Article
Chemistry, Physical
Co D. Quach, Justin B. Gilmer, Daniel Pert, Akanke Mason-Hogans, Christopher R. Iacovella, Peter T. Cummings, Clare McCabe
Summary: In this study, a combinatorial screening using molecular simulation design framework and machine learning techniques was performed to explore the influence of different chemistry characteristics on the tribological properties of monolayer films. The results showed that films with small terminal groups exhibited the most promising performance.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Murillo L. Martins, Robert L. Sacci, Xiaobo Lin, Ray Matsumoto, Ivan Popov, Jinlei Cui, Takeshi Kobayashi, Madhusudan Tyagi, Wei Guo, Sheng Dai, Marek Pruski, Peter T. Cummings, Alexei P. Sokolov, Eugene Mamontov
Summary: Concentrated solutions of Li salts in acetonitrile can be used as alternative electrolytes for the next generation of Li batteries. However, the reduced mobility of the chemical species is a barrier. This study explores the use of acetone as a cosolvent to improve the electrolyte properties by shifting the solvation sheaths of the ions and forming mobile high-concentration clusters.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Tae Yun Ko, Daesin Kim, Seon Joon Kim, Hyerim Kim, Arun S. Nissimagoudar, Seung-Cheol Lee, Xiaobo Lin, Peter T. Cummings, Sehyun Doo, Seongmin Park, Tufail Hassan, Taegon Oh, Ari Chae, Jihoon Lee, Yury Gogotsi, Insik In, Chong Min Koo
Summary: The article introduces a novel ligand chemistry for MXenes using alkylated 3,4-dihydroxy-L-phenylalanine (ADOPA), which can functionalize MXene surfaces under mild reaction conditions. The ADOPA ligands form strong hydrogen-bonding and pi-electron interactions with the surface terminal groups of MXenes, while the hydrophobic fluorinated alkyl tail is compatible with organic solvents. This method produces stable colloidal solutions and liquid crystals of various MXenes in organic solvents, with excellent electrical conductivity, improved oxidation stability, and processability, enabling applications in flexible electrodes and electromagnetic interference shielding.
Article
Chemistry, Physical
Y. V. Kalyuzhnyi, A. Jamnik, P. T. Cummings
Summary: An analytic theory is developed for the structure and thermodynamics of the Speedy-Debenedetti-Baxter valence limited model of colloidal fluids. The theory is based on the solution of the multidensity version of the Ornstein-Zernike equation supplemented by a Percus-Yevick-like closure relation for central-force type systems. Analytic expressions for correlation functions, structure factor, and excess internal energy are derived. The accuracy of the theory is assessed through comparison with computer simulation results, showing good agreement for structural properties.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Chemistry, Analytical
Hind A. Al-Abadleh, James D. Kubicki, Nicholas Meskhidze
Summary: With the increasing recognition of the need for interdisciplinary communication in addressing research questions related to climate change and pollution, this article focuses on the chemical reactivity of Fe-containing minerals in air, water, and the air-sea interface. The reactions driven by Fe have significant impacts on respiratory organs and aerosol properties, and the deposition of aerosol particles affects ocean biogeochemical processes. Enhancing the predictive power of atmospheric and ocean models is emphasized.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Materials Science, Multidisciplinary
Naresh C. Osti, Xiaobo Lin, Wei Zhao, Xuehang Wang, Chaofan Chen, Yu Gao, Takeshi Torita, Alexander Kolesnikov, Peter T. Cummings, Yury Gogotsi, Eugene Mamontov
Summary: In this study, the impact of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EmimTFSI], ionic liquid and acetonitrile (ACN) concentrations on the electrochemical performance and ion dynamics of Ti3C2T (x) MXene supercapacitor was investigated. The results indicate that an optimal ACN concentration allows for more cations to attach to the MXene electrode surface, resulting in improved electrochemical performance. This increased capacitance is also associated with enhanced microscopic dynamics of the cation away from the pore wall. These findings provide guidance for optimizing the performance of MXene-based supercapacitors using organic solvents-ionic liquid-based electrolyte systems.
Article
Chemistry, Medicinal
Brad Crawford, Umesh Timalsina, Co D. Quach, Nicholas C. Craven, Justin B. Gilmer, Clare McCabe, Peter T. Cummings, Jeffrey J. Potoff
Summary: MoSDeF-GOMC is a Python interface for the Monte Carlo software GOMC, providing automation for generating initial coordinates, assigning force field parameters, and writing coordinate, connectivity, force field parameter, and simulation control files. It simplifies the simulation process for novice users and enables advanced users to create complex workflows. The software ensures reproducibility by encoding all relevant simulation parameters within the workflow.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Nanoscience & Nanotechnology
Andrei V. V. Bandura, Dmitry D. Kuruch, Vitaly V. V. Porsev, Robert A. Evarestov
Summary: First-principles simulations were used to investigate the structure and properties of nanotubes constructed from binary MX and mixed M2XY, MLX2, or MLXY monolayers. The stability of nanotubes was analyzed in comparison to bulk phases and monolayers. Janus nanotubes based on post-transition metal chalcogenides were simulated for the first time. The electronic properties of Janus nanotubes suggest their promise for photocatalytic applications, and the elastic properties indicate that gallium chalcogenide nanotubes have lower rigidity than transition metal chalcogenide nanotubes.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Physics, Multidisciplinary
Maria Troppenz, Santiago Rigamonti, Jorge O. Sofo, Claudia Draxl
Summary: In the pursuit of efficient thermoelectrics, achieving semiconducting behavior is challenging due to the complex interplay between electronic structure, temperature, and disorder. This study focuses on the thermoelectric clathrate Ba8Al16Si30, which exhibits a band gap in its ground state. However, a temperature-driven partial order-disorder transition effectively closes the gap, as demonstrated by a novel method that considers the effects of short-range order in complex alloys.
PHYSICAL REVIEW LETTERS
(2023)
Article
Multidisciplinary Sciences
Joshua T. Del Mundo, Sintu Rongpipi, Hui Yang, Dan Ye, Sarah N. Kiemle, Stephanie L. Moffitt, Charles L. Troxel, Michael F. Toney, Chenhui Zhu, James D. Kubicki, Daniel J. Cosgrove, Esther W. Gomez, Enrique D. Gomez
Summary: In this study, grazing-incidence wide-angle X-ray scattering (GIWAXS) with a humidity chamber was used to investigate the properties of onion cell walls. The results showed that the lattice spacing of cellulose (110/110) slightly decreased upon drying, while the lattice parameters of (200) remained unchanged. The intensity of (110/110) diffraction increased relative to (200) in hydrated samples. Density functional theory models confirmed the changes in crystalline properties during drying. GIWAXS also revealed a peak attributed to pectin chain aggregation.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Andrei Bandura, Sergey I. Lukyanov, Anton Domnin, Dmitry D. Kuruch, Robert A. Evarestov
Summary: This paper proposes a technique for constructing force fields using genetic algorithms, and applies it to simulate the structure and stability of multi-walled WS2 nanotubes. The results show good agreement with experimental measurements and provide a detailed analysis of nanotube shape deviation.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Alireza Namayandeh, Olaf J. Borkiewicz, Nefeli M. Bompoti, Steven K. Watson, James D. Kubicki, Maria Chrysochoou, F. Marc Michel
Summary: This study used synchrotron scattering methods and chemical analysis to investigate the impact of oxyanion surface loading on the transformation of Fh. The results showed that adsorption of oxyanions decreased the transformation rate and favored the formation of Hm over Gt. The inhibitory effect of PO43- surface loading on Fh transformation was greater.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Chemistry, Physical
Eliska Rezlerova, Filip Moucka, Milan Predota, Martin Lisal
Summary: Understanding the behavior of electrolyte solutions in graphene nanochannels is important for applications like water purification and fuel cells. Molecular dynamics simulations were used to study the structural and diffusion behavior of LiCl, NaCl, and KCl solutions in neutral and charged graphene nanochannels. The simulations revealed that Na and K ions can more easily rearrange their solvation shells under nanoconfinement, while Li ions have limited mobility. The presence of ions and negative surface charge affected the water structure and intermolecular bonding, resulting in reduced self-diffusivity of water and ions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Bingxin Chu, Denys Biriukov, Marie Bischoff, Milan Predota, Sylvie Roke, Arianna Marchioro
Summary: We investigated the structure of the electrical double layer (EDL) in SiO2 nanoparticle suspensions and its evolution with increasing ionic concentration using angle-resolved second harmonic scattering (AR-SHS). We characterized the inner-sphere adsorption, diffuse layer formation, and outer-sphere adsorption below millimolar salt concentrations. Additionally, we discovered a decrease in surface potential and compression in the EDL thickness at millimolar salt concentrations.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Izaac Sit, Mark A. Young, James D. Kubicki, Vicki H. Grassian
Summary: This study investigates the surface chemistry of nucleotides adsorbed on two different minerals, hematite and goethite, using infrared spectroscopy and density functional theory (DFT) calculations. The results show preferential adsorption of the phosphate group to either surface. The experimental absorption frequencies were compared to DFT calculations, revealing differences in the binding modes of nucleotides to the two mineral surfaces.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)