Christoph Schran
@cschran.bsky.social
120 followers 70 following 6 posts
Assistant Professor @ Cavendish Laboratory, University of Cambridge Group leader of the FAST group: https://www.fast-group.phy.cam.ac.uk/
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cschran.bsky.social
Proud of Sam's work on how CO2 reacts at the air/water interface. We found a new mechanism and that CO2 can react with very similar energetics compared to bulk with important consequences for climate models.

News story: www.phy.cam.ac.uk/news/new-in-...

PNAS: www.pnas.org/doi/10.1073/...
cschran.bsky.social
Well done, Xavi!
fast-group.bsky.social
Excited to see our work “Protons Accumulate at the Graphene−Water Interface” now published in ACS Nano! 🎉

Using ML-driven MD simulations, we uncover why hydronium prefers the graphene–water interface while hydroxide does not. 💧⚡🔬

🔗 doi.org/10.1021/acsn...
Protons Accumulate at the Graphene–Water Interface
Water’s ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air–water interface, a critical knowledge gap exists in technologically relevant surfaces like the graphene–water interface. Here we use machine learning-based simulations with first-principles accuracy to unravel the behavior of hydroxide and hydronium ions at the graphene–water interface. Our findings reveal that protons accumulate at the graphene–water interface, with the hydronium ion predominantly residing in the first contact layer of water. In contrast, the hydroxide ion exhibits a bimodal distribution, found both near the surface and further away from it. Analysis of the underlying electronic structure reveals local polarization effects, resulting in counterintuitive charge rearrangement. Proton propensity to the graphene–water interface challenges the interpretation of surface experiments and is expected to have far-reaching consequences for ion conductivity, interfacial reactivity, and proton-mediated processes.
doi.org
Reposted by Christoph Schran
rcbernardi.bsky.social
🚀 First Bluesky Post! 🎉 VMD 2.0 Alpha is here! Released today at BPS 2025, this is the biggest update in 30 years—new UI, real-time ray tracing, fast surfaces, UHD & touchscreen support. Monthly updates coming in 2025! Try it now! #VMD #BPS2025 #MolecularVisualization
www.ks.uiuc.edu/Research/vmd...
cschran.bsky.social
There are already many excellent expert reviews on MLPs, so why adding more to the mix?

We want to give a light intro into the field for new starters going from the historical developments to latest developments on going beyond locality to foundation models.

dx.doi.org/10.1088/1361-648X/ad9657
cschran.bsky.social
it’s highlighting situations where protons can be transferred, which eventually leads to the superionic nature of this phase, as shown in the long time behaviour of protons hopping through the oxygen lattice
cschran.bsky.social
OK, I've decided to make a start here with a bit of a fun video from our Nature paper from 2022 about monolayer confined water. Is the music too much?

Full details about the work here: www.nature.com/articles/s41...