Let’s go with adding 100K for Q3 for ElectrolyteRedoxFlow ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/9/17, 1:28 PM, "Cheng, Lei" <[email protected]> wrote: Dear Ray, Since there are only 21 days left this quarter, I think 100000 should be sufficient to get us going for three weeks. Thank you so much for considering additional allocation for me! Lei -----Original Message----- From: Bair, Raymond A. Sent: Friday, June 09, 2017 12:25 PM To: Cheng, Lei <[email protected]> Cc: Bair, Raymond A. <[email protected]> Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request - ElectrolyteRedoxFlow Dear Lei Cheng, Changes to project allocations apply to the current quarter (April 1 – June 30). So, there are 21 days left in the quarter. How much time is needed for that period (factoring in that many others are running too)? Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/9/17, 10:48 AM, "allocations-admins on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: Hello, A change in allocation has been requested: Requester: leicheng (Lei Cheng) Project: ElectrolyteRedoxFlow Title: discoveries of electrolyte for redox flow batteries Description: In this renewal work, we will focus on stability studies of redox-active molecules for aqueous redox flow battery application. A short list of redox-active molecules for NRF application down-selected through high-throughput screening scheme were synthesized and tested experimentally (Moore and Brushett). The validation work shows that most of the compounds have irreversible redox activity, suggesting their instability in charged states. Similar phenomenon has been observed for molecules screened for aqueous redox flow (ARF) application. For example, catechol molecule can potentially be used as active catholyte materials in ARF battery. The electron-withdrawing group nitro is added to increase the oxidation potential of the catechol base molecule and it was predicted to increase the oxidation potential by 0.2 V. However, the experimental cyclic voltammetry measurements show that the oxidation of nitro-substituted catechol is not reversible (no reduction observed ) though the oxidation potentials agree well with calculation (courtesy of Zhang and Su, ANL). We are investigating addition reactions (1,2-addition and 1,4-addition) by H2O molecule as possible degradation reaction mechanism on a series of hydroquinone compounds with available experimental reversibility data. This study will shed light on possible stability predictors such as substitution site and electron-activating strength of substituent, as well as designing more stable molecules for this category of compounds. Current: undetermined amount Justification: All calculations will be performed using Gaussian. This package is considered very efficient and reliable for quantum chemistry calculations. Gaussian is not very scalable but it provides really robust geometry optimizer and the G3/G4 methods are built-in. The size of molecules we propose to study is very typical for the computational software (Gaussian) so they scale reasonably well for most DFT calculation. The higher level calculations will consume more memory as well as computational time. Requested: 350000 A specific reason has been given: I had to do some transition state search to look for decomposition pathways of some molecules using Gaussian and NEB within VASP which used up a lot of CPU time. Will need more computing time to continue these TS searches and continue the project. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins