Summer Research 2021 - Try and try again, but then ask for help

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In the fourth week of my research project I feel happy with what I've done and where my research is going going - but that doesn't mean everything is smooth sailing.

The title of my research project is 'A Computational Investigation of NMR Properties of Mixed-Metal Niobate Perovskites'. This basically means that I've been primarily looking at two compounds, sodium niobate and potassium niobate, and investigating them using simulations run on a computer. My aim is to simulate solid-state NMR (nuclear magnetic resonance) data for NaNbO3 and KNbO3, and for 'mixed-metal niobates' - where the substance has both sodium and potassium ions contained in the structure. NMR data can be collected experimentally but solid-state NMR can be complex to analyse and expensive to run - the hope here is to be able to find specific compounds of interest that can then be synthesised and analysed experimentally, and rule out compounds which aren't as promising before a lot of time and resources have been used.

The first two weeks of my project were mainly used to decide on the specificities of the calculations I wanted to run. I had to decide on the values of two parameters used in the calculations to make sure results were good but it didn't take too much time/resources to get them. I also had to choose a 'functional' (these are used to estimate where electron density will be over time) by running a selection of calculations and comparing the results to experimental literature. The last week-and-a-bit has seen me start to simulate these mixed-metal niobates and look at how the structures compare in terms of energies and NMR parameters.

This hasn't all been as straightforward as I (try to) make it sound... The past 3 weeks have given me a great insight into the reality of research - there will always be things you didn't initially consider, papers you can't access and unseen delays. Perseverance has thus been very important in my research. One of the biggest problems I've encountered has been in the running of a calculation I didn't even know I needed to run for the first 2 weeks. I have been collating a set of standard compounds which I will use to make conversion factors - one output of the calculations gives a number that must be converted for each element before it can be compared to experimental results. My supervisor and I tried to choose simple compounds which should run easily - but one of these is on its tenth trial as every single attempt has failed so far, for reasons which aren't apparent to me, my supervisor, or a PhD student I have roped in to help...

This is where asking for help comes into it the mix. I imagine this is a learning curve for a lot of people - my dislike of it comes from a fear of sending emails as well as not wanting to annoy/disappoint anyone - but this research has really shown me how key it is. Discussing the problem with my supervisor resulted in new ideas for making it work, as well as getting the go ahead for continuing on with other aspects of research. Another issue I had was finding a set of experimental values for KNbO3 dimensions - I spent hours and hours looking through papers to find results, but met with dead end after dead end due to not having access to a lot of the relevant papers. One email to my supervisor with the papers I wanted and she found them all for me in one afternoon...

Now, in the middle of week 4, I am preparing to report my findings so far to the research group I am part of, collecting my latest results together to send to my supervisor, and looking forward to the next stages of my project. 

Rebecca Bisset

Student, University of St Andrews