Simulation of gravity by zwitterionic ‘genus particles’ TOU

Simulation of gravity by zwitterionic ‘genus particles’


Simulation of gravity by zwitterionic ‘genus particles’

Researchers at the University of Tokyo use a hybrid of Monte Carlo and molecular kinetics simulations to predict the self-assembly of charged Janus particles, leading to biometric nanostructures that can integrate like proteins. Credit: Institute of Industrial Science, University of Tokyo

Researchers at the University of Tokyo’s Center for Advanced Scientific and Technological Research and the Institute of Professional Sciences have used a new computer simulation to simulate the electronic self-assembly of Switterionic nanoparticles used for drug distribution. They found that accuracy was greatly increased, including transient charge fluctuations, which led to the development of new self-assembling smart nanomaterials.

In ancient Roman mythology, Janus was the god of both beginning and end. His dual nature was often reflected in his portrayal with two faces. He gives his name to what are called Janus particles, nanoparticles having two or more unique physical or chemical properties on their surface. A promising “two-faced” solution uses zwitterionic particles, which are spheres with a positively charged side and a negatively charged side. Researchers hope to develop self-regulating structures that are activated by changes in the salt concentration or pH of a solution. However, implementing this type of “bottom-up” engineering requires more precise computer simulation.

Now, researchers at the Center for Advanced Scientific and Technological Research at the University of Tokyo and the Institute of Industrial Science have developed a new computer model that incorporates transient fluctuations in the distribution distributions that occur on the surface of particles. For different types of configurations compared to current software. “Simulating the dynamic deviation or correlation of ionization groups is inherently very challenging and needs to be repeated over and over again until self-consistent results are obtained,” says first author Jiaxing Yuan.

The researchers showed that the previous method, in which each of the particles had a constant charge, would give false results. To simulate possible transition to compact clusters, the system should add short-term fluctuations in the surface charge instead of creating exclusively longer fibers. These differences are particularly noticeable in low salt concentration and high electrical connection strength.

In organisms, proteins fold into very specific shapes based on the gravity between the positive and negatively charged regions. In the future, artificially designed particles will be able to self-assemble when triggered by changes in conditions. “With zwitterionic particles, we hope to create functional materials with adjustable properties, similar to the self-regulation of charged proteins,” says senior author Hajim Tanaka.

Published in research Physical Review Letters.

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                                                                                            <strong>More info:</strong>
                                            Impact of charge regulation on self-assembly of Switterionic nanoparticles, by Jiaxing Yuan et al. <i>Physical Review Letters</i> (2022)  <a data-doi="1" href="" target="_blank" rel="noopener">DOI: 10.1103 / PhysRevLett.128.158001</a>


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