Pragmatic Consulting Ltd’s Post

Interested to know what makes a surface hydrophobic or hydrophilic at atomic/molecular scale? Atomistic properties of matter as studied by quantum chemistry can immediately have consequences in macro-scale. This is an example. Read our article (Stanford work at Prof. Jens Norskov group) from 2018 on this topic. Not only water, but we widen the scope to include alcohols, ethers, amines, ammonia... An open-access version can be found (through osti.gov) if you look up the article on google scholar. https://lnkd.in/e7kp2Za #chemistry #materials #catalysis

#Water_Quality models for #drinking_water_distribution_networks are not as commonly employed in the industry as they should be. I’m defending my PhD project this Friday, November 3, at 9:30 (Eastern Time). The session will be open to the public and I would like to invite you if the subject piques your interest (please send me a message for the meeting link). This project was supervised by Professor Sophie Duchesne and I’m honored that this project is evaluated by Professor Kevin Lansey, Professor Olivier Piller, and Professor damien pham-van-bang. The sentence above was one of our findings during our literature review and meeting with field experts when defining my PhD subject. Most believed that water quality models in distribution networks are untrustworthy due to uncertainties and simplifying assumptions. Given the importance of water quality models in applications like water age modeling, disinfectant residual modeling, and contamination source identification, we made improvements to the water quality models by considering incomplete mixing in cross junctions,rather than relying on the simplifying assumption of complete mixing. We also integerated the newly developed water quality model into #EPANET, namely EPANET-IMX (Incomplete Mixing Extension). Furthermore, this model was also integerated into the contamination status algorithm, one of the tools for contamination source identification.

This review tackles a complicated topic that is of interest to every chemist. Despite being not the easiest subject to discuss, authors did a splendid work making it easily accessible to virtually anyone with an interest in understanding better their catalytic reactions. Easy-to-read, very detailed, this review is to keep within proximity, for sure it will be needed to solve the next capricious reaction ! (I didn't read it in full, I went to the sections of interest to me these days and it worth it ! ;) ) #Catalysis #Palladium #Mechanism

How acidic is a small water droplet? – A surprisingly difficult question as standard pH measurements are not feasible. Laage and al. present an interesting simulation stating that H+ ions are enriched at the surface of a water droplet, the OH- ions are found inside the droplet. I was surprised to learn about this gradient as I assumed an even spatial distribution of both ions. The found gradient has major implications on the design of new #technologies because water droplets are used as interfaces in #catalysis, chemically reactive #aerosols in the atmosphere or hold #viruses. https://lnkd.in/eTCXQ4fA

50 Shades of Oxidative Addition All #palladium-catalyzed reactions start with it, so that we have forgotten how complex it can actually be: Oxidative Addition takes center stage tonight! Whether you like them salty, ligated, solvated, or just naked, our palladium catalysts are doing the job. Learn more about the #mechanism of oxidative addition to halide and pseudo halide derivatives: a must-read for chemistry students and anyone venturing into #catalyst design! A big thank you to all my co-authors for this (very) long work: Jordan RIO, Haosheng Liang, Marie-Eve Perrin, Luca Alessandro Perego, and Laurence Grimaud! Now available on ACS Catalysis:

This review article on Kinetics from Metadynamics by me and Prof. Michele Parrinello is now online in the Journal of Chemical Theory and Computation. Here we explain the theory behind recovering kinetics from enhanced sampling methods like infrequent metadynamics, VES flooding, GAMBES, OPES Flooding, etc. We also list relevant applications on ligand binding kinetics and other biological, chemical, and material problems. In addition, we include our observations regarding the progress of the field, best practices, key limitations, and potential avenues for future methodological developments. We hope this article will be useful for both newcomers and seasoned practitioners. #compchem #moleculardynamics Istituto Italiano di Tecnologia https://lnkd.in/dRsBaaz5

Olefin metathesis is a powerful synthetic tool applied in many disciplines, but does such chemistry translate to heteroatom analogues of olefins? A growing body of work says yes! Our latest perspective in ACS Catalysis outlines the progress and future potential of hetero-ene metathesis from a mechanistic perspective. Check it out!

Curious about the outcome when extremely large water droplets (measuring in centimeters) impact onto water pool? Explore our latest publication for insights! https://lnkd.in/ebypwewd go.aps.org/442zXxI

Check out this important piece of work by Jonathan Zheng and William Green on how to compute hydration free energy of ionic compounds. An open-source dataset is also available.

There's a great anecdote from the 20th century physicist Richard Feynman that I wanted to share; I apply it to research in water & wastewater in what I've written and the original is as an image to fit within LinkedIn post length constraints. In my observation and experience, some of the most productive research comes from very ad hoc and janky-looking pilot or bench-scale equipment. Chaotic tangles of tubing, copious usage of zip ties to reinforce connections, that sort of thing. In most facets of water & wastewater, we understandably shy away from the Silicon Valley aphorism to "move fast and break things"; full-scale treatment plants (and let's not forget related infrastructure like distribution systems) have a responsibility to provide clean water day after day. However, when it comes to R&D, you can learn more if there's flexibility to rapidly try a lot of different things, with a comfort level around some of them failing. Equipment and systems quickly lose their shine when you repeatedly reconfigure them, but having the freedom to iterate in this way outweighs a lot of bells and whistles. As Feynman explains, something "completely inelegant" that you can fiddle with can often outperform "an insulated box with knobs".