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Showing 31 - 45 of 20035
Publication
Ion hydration controls self-diffusion in multicomponent aqueous electrolyte solutions of NaNO2-NaOH-H2O

Reynolds, J. G.; Graham, T. R.; Pearce, C. I. Ion hydration controls self-diffusion in multicomponent aqueous electrolyte solutions of NaNO2-NaOH-H2O. Journal of Molecular Liquids . 2022. 360, 119441. DOI: 10.1016/j.molliq.2022.119441 Determining the diffusive properties of multicomponent...

Publication
Effects of particle shape and surface roughness on van der Waals interactions and coupling to dynamics in nanocrystals

Lee, J., E. Nakouzi, J. Heo, B. A. Legg, G. K. Schenter, D. Li, C. Park, H. Ma, J. Chun. Effects of particle shape and surface roughness on van der Waals interactions and coupling to dynamics in nanocrystals. J. Colloid Interface Sci . 2023. 652,1974-1983. DOI: 10.1016/j.jcis.2023.08.160 The van der...

Publication
Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response

Heo, J.; P. Butreddy; G. K. Schenter; C. J. Mundy; J. J. DeYoreo; E. Nakouzi; J. Lee; J. Chun. Colloidal phenomena reflect the interplay between interfacial solution structure, interparticle forces, and dynamical response. COCIS . 2024. DOI: 10.1016/j.cocis.2024.101887 . The physical and chemical...

Publication
An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry

Pouvreau, M.; Q. Guo, H.-W. Wang, G.K. Schenter, C. I. Pearce, A. E. Clark, K. M. Rosso. An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry. J. Phys. Chem. Lett . 2023. 14, 6743-6748. DOI: 10.1021/acs.jpclett.3c01176 Reactive force...

Publication
Particle-Based Crystallization

Zhou, J.; Xue, S.; Liu, L.; Zhang, X.; Rosso, K. M. Particle-Based Crystallization. ACS Symposium Series: Crystallization via Non-Classical Pathways Vol II: Aggregation, Biomineralization, Imaging & Application. 2021 . Vol. 1383, 37-73. DOI: 10.1021/bk-2021-1383.ch002 . Particle-based...

Publication
Magnetic Contributions to Corundum-Eskolaite and Corundum-Hematite Phase Equilibria: a DFT Cluster Expansion Study

Pope, D. J., Prange, M. P., Clark, A. E., Rosso, K. M. Magnetic Contributions to Corundum-Eskolaite and Corundum-Hematite Phase Equilibria: a DFT Cluster Expansion Study. Am. Min . 2022. 108(6), 1109-1116. DOI: 10.2138/am-2022-8584 Magnetic contributions have the potential to significantly influence...

Publication
Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes

Wei, Y.; E. T. Nienhuis; S. T. Mergelsberg; T. R. Graham; Q. Guo, G. K. Schenter; C. I. Pearce; A.E. Clark. Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes. Chem. Commun . 2023. 59 (69), 10400-10403. DOI: 10.1039/D3CC02416D Understanding multiple...

Publication
The Apparent Reversal of the Law of Mass Action in Concentrated Multicomponent Aqueous Solutions

Reynolds, J. G.; Nienhuis, E. T.; Mergelsberg, S. T.; Pearce, C. I.; Rosso, K. M. The Apparent Reversal of the Law of Mass Action in Concentrated Multicomponent Aqueous Solutions. J Mol Liq . 2023. 377, 121470. DOI: 10.1016/j.molliq.2023.121470 Although it is well known that aqueous electrolyte...

Publication
Nanoparticle Self-Assemblies with Modern Complexity

Chen, Q.; X. Zhang. Nanoparticle Self-Assemblies with Modern Complexity. MRS Bulletin , 2024, 49, 310-318. DOI: 10.1557/s43577-024-00700-1 Thanks to decades of tireless efforts, nanoparticle assemblies have reached an extremely high level of controllability, sophistication, and complexity, with new...

Publication
Metal Ion (Cr3+, Eu3+,UO23+) Adsorption on Gibbsite Nanoplates

Zhang, H., Z. Wang, Y. Zhao, W. Cui, X. Zhang, S. Wang, E. D. Walter, M. J. Sassi, C. I. Pearce, S. B. Clark, K. M. Rosso. Metal Ion (Cr3+, Eu3+,UO23+) Adsorption on Gibbsite Nanoplates. Eng. Sci. 2023. 24, 896. DOI: 10.30919/es896 Gibbsite is a common and important aluminum hydroxide mineral in...

Publication
Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Nakouzi, E.; S. Kerisit; B. A. Legg; S. Yadav; D. Li; A. G. Stack; C. J. Mundy; J. Chun; G. K. Schenter; J. J. De Yoreo. Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces. J. Phys. Chem C . 2023. 127 (5) 2741-2752. DOI: 10.1021/acs.jpcc.2c09120 Solid...

Publication
A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters

Lambros, E., J. H. Fetherolf, S. Hammes-Schiffer, X. Li. A Many-Body Perspective of Nuclear Quantum Effects in Aqueous Clusters. J. Phys. Chem . Lett. 2024, 15, 4070-4075. DOI: 10.1021/acs.pclett.4c00439 Nuclear quantum effects play an important role in the structure and thermodynamics of aqueous...

Publication
Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions

Nienhuis, E. T.; T. R. Graham; N. L. D'Annunzio; M. I. Kowalska; J. A. LaVerne; T. M. Orlando; J. G. Reynolds; D. M. Camaioni; K. M. Rosso; C. I. Pearce; E. D. Walter. Cations impact radical reaction dynamics in concentrated multicomponent aqueous solutions. J. Chem. Phys. 2023. 158(22): 224503. DOI...

Publication
Molecular Mechanisms of Sorbed ion Effects During Boehmite Particle Aggregation

Liu, T.; Nikhil, R.; Nakouzi, E.; Legg, B. A.; Chun, J.; Liu, L.; Schenter, G. K.; De Yoreo, J. J.; Anovitz, L. M.; Stack, A. G. Molecular Mechanisms of Sorbed ion Effects During Boehmite Particle Aggregation. Langmuir . 2024, 40(17), 8791-8805. DOI: 10.1021/acs.langmuir.3c03532 Classical theories...

Publication
pH Dependent Reactivity of Boehmite Surfaces from First-Principles Molecular Dynamics

Smith, W.; Pouvreau, M.; Rosso, K.; Clark, A.E. pH Dependent Reactivity of Boehmite Surfaces from First-Principles Molecular Dynamics. Phys. Chem. Chem. Phys . 2022. 24(23), 14177-14186. DOI: 10.1039/D2CP00534D pH dependent interfacial chemistry depends upon the distribution and respective pKa...