process calculations that describe quantum phenomena, and a quantum computing method was needed for these complex problems.

It is quite predictable that in the next 10 years in the field of pharmaceutical, chemical, and biological applications quantum computation will be in great demand. For solving many optimization problems quantum computer uses a unique way by using probabilities.

Introduction to Quantum Computing

Quantum computing is essentially an associate degree amalgam of applied science and physics. A quantum pc may be a device that expands the processing capabilities of a classical pc via the process of quantum data. the fundamental unit of quantum data referred to as a qubit is synonymous with a 2 levels quantum system. 

Quantum computers store data in qubits i.e., quantum bits. Not like classical computing bits, qubits exist in a superposition of zero and one and use web and interference to unravel computations with a sizable amount of states. 

IBM researchers created waves once they found the bottom state energy of metal binary compound, creating it the foremost advanced molecule ever modeled employing a quantum pc. IBM's pc used six superconducting quantum bits to represent the electrons in the metal binary compound, with its humongous 3 atoms. 

Quantum computing tools can be used to alter the reactivity of catalysts. By using quantum computing, engineers can develop more sustainable catalysts for fertilizers that will impact less on the environment.

Quantum chemistry mainly deals with how the laws of quantum mechanics can be applied to chemical systems.  It involves quantum phenomena at all levels, such as the electronic structure of matter and its interaction with light, energy, and charge flow. We can harness the quantum properties of atoms and systems around us using theoretical modeling, spectroscopy techniques, and chemical synthesis.

For cancer treatment, biomedical engineers have shown that quantum computers can analyze thousands of variables to develop radiation plans that target cancer cells at the ideal dose and target, minimizing damage to healthy cells.

For designing new small molecules or polymers we need accurate predictions of molecular properties. Today’s classical tools can provide only rough approximations e.g., Density Functional Theory provides approximations only for limited areas such as solids, molecules with heavy atoms, or large molecules (such as proteins).

Similarly, with a high degree of precision using quantum tools, we can make new molecules that could provide the brightness and hue of the color before making OLED displays.

Designing new chemicals and molecules is a slow and difficult process as the chemical bond that holds molecules together is itself a quantum phenomenon and to stimulate it properly, we need to store the complete quantum state in computer memory.

Quantum computers can solve this problem without a memory problem if we store the quantum state of a molecule in a quantum computer.

Quantum computers have a wide application in the field of the biochemical industry. From the remarkable speed of enzyme-catalyzed reactions to the workings of the human brain, numerous biological puzzles are not being explored for evidence of quantum effects, examples include photosynthesis, nitrogen fixation, magnetoreception, olfaction, neural signal processing, protein/dry interaction, and so on. It may be used to solve a variety of problems in biochemistry and biology.

Applications : 

a) A transition-metal-ion-containing enzymes Histone Demethylase- By exploring various demethylation details advancements are possible in the understanding of how "histone code" is employed for gene on/off switching.

b) Non-metal-ion-containing enzyme Telomerase- Molecular processes are needed to be constructed and quantum computers could be used to stimulate the catalytic active centers in order to better understand how these systems work.

c) Molecular Recognition Biotin Auidin Binding -

If quantum computing is used in understanding this process, it will not only help us in the fundamental understanding of molecular recognition but will also facilitate dry and materials design.

other applications include:

a) Solar cell materials:

The movement of charges through the active materials in solar cells can be better simulated using a quantum computer. This can be used in predicting and designing new solar cell materials that have different combinations of properties such as low flexibility and high performance.

b) Nitrogenase-

By understanding how bacteria use nitrogenase to fix atmospheric nitrogen into ammonia. Chemists could use it to design less-energy intensive industrial processes for synthesizing nitrogen fertilizers and here quantum computers model comes into play.

c) High- Temperate Superconductors – 

Using powerful quantum computers we can make advancements in magnets, motors, the power grid, and more. By predicting superconductor can be made to work at room temperature.

d) Spectroscopy- 

Accurate determination of absorption spectra of chemicals can help astronomers learn more about distant galaxies and this can be done by quantum computers.

e) Photosystem II – 

To oxidize water and harvest electrons, a large enzymatic complex carries out some of the critical first steps in photosynthesis using the energy from absorbed light. For performing artificial photosynthesis, a renewable process to produce hydrogen and hydrocarbon fuels, chemists need a deeper understanding of photosystem II's chemistry and quantum computer's works come into play here.

Challenges :

There are a few challenges related to the modeling of biochemical systems. 

a) The accuracy needed to describe the structure and processes. Some researchers are needed to improve the algorithm for processing the integrals.

b) In biochemical structure and process analysis systems are at a finite temperature and this possesses problems. A statistical description is essential to have more accuracy.

Quantum computing has the potential to enable chemical companies to make better products at lower costs in less time.

However, the pace of development is rapid. But it promises to be a wonderful journey!

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