- Ifeffit - millenia.cars.aps.anl.gov

Wyartite XAS spectrum?
by Mike Massey 17 Oct '20

17 Oct '20

Hi All, And now for something not-phosphorus... Does anyone happen to have a wyartite U L3-edge XAS spectrum laying around? If you do, and happened to be willing to talk with me about it, I would be most grateful. Kind Regards, Mike

1 0

Re: [Ifeffit] P K-edge XANES spectrum question (Mangold, Stefan (IPS))- (Mike Massey); Re: Ifeffit Digest, Vol 212, Issue 7 (Luis Carlos Colocho Hurtarte)
by Ganga Hettiarachchi 16 Oct '20

16 Oct '20

Mike, Thanks, we will try diluted samples to make sure that this is not an issue due to concentration. Luis, Thanks for sharing those papers. We have plenty of OC in these systems, but Pb or other trace elements concentrations are very small (below 10 mg/kg). Best regards, Ganga -------------------- Ganga M. Hettiarachchi

1 0

Re: [Ifeffit] Ifeffit Digest, Vol 212, Issue 7
by Ganga Hettiarachchi 16 Oct '20

16 Oct '20

Hello Dean, Thanks for this interpretation; it makes sense. I was (am still) quite surprised by the intense of Al(III) pre-edge feature as we did not detect anything else in our XRD work, except some Fe oxides (the product is X-ray amorphous most likely). Hello Mike, Thanks. We diluted this sample already to bring P concentration below 5000 mg/kg. We can potentially try further diluting, but when we go below that, sometimes we have a hard time getting a reasonable P spectrum in environmental samples. Best regards, Ganga -------------------- Ganga M. Hettiarachchi, Ph.D. Professor of Soil and Environmental Chemistry Department of Agronomy 2107 Throckmorton Plant Sciences Center 1712 Claflin Road Kansas State University Manhattan, KS 66506 USA 785-532-7209 (office) 785-532-6094 (FAX) http://www.agronomy.k-state.edu/research/soil-and-environment/soil-environm… http://www.agronomy.k-state.edu/people/faculty/hettiarachchi-ganga/index.ht… -----Original Message----- From: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Friday, October 16, 2020 4:53 AM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 212, Issue 7 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Re: P K-edge XANES spectrum question (Dean Hesterberg) 2. Re: P K-edge XANES spectrum question (Mike Massey) ---------------------------------------------------------------------- Message: 1 Date: Fri, 16 Oct 2020 05:21:58 -0400 From: Dean Hesterberg <dean_hesterberg(a)ncsu.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] P K-edge XANES spectrum question Message-ID: <CANEgao_RuxGJ7khkrwypyqu4FM333aw3iozgtPJHuZP6Sx9KSA(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hello Ganga, That is a very interesting spectrum. Given what you said about the system, the lower energy feature at ~ 2146 eV should be Fe(III)-bonded phosphate and the feature at ~2149 eV should be Al(III)-bonded phosphate. Both produce pre-white line absorption peaks, but the Al-bonded phosphate peak is closer to the white line and less distinct in spectra of Al-phosphates like variscite and non-crystalline Al-phosphate, for example (see Khare et al. 2007. *Geochimica et Cosmochimica Acta* 71:4405, Fig. 5C). A significant proportion of the phosphate in your system apparently precipitated with Al-13 polymer structures in the aluminum chlorohydrate. Dean On Fri, Oct 16, 2020 at 1:26 AM Ganga Hettiarachchi <ganga(a)ksu.edu> wrote: > All, > > Can anyone provide some insight into the pre-edge ?features? in this P > XANES spectrum? > > This is the P XANES spectrum we got for a recovered P-product (rich in > Fe and Al) from wastewater using the AnMBR technology. During the > coagulation process, our collaborators (environmental engineers) used > stock solutions of aluminum chlorohydrate (ACH) and FeCl3. > > > > Thanks very much. > > > > Best regards, > > > > Ganga > > > > -------------------- > > > > Ganga M. Hettiarachchi, Ph.D. > > Professor of Soil and Environmental Chemistry > > Department of Agronomy > > 2107 Throckmorton Plant Sciences Center > > 1712 Claflin Road > > Kansas State University > > Manhattan, KS 66506 USA > > > > 785-532-7209 (office) > > 785-532-6094 (FAX) > > > > > http://www.agronomy.k-state.edu/research/soil-and-environment/soil-env > ironment-chem/ > > > http://www.agronomy.k-state.edu/people/faculty/hettiarachchi-ganga/ind > ex.html > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > -- DEAN HESTERBERG William Neal Reynolds Distinguished Professor of Soil Chemistry Dept. of Crop and Soil Sciences NC State University email: dean_hesterberg(a)ncsu.edu

4 3

Re: [Ifeffit] P K-edge XANES spectrum question (Mangold, Stefan (IPS))
by Ganga Hettiarachchi 16 Oct '20

16 Oct '20

Stefan, Thanks for sharing your thoughts. Please share if you do have spectra for any other P (i.e., not +5). Best regards, Ganga -------------------- Ganga M. Hettiarachchi, Ph.D. Professor of Soil and Environmental Chemistry Department of Agronomy 2107 Throckmorton Plant Sciences Center 1712 Claflin Road Kansas State University Manhattan, KS 66506 USA 785-532-7209 (office) 785-532-6094 (FAX) http://www.agronomy.k-state.edu/research/soil-and-environment/soil-environm… http://www.agronomy.k-state.edu/people/faculty/hettiarachchi-ganga/index.ht…

2 1

P K-edge XANES spectrum question
by Ganga Hettiarachchi 16 Oct '20

16 Oct '20

All, Can anyone provide some insight into the pre-edge "features" in this P XANES spectrum? This is the P XANES spectrum we got for a recovered P-product (rich in Fe and Al) from wastewater using the AnMBR technology. During the coagulation process, our collaborators (environmental engineers) used stock solutions of aluminum chlorohydrate (ACH) and FeCl3. Thanks very much. Best regards, Ganga -------------------- Ganga M. Hettiarachchi, Ph.D. Professor of Soil and Environmental Chemistry Department of Agronomy 2107 Throckmorton Plant Sciences Center 1712 Claflin Road Kansas State University Manhattan, KS 66506 USA 785-532-7209 (office) 785-532-6094 (FAX) http://www.agronomy.k-state.edu/research/soil-and-environment/soil-environm… http://www.agronomy.k-state.edu/people/faculty/hettiarachchi-ganga/index.ht…

4 3

Postdoctoral Position(s) at SSRL - DOE BOTTLE Project.
by Ritimukta Sarangi 15 Oct '20

15 Oct '20

Hello XAFS Community, On behalf of the BOTTLE team at SLAC, I would like to bring three post-doctoral fellowship openings to your attention. Please visit: https://careers.slac.stanford.edu/jobs-slac/ra-and-postdocs The three positions with "Postdoc BOTTLE" in their names are the relevant postings. I am also including a pdf version of the position I have available in this email for easy reference. We look forward to hearing from interested candidates to join our team! Thank you, Riti Sarangi

1 0

EXAFS, Spectroscopy and Imaging Summer School Youtube Page
by Ritimukta Sarangi 13 Oct '20

13 Oct '20

Hello EXAFS enthusiasts, We have uploaded our 2020 summer school material on the Youtube Channel : https://www.youtube.com/channel/UC3sd8ZqQkNfDK11jM8cOWzw/videos You may find useful material for your synchrotron XANES/EXAFS/Imaging research. You can subscribe and share the page with colleagues as an educational resource. In the future (TBD), we plan to include recorded videos on advanced spectroscopy techniques including soft and hard X-ray RIXS and XES methods. If there are SSRL related material that you would like us to prepare, please let us know and we can put it on the list. Thank you for your time. Best regards, Riti Sarangi SSRL.

1 0

Ifeffit Question
by Nicholas Weingartz 08 Oct '20

08 Oct '20

Hello List, I'm having a strange problem with my EXAFS fits in Artemis in which they seem to fly off at higher k. I was having trouble with background fitting a particularly messy data set and I wanted more control over this so I used the program PySpline to fit the background after I did the rest of the preprocessing in Athena. I then imported the data into Athena and loaded the project into Artemis. Interestingly, when I only include a single path in the fit and plot both the single path and the overall fit, the single path does not fly off but the overall fit does. I have attached an image of the issue. When I use the spline fitting built into athena, I do not encounter this issue. Has anyone ever experienced this issue before? Thanks for your help! Nicholas Weingartz Ph.D Student Department of Chemistry Northwestern University [image: image.png]

3 2

Core-hole Lifetimes in Hephaestus 0.9.26
by Daniel Przyrembel 29 Sep '20

29 Sep '20

To Whom it may concern, I am quite sure there is a general lifetime/energy-width conversion error in Hephaestus: All core-hole lifetimes seem to come out too long by a factor of - as it seems exactly - 10: E.g. the lifetime of the F K-edge with a width of 0.25 eV is given as 25.30 fs instead of ca. 2.6 fs (width = h_bar / lifetime). This glitch was present in 0.9.25 already and, as I noticed after updating, prevails in 0.9.26. I have not tried earlier versions. Best regards, Daniel

2 7

EXAFS fitting sum of all paths in R space
by Ashwini Kumar Poswal 23 Sep '20

23 Sep '20

Dear All, I have one problem regarding the sum of all paths (R-space) after fitting. If we include many paths for the fitting, the fitting shows a good fit but after fitting, I select all paths and export (using Artemis [Data] window: save data + marked paths as |χ(R)|. I plotted all paths in origin as well as the sum of all paths. But when I add up all the contributions from all the paths, the deviation at larger paths is extraordinarily high and not equal to final fit. I am attaching a figure for illustration. It is clearly seen that the final fit is lesser compared to one of the path and the sum of all paths is quite high compared to fit (as shown in second figure. Can anybody suggest, how to sum different paths? [image: image.png] [image: image.png] Regards *Ashwini Kumar Poswal* *Mumbai* *Tel.-+91 (022) 25595081*

2 2