#molecular dynamics

[materialsscienceandengineering]

Self-Healing Ceramic Coating Seals Turbine Cracks at 800 °C

Inspired by natural glaze layers in cobalt superalloys, the new coating uses cobalt oxide migration to fill cracks, limit spallation, and protect extreme-environment engine components from heat-driven damage. In a recent research article available as an Article in Press in the journal Communications Materials, researchers developed a self-healing ceramic coating based on phase segregation in the CoO–Cr2O3 system that autonomously repairs thermally induced cracks at elevated temperatures, enhancing durability and lubricity for gas turbine engine applications. Extreme Environment Material Challenges Gas turbine engines experience extreme thermal and mechanical stresses, with surfaces exposed to temperature gradients that can reach 2000 °C, leading to material degradation through cracking and wear. Enhancing surface durability is essential for improving engine efficiency and meeting environmental targets.

Read more.

[fuckyeahfluiddynamics]

Nanoconfined Water

Water is a decidedly weird substance. It's densest above its freezing point; it has a slippery liquid-like layer on its solid form; and, in the right form, it can bend like a wire. So it's not surprising that water demonstrates some odd behaviors when it's confined inside a space so narrow it's only one molecule thick. (Image and research credit: V. Kapil et al.; via Physics World; submitted by Kam-Yung Soh)

[coffeeandscienceblog]

First steps in Pymol 🧬🤑

[amphitheresarewingednoodles]

Me in undergrad: So I was never able to get the MD simulation to converge, so here's my negative results presentation and how I'd do it better next time.

Undergrad Professor: Wow, you literally came to the final project of this class in simulations without a single valid simulation... though you didn't just make up data like most students would've. Eh, B-

Me in gradschool: So I was never able to get the QM simulations to converge on the transition states that I needed for my model.

Grad Professor: Lmao, same. You try putting words of encouragement into the input file comments? That's worked for me an uncomfortable amount of times. Send me something before the Spring semester and it's fine.

[hidden-but]

Molecular Dynamics Haiku (my apologies to people who actually know anything about japanese poetry, but we’re slightly hysterical here at the coffee break, and this is already a translation from czech)

Ancient force fields With new parameters Segmentation fault

[omg-physics]

My molecular dynamics research today has been essentially:

Me: this residue is water, treat it like it’s water, okay?

computer: Yup! I can do that.

Me: calculate forcefield parameters

computer: Help! I don’t know what this residue is!!!!

[plinythesassier]

Here’s some insight again.

In case you were wondering my thesis is coming as any other thesis at this stage... it is nonexistent. But Beta Lactamase are still fucking scary. If you didn’t read my last round of drunk posts here it is again.

Literally every health and scientific organization recognizes that beta lactamase (BL) resistance (antibiotic resistance) is a real problem.

I have read papers that claim that if we continue to ignore this then many antibiotics will not be effective for long. Like we’re gonna be back in the “before penicillin” era. Btw BL is hella resistant to penicillin so good luck with that.

Other solutions exist but this is not ebbing the ever growing army of microbes which are rendering modern medicine helpless. Small projects like mine can help discover why extended spectrum resistance exists, but we need to also find a solution.

Now if I can reformists this rant into a thesis that would be awesome...

[fruitsoftheweb]

"EGO logo"