added Ardalan article

content/publication/2024-probing-atomic-scale/index.md

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+---
+title: "Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics"
+date: 2024-10-16
+publishDate:  2023-10-26
+authors: ["Ardalan Hayatifar", "**Simon Gravelle**", "Beatriz D. Moreno", "Valerie A. Schoepfer","Matthew B. J. Lindsay"]
+publication_types: ["2"]
+abstract: "Interfacial processes involving metal (oxyhydr)oxide phases are important for the mobility and bioavailability of nutri-
+ents and contaminants in soils, sediments, and water. Consequently, these processes influence ecosystem health
+and functioning, and have shaped the biological and environmental co-evolution of Earth over geologic time.
+Here we employ reactive molecular dynamics simulations, supported by synchrotron X-ray spectroscopy to study
+the molecular-scale interfacial processes that influence surface complexation in ferrihydrite-water systems contain-
+ing aqueous MoO42−. We validate the utility of this approach by calculating surface complexation models directly
+from simulations. The reactive force-field captures the realistic dynamics of surface restructuring, surface charge
+equilibration, and the evolution of the interfacial water hydrogen bond network in response to adsorption and pro-
+ton transfer. We find that upon hydration and adsorption, ferrihydrite restructures into a more disordered phase
+through surface charge equilibration, as revealed by simulations and high-resolution X-ray diffraction. We observed
+how this restructuring leads to a different interfacial hydrogen bond network compared to bulk water by monitoring
+water dynamics. Using umbrella sampling, we constructed the free energy landscape of aqueous MoO42− adsorp-
+tion at various concentrations and the deprotonation of the ferrihydrite surface. The results demonstrate excellent
+agreement with the values reported by experimental surface complexation models. These findings are important
+as reactive molecular dynamics opens new avenues to study mineral-water interfaces, enriching and refining surface
+complexation models beyond their foundational assumptions."
+featured: true
+publication: "Geochem Trans 25, 10 (2024)"
+links:
+  - icon_pack: fas
+    icon: scroll
+    name: Link
+    url: 'https://doi.org/10.1186/s12932-024-00094-8'
+---