Using Extensive Computer Simulations to Harvest Sunlight Via Nanomaterials

Materials Studio

Sunlight is a great energy source that researchers are attempting to harness through artificial photosynthesis. Image Source: Flickr User: Brian Tomlinson

Sunlight drives seemingly impossible chemical reactions in plants. Carbon dioxide and water spontaneously react during photosynthesis to produce sugar and oxygen. Scientists have attempted to artificially replicate this process, but until now photosynthesis remains poorly mimicked. In a recent study, however, researchers investigated how nanoparticles can improve the efficiency of synthetic photosynthesis.1  By improving the efficiency of photocatalyzed processes, researchers hope to improve solar panels and create photo-activated catalysts to destroy environmental liquid or gas pollutants. Innovative lab software will help researchers to refine the nanomaterials and explore the implications of this technology.

A (Nearly) Perfectly Efficient Process

It is common to talk about efficiency when purchasing or developing products across many industries; discussing the fuel efficiency in cars, energy efficiency in furnaces and medication that more efficiently deals with an ailment is relatively common. Photosynthesis is incredibly efficient, something that is often overlooked or taken for granted. Almost all of the light absorbed in the chloroplast directly drives oxygen and sugar production. Researchers have been attempting to mimic photosynthesis for decades, but there have been a number of roadblocks:2

  • Manganese, a photosynthetic catalyst in plants, is relatively unstable. It doesn’t last long, making experiments challenging, and it isn’t miscible in water. In fact, many potential catalysts are unstable. Though this may be fine on a small scale, it does tend to ruin the surrounding setup and it isn’t a scaleable solution.
  • The photosynthetic structures in plants, particularly the structure of chloroplasts, are intricate and incredibly precise. Attempts at laboratory recreations have been unsuccessful. As more research is currently being conducted with nanomaterials and modern lab software is becoming commonplace in labs, this may soon be possible. Additionally, with recent innovations in 3D printing, it doesn’t feel entirely out of reach.  
  • Many of the chemicals that can undergo reactions with sunlight don’t efficiently absorb light. Many of these reactions require a photocatalyst, a material that can absorb light efficiently on behalf of the reactive bodies to drive reactions

Tinkering with the structure of the reactive molecules is not a viable solution. By playing with these properties, some of the catalytic capacity will inevitably be lost. As technology continues to grow, altering and tailoring photocatalysts using innovative lab software is a more logical route. In the decades since this research began, materials development has been substantially enhanced and hastened through modern lab software. Researchers are now able to assess, model and create procedures for the generation of novel materials on a common platform which can be accessible everyone on a project.  

Developing Better Photocatalysts

It’s one thing to say that a material needs to be more efficient, it’s entirely another thing to uncover the inefficiencies. In the case of photocatalyst materials, researchers needed to investigate a few components:

  • Precisely where the light is being absorbed
  • Which part of the material is responsible for transferring energy to chemical reactions
  • Efficiency between the these two components

Recently, researchers investigated a silver nanocatalytic material. Using gold nanoparticles as markers, they were able to assess and track differences in electro-magnetic charge and identify which areas of the material were responsible for what. The scientists that worked on the research commented that even though this material has been researched by the group for the last years, it is still full of surprises. This is partly a reflection on the new approach that they took to investigating the nanoscale properties, but also an indicator of how technology has progressed over that time.

This material, though functional, is still largely inefficient. These new results will continue to undergo a battery of analyses. A lot of data was collected, and beyond the published material, the lab likely has the results of many failed and successful experimental avenues housed in their lab. A comprehensive search of all the material and results related to the topic, will help guide further directions. With a better understanding of the underlying processes that give this nanomaterial its catalytic properties, researchers can now model and alter it in silico.

Given that the lab has been working with this material for a decade, it will be interesting to see how these new results provide insight into experiments from the years prior. Contrasting and comparing results in this way is much more easily done with comprehensive lab software that houses results, procedures and can be shared with everyone working on a particular project.

BIOVIA Materials Studio is the missing key to rapidly advancing your research in this field. With extensive computer simulations, you can save you and your lab both time and R&D funds that would otherwise be spent exploring dead ends. Researchers now have a better understanding of what drives these photocatalytic processes on nanocatalysts. Using this novel information in combination with computer modelling capabilities can help to steer your research towards a deliverable product, faster. Please contact us today to learn more about how our software options can support the efforts of your lab.

  1. “Plasmonic hot electron transport drives nano-localized chemistry,” March 28, 2017,
  2. “How Artificial Photosynthesis Works,” May 18, 2009,