@article{duemmler_andersson_beeler_2024, title={First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts}, volume={591}, ISSN={["1873-4820"]}, url={https://doi.org/10.1016/j.jnucmat.2024.154902}, DOI={10.1016/j.jnucmat.2024.154902}, abstractNote={Molten salts have a variety of applications that span the nuclear and solar industries, and which involve thermal storage and heat transfer. There is a present knowledge gap in the thermophysical properties of molten salts, which limits the readiness level of molten salt applications. This is especially pertinent for molten salt reactors where the fissile material is dissolved within the molten salt. Ab initio molecular dynamics is a common method employed to investigate the structural and thermophysical properties at elevated temperatures. NaCl-PuCl3 is a candidate fuel salt in molten salt reactors. The scope of this study is to investigate the seven unique compositions and a range of temperatures of NaCl-PuCl3 and calculate the density, heat capacity, compressibility, enthalpy of mixing, and coefficient of thermal expansion. Within this work, the van der Waals (vdW) interactions are primarily handled with the vdW-DF2 functional but spot-checked with both the dDsC and DFT-D3 methods. The calculated densities are in good agreement with the NaCl and the eutectic compositions, and no experimental values exist for PuCl3 at these temperatures. The densities are fit to a first-order Redlich-Kister expansion as a function of both composition and temperature. The heat capacity in the literature is scattered but the calculated values agree well with one of the experimental results. The heat capacity increases as a linear function with respect to concentration at a rate of about 7.5 J/mol-K per 10 mol% PuCl3.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Duemmler, Kai and Andersson, David and Beeler, Benjamin}, year={2024}, month={Apr} }
 @article{duemmler_woods_karlsson_gakhar_beeler_2023, title={First-principles-derived transport properties of Molten chloride salts}, volume={585}, ISSN={["1873-4820"]}, url={https://doi.org/10.1016/j.jnucmat.2023.154601}, DOI={10.1016/j.jnucmat.2023.154601}, abstractNote={Molten salts have many applications ranging from a heat transfer medium in both generation IV nuclear reactor designs and the solar industry to thermal storage systems. While molten salts show promising properties for these applications, there still exists a knowledge gap for the transport properties of molten salts at elevated temperatures. This work uses ab initio Molecular Dynamics to investigate the transport properties of KCl, LiCl, KCl-LiCl eutectic, NaCl, MgCl2, and NaCl-MgCl2 eutectic molten salt systems. The properties presented here are the diffusion coefficient, viscosity, and isochoric heat capacity. These properties are compared to experimental data where available and other computational work in cases where no experimental data is available. This is the first work to explore timescales over 100 ps via AIMD for the determination of transport properties in molten salts.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Duemmler, Kai and Woods, Michael and Karlsson, Toni and Gakhar, Ruchi and Beeler, Benjamin}, year={2023}, month={Nov} }
 @article{duemmler_lin_woods_karlsson_gakhar_beeler_2022, title={<p>Evaluation of thermophysical properties of the LiCl-KCl system via ab initio and experimental methods</p>}, volume={559}, ISSN={["1873-4820"]}, DOI={10.1016/j.jnucmat.2021.153414}, abstractNote={Molten Salt Reactors (MSRs) are envisioned as a potential pathway to safer, more economical nuclear electricity generation and supply of industrial heat. MSRs under consideration today are either solid-fueled salt-cooled designs or liquid-salt-fueled designs with chloride or fluoride based salts. A significant knowledge gap exists in the data for the fundamental properties relevant to fuels and coolants for MSRs that needs to be addressed in order to expedite the technical readiness level of the MSR design concepts. With the rapid development and improvement of computational materials science, computational methods such as Density Functional Theory (DFT) calculations and ab initio Molecular Dynamics (AIMD) simulations are widely used as an effective and reliable tool to investigate the atomic interaction in materials. In this article, the density of the LiCl-KCl system was determined via AIMD calculations and verified using new experimental analyses. AIMD was further utilized to calculate the compressibility, heat capacity, enthalpy of mixing, and Gibbs free energy of mixing. This work spans a wider range of compositions and temperatures than have previously been explored computationally for this pseudo-binary system and provides the basis for further advanced thermophysical property evaluation utilizing AIMD methods.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Duemmler, Kai and Lin, Yuxiao and Woods, Michael and Karlsson, Toni and Gakhar, Ruchi and Beeler, Benjamin}, year={2022}, month={Feb} }
 @article{duemmler_woods_karlsson_gakhar_beeler_2022, title={An ab initio molecular dynamics investigation of the thermophysical properties of molten NaCl-MgCl2}, volume={570}, ISSN={["1873-4820"]}, url={https://doi.org/10.1016/j.jnucmat.2022.153916}, DOI={10.1016/j.jnucmat.2022.153916}, abstractNote={Molten salts have many applications in the nuclear and solar energy industries for thermal storage and heat transfer applications. However, there is a knowledge gap in molten salt thermophysical properties which hinders the technical readiness level of molten salt applications, especially in the nuclear industry. A common method of investigating new materials is through ab initio Molecular Dynamics (AIMD) simulations which is an effective tool to investigate structural and thermophysical properties at realistic temperatures. NaCl-MgCl2 is an inexpensive salt that is a good candidate for use as a heat transfer medium in solar power applications or in the secondary loop of a nuclear reactor. In this article, the thermophysical properties of NaCl-MgCl2 are computed via AIMD calculations to supplement the limited experimental studies in the literature. A wide range of compositions and temperatures for the pseudo-binary NaCl-MgCl2 were used to calculate the density, heat capacity, compressibility, enthalpy of mixing, and volumetric thermal expansion coefficient. AIMD is shown to accurately model the densities of molten NaCl-MgCl2 as there is good agreement with the available literature. This work observed a transition to a monotonic increase of the density with respect to MgCl2 composition occurring above 1100 K. The heat capacity values increase uniformly with respect to concentration of MgCl2 at a rate of 2.85 J/mol-K per 10 mol% of MgCl2. Select thermophysical properties are fit to a Redlich-Kister expansion for utilization in multiphysics simulations.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Duemmler, Kai and Woods, Michael and Karlsson, Toni and Gakhar, Ruchi and Beeler, Benjamin}, year={2022}, month={Nov} }
 @article{duemmler_zheng_baumier_gentils_kaoumi_2021, title={Helium bubble nucleation and growth in alloy HT9 through the use of in situ TEM: Sequential he-implantation and heavy-ion irradiation versus dual-beam irradiation}, volume={545}, ISSN={["1873-4820"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85095569165&partnerID=MN8TOARS}, DOI={10.1016/j.jnucmat.2020.152641}, abstractNote={The formation of He bubbles in Ferritic/Martensitic steel HT9 is investigated through the use of in situ Transmission Electron Microscopy coupled with He implantation and heavy ion irradiation. Of particular interest is the effect of increasing He appm/dpa ratio on the formation and growth of the bubbles, as well as the effect of the sequential order of ion irradiation i.e. He-pre-implantation followed by heavy-ion irradiation versus true dual-beam irradiation. The role of He is discussed.}, journal={JOURNAL OF NUCLEAR MATERIALS}, author={Duemmler, Kai and Zheng, Ce and Baumier, Cedric and Gentils, Aurelie and Kaoumi, Djamel}, year={2021}, month={Mar} }