Research
Research during my PhD program:
My last main research project involved high-throughput Reverse Monte Carlo modelling done on a HPC system using fullrmc. Then, the generated super cells were analyzed on a smaller level with a python code which I specifically wrote for the investigated halide perovskite. The goal of this project was to get a better understanding of the structure-property relationship by analyzing specifically the local structure.
A manuscript highlighting the results from this work was prepared but has not been submitted for publication.
Dib, E.; Clatworthy, E. B.; Paecklar, A. A.; Grand, J.; Barrier, N.; Mintova, S. Role of Al Distribution in CO2 Adsorption Capacity in RHO Zeolites. The Journal of Physical Chemistry C 2023, 127 (1), 3-10.
DOI: doi.org/10.1021/acs.jpcc.2c05479Omran, A.; Nesterenko, N.; Paecklar, A. A.; Barrier, N.; Valtchev, V. Toward Economical Seawater-Based Methane Hydrate Formation at Ambient Temperature: A Combined Experimental and Computational Study. Acs Sustain Chem Eng 2022, 10 (35), 11617-11626.
DOI: doi.org/10.1021/acssuschemeng.2c03530Clatworthy, E. B.; Paecklar, A. A.; Dib, E.; Debost, M.; Barrier, N.; Boullay, P.; Gilson, J.; Nesterenko, N.; Mintova, S. Engineering RHO Nanozeolite: Controlling the Particle Morphology, Al and Cation Content, Stability, and Flexibility. ACS Applied Energy Materials 2022, 5 (5), 6032-6042.
DOI: doi.org/10.1021/acsaem.2c00439Paecklar, A. A.; Rhodes M. G.; Reynolds M. M. Influencing Self-Regulated Learning in a Large General Chemistry Course - A First Evaluation.
Manuscript in PreparationPaecklar, A. A.; Maughan, A. E.; Olds, D.; Page, K.; Neilson, J. R., Orientational preferences in dynamically disordered (CH3NH3)2SnI6
Manuscript Prepared – Not SubmittedMaughan, A. E.; Paecklar, A. A.; Neilson, J. R., Bond valences and anharmonicity in vacancy-ordered double perovskite halides. J Mater Chem C 2018, 6(44), 12095-12104.
DOI: 10.1039/c8tc03527jOlds, D.; Lawler, K. V.; Paecklar, A. A.; Liu, J.; Page, K.; Peterson, P. F.; Forster, P. M.; Neilson, J. R., Capturing the details of N2 adsorption in zeolite x using stroboscopic isotope contrasted neutron total scattering. Chem Mater 2018, 30(1), 296-302.
DOI: 10.1021/acs.chemmater.7b04594Olds, D.; Page, K.; Paecklar, A. A.; Peterson, P. F.; Liu, J.; Rucker, G.; Ruiz-Rodriguez, M.;Olsen, M.; Pawel, M.; Overbury, S. H.; Neilson, J. R., A high precision gas flow cell for performing in situ neutron studies of local atomic structure in catalytic materials. Rev Sci Instrum 2017, 88(3), 034101.
DOI: 10.1063/1.4978287
Selected Presentations:
Paecklar, A. A.; Kouvatas C.; Poupon, M.; Barrier, N. Local structure determination of the high temperature phases of CaTeO3. Poster presentation. Rayons X et Matière Conference, Aix-en-Provence, France. November 2021.
Paecklar, A. A.; Maughan, A. E.; Neilson, J. R. Finding the order within disordered methylammonium tin iodide. Poster presentation. North American Solid State Chemistry Conference, Golden, CO. July 31st, 2019.
Paecklar, A. A.; Olds, D.; Lawler, K. V.; Page, K.; Liu, J.; Forster, P. M.; Peterson, P. F.; Rucker, G.; Ruiz-Rodriguez, M.; Pawel, M.; Overbury, S. H.; Olsen, M.; Neilson, J. R. Solid-Gas Interactions in Porous Material Investigated in Operando with Stroboscopic Isotope Contrasted Neutron Total Scattering. Oral Presentation. American Conference on Neutron Scattering. College Park, MD. June 25th, 2018.
Paecklar, A. A.; Olds, D.; Lawler, K. V.; Page, K.; Liu, J.; Forster, P. M.; Peterson, P. F.; Rucker, G.; Ruiz-Rodriguez, M.; Pawel, M.; Overbury, S. H.; Olsen, M.; Neilson, J. R. Adsorption of N2 in zeolite X studied in situ with stroboscopic isotope contrasted neutron total scattering. Poster Presentation. American Chemical Society Rocky Mountain Regional Meeting. Loveland, CO. October 26th, 2017.
Paecklar, A. A.; Olds, D.; Page, K.; Peterson, P.; Rucker, G.; Ruiz-Rodriguez, M.; Pawel, M.; Overbury, S.; Olsen, M.; Neilson, J. R. Isotopic Contrasted Stroboscopic Total Scattering: A New Sample Environment At The SNS. Poster presentation. RMCProfile Workshop, OakRidge National Laboratory, TN. February 11th, 2016
Previous University Research Experience:
Universidade Estadual Paulista “Júlio de Mesquita Filho“ (São Paulo State University), Ilha Solteira, SP, Brazil (Aug. 2013 – Sep. 2013)
Internship organized by the International Association for the Exchange of Students for Technical Experience (IAESTE): Investigating the influence of temperature alterations during the fabrication of lead lanthanum zirconate titanate films on the surface quality and the crystallographic phase.
Università degli Studi di Firenze, Florence, Italy (Mar. 2011 – July 2011)
Part of a research group which specialized in the area of coloidal- and nano-systems and is a member of the "Consorzio Interuniversitario per lo Sviluppo dei Sistemi a Grande Interfase" (Center for Colloid and Surface Science), Working Area: Optical properties of gold coated spherical silica nanoparticles – application for biosensors
Department for Electrochemistry, Vienna University of Technology, Vienna, Austria (Summer 2009)
Undergraduate research experience in Jürgen Fleig's group working on the production of LaSrCoO3-d -cathodes for solid oxide fuel cells, Duration: four weeks