Computer Simulations

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News Computer Simulations

• Making stable molecules reactive with light
  

  Researchers at Linköping University have used computer simulations to show that stable aromatic molecules can become reactive after absorbing light. The results, published in the Journal of Organic Chemistry, may have long-term applications in such areas as the storage of solar energy, pharmacology, more

• In simulation of how water freezes, artificial intelligence breaks the ice
  

  A team based at Princeton University has accurately simulated the initial steps of ice formation by applying artificial intelligence (AI) to solving equations that govern the quantum behavior of individual atoms and molecules. The resulting simulation describes how water molecules transition into so more

• Quantum chemistry on the test bench
  

  In the future, more and more drugs, materials and catalysts will be designed, tested and developed using computer simulations alone. However, this will require algorithms that are accurate enough to predict real-life chemistry. One particular example is catalysis, where elementary rate constants (th more

Publications Computer Simulations

• Relating the structure factors of two-dimensional materials in planar and spherical geometries

  Scattering structure factors provide essential insight into material properties and are routinely obtained in experiments, computer simulations, and theoretical analyses. Different approaches favor different geometries of the material. In case of lipid bilayers, scattering experiments can be perform more

• Squeezing and stick-slip friction behaviors of lubricants in boundary lubrication [Applied Physical Sciences]

  Lubricant films under extreme confinement at nanometer scales play a crucial role in lubrication engineering. Improved understanding of squeezing and friction behaviors of such ultrathin films can lead to strategies for preventing surface failure and efficient national energy usage. Through computer more

• Effective interaction potentials for model amphiphilic surfactants adsorbed at fluid–fluid interfaces

  Computer simulations are a useful tool to explore the effects of interactions and structure of surfactants on interfacial microstructure and properties. Starting with “molecular-level”, three-dimensional reference systems of short amphiphilic surfactants at fluid–fluid interfaces, we here derive eff more