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The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until...

The recent development of the Ehrenfest dynamics approach in the nuclear-electronic orbital (NEO) framework provides a promising way to simulate coupled nuclear-electronic dynamics. Our previous study showed that the NEO-Ehrenfest approach with a semiclassical traveling proton basis method yields...

Understanding the origin of reactive species following ionization in aqueous systems is an important aspect of radiation–matter interactions as the initial reactive species lead to production of radicals and subsequent long-term radiation damage. Tunable ultrafast X-ray free-electron pulses provide...

Effects of dissolved paramagnetic oxygen (O2) in water on 1H nuclear magnetic resonance (NMR) Carr-Purcell-Meiboom-Gill (CPMG) experiments is evaluated at a 1H Larmor frequency of 2 MHz. Dissolution of O2 into water significantly reduces the 1H transverse relaxation coefficient (T2). For...

Although interfacial solution structure impacts environmental, biological, and technological phenomena, including colloidal stability, protein assembly, heterogeneous nucleation, and water desalination, its molecular details remain poorly understood. Here, we visualize the three-dimensional (3D)...

Aluminum hydroxide (gibbsite, Al(OH)3) powders and their thermally dehydrated forms were rehydrated and irradiated with gamma rays to examine the effects of the collapse of the crystalline gibbsite structure as it is converted to alumina on the transport of precursors of molecular hydrogen to the...

The geometric organization and force networks of 3D dense suspensions that exhibit both shear thinning and thickening have been examined as a function of varying strength of interparticle attractive interactions using lubrication flow discrete element simulations. Significant rearrangement of the...

Gibbsite, bayerite, and boehmite are important aluminum (oxy)hydroxide minerals in nature and have been widely deployed in various industrial applications. They are also major components in caustic nuclear wastes stored at various U.S. locations. Knowledge of their crystallization and phase...

The split of the 1b1 peak observed in the X-ray emission (XE) spectrum of liquid water has been the focus of intense research. Although several hypotheses have been proposed to explain the origin of this split, a consensus has not yet been reached. Here, we introduce a novel theoretical/computation...

Radiation driven reactions at mineral/air interfaces are important to the chemistry of the atmosphere, but experimental constraints (e.g. simultaneous irradiation, in situ observation, and environmental control) leave process understanding incomplete. Using a custom atomic force microscope equipped...

Journal Article
Materials Science and Engineering: A, vol. 833, pp. 142575, 2022
Authors
Rajib Kalsar, Xiaolong Ma, Jens Darsell, Dalong Zhang, Keerti Kappagantula, Darrell R. Herling, Vineet V. Joshi
Journal Article
Materialia, vol. 21, pp. 101341, 2022
Authors
Xiaolong Ma, Xiao Li, Gayaneh Petrossian, Angel Ortiz, Mageshwari Komarasamy, Scott Whalen, Glenn Grant, Suveen Mathaudhu, et al.
Journal Article
The Journal of Physical Chemistry Letters, vol. 12, iss. 44, pp. 10761-10765, 2021
Authors
Chih-Feng Wang, Patrick Z. El-Khoury
Journal Article
The Journal of Physical Chemistry Letters, vol. 12, iss. 43, pp. 10589-10594, 2021
Authors
Matthew Gabel, Patrick Z. El-Khoury, Yi Gu
Conference Proceedings
Earth and Space 2021, 2021
Authors
Robert J. Cavagnaro, Heather R. Spence, Carrie Schmaus, Bill McShane, Andrea Copping