Article
Chemistry, Physical
Shouwei Liao, Qia Ke, Yanying Wei, Libo Li
Summary: This study investigates the behavior of water confined in graphene or MoS2 nanochannels using molecular dynamics simulations. The results show that the diffusivity of water is linearly correlated with its mean square displacement along the z-direction, regardless of changes in system variables. This work is significant for designing high-performance 2D nanochannels and discovering novel principles in nano-fluidics and membrane separation fields.
Article
Chemistry, Multidisciplinary
Laurent Joly, Robert H. Meissner, Marcella Iannuzzi, Gabriele Tocci
Summary: In this study, enhanced sampling simulations based on ab initio molecular dynamics were used to uncover the impact of the adsorption free energy of ions on the osmotic transport in nanofluidic systems at the aqueous graphene and hBN interfaces. The researchers observed significant differences in osmotic transport and concentration-dependent scaling laws between the two interfaces. The results provide fundamental insights into the structure and osmotic transport of aqueous electrolytes on 2D materials.
Article
Chemistry, Physical
Han Li, Zhi Xu, Ming Ma
Summary: This study provides experimental evidence for the temperature dependence of boundary slip at the liquid-solid interface. The results show that the slip length is negatively correlated with temperature for water and 0.1 M NaCl solution, but positively correlated with temperature for 1 M NaCl solution.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Yooyeon Jo, Dong Yeon Woo, Gichang Noh, Eunpyo Park, Min Jee Kim, Yong Woo Sung, Dae Kyu Lee, Jongkil Park, Jaewook Kim, Yeonjoo Jeong, Suyoun Lee, Inho Kim, Jong-Keuk Park, Seongsik Park, Joon Young Kwak
Summary: This study uses 2D materials to create volatile and nonvolatile memristors for artificial neuron and synaptic devices. The performance of leaky-integrate-and-fire neurons and synaptic functions are successfully replicated, and an artificial neuron-synapse-neuron neural network is constructed to mimic biological neural networks. The connection strength between artificial neurons can be modulated through the synaptic weights of the artificial synaptic device.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Chemistry, Physical
Alan Sam, Remco Hartkamp, Sridhar Kumar Kannam, Jeetu S. Babu, Sarith P. Sathian, Peter J. Daivis, B. D. Todd
Summary: The mass transport properties of carbon nanotubes, particularly the rapid transport of water through them, have attracted significant attention. Research has focused on understanding the mechanisms of water flow in contact with CNTs, particularly slip and flow rates, with confirmed enhancements in water flow rate through graphitic nanoconfinement. However, discrepancies in quantitative agreement and incomplete knowledge of water transport mechanisms at nanoscale regimes are hindering the integration of CNTs in various nanofluidic applications. Further studies are needed to address the sources of disparities in water flow rate and suggest future research directions.
MOLECULAR SIMULATION
(2021)
Article
Chemistry, Physical
Valentin Rougier, Julien Cellier, Moussa Gomina, Joel Breard
Summary: This study investigates the dependence between the contact line velocity and the slip length in a GNBC by comparing numerical simulations to experimental data, selecting a realistic value of the slip length, and observing a clear transition in slip length behavior as a function of contact line velocity. The model also replicates a dynamic wetting transition between frictional and viscous dissipations, linked to an increasing difference between microscopic and macroscopic contact angles.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Simanta Lahkar, Kolan Madhav Reddy
Summary: An optimized quadratic failure criterion based on Tsai-Wu strength theory was calibrated, applied, and interpreted to describe the anisotropic failure behavior of multilayer hexagonal boron nitride. The systematic approach to calibrate the strength parameters in full stress-space resulted in a closed failure surface for hBN, providing accurate predictions across different orientations.
MECHANICS OF MATERIALS
(2022)
Review
Nanoscience & Nanotechnology
Ruifei Wang, Jin Chai, Bobo Luo, Xiong Liu, Jianting Zhang, Min Wu, Mingdan Wei, Zhuanyue Ma
Summary: This review focuses on the slip boundary conditions for nanoconfined liquid flows, summarizing basic concepts of slip length and analyzing the effects of interfacial properties on slip length. It discusses the influences of surface roughness and surface textures on the effective slip length. Lastly, potential applications of nanofluidics with a tunable slip length and future directions for slip boundary conditions in nanoscale flow systems are addressed.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
(2021)
Article
Engineering, Chemical
Yong Jin, Noreddine Ghaffour
Summary: Membrane distillation (MD) is a promising technology for various applications, but the understanding of the effects of membrane interfacial wetting properties on vapor flux is still lacking. This study clarifies these effects through theoretical and experimental approaches. Three interfacial wetting properties, namely slip vs. non-slip, wetting vs. non-wetting, and rough evaporation interface, are identified. The results show that the slip condition has little effect on heat and mass transfer, wetting the membrane increases vapor flux due to shortened vapor transport distance, and a rough evaporation interface does not necessarily significantly increase vapor flux.
Article
Thermodynamics
Naeem Iqbal, Sen Zhang, Pankaj Kumar Choudhury, Yi Jin, Yungui Ma
Summary: The study investigated near-field radiation heat transfer in 2D hexagonal boron nitride monolayer and composite structures, finding that phononic modes split into LO and TO modes disappear in 2D materials at the Gamma-point. The conductivity of atomic thin hBN monolayer is dependent on the LO phonon frequency. By tuning Fermi energy, the flux density between monolayer hBN can be enhanced by 2.8 times, showing great potential for designing thermally controlled devices.
INTERNATIONAL JOURNAL OF THERMAL SCIENCES
(2022)
Article
Materials Science, Ceramics
Dmitry Chebykin, Tobias Dubberstein, Hans-Peter Heller, Olga Fabrichnaya, Olena Volkova
Summary: The present study investigated the wetting behavior of Cr-Mn-Ni-alloys with TRIP/TWIP-effects on the hBN-SiCZrO2-substrate using the sessile drop method. The results show that the increase in nickel content increases the contact angle, while the increase in sulfur content decreases the contact angle. Additionally, the increase in contact angle is related to the evaporation of manganese.
CERAMICS INTERNATIONAL
(2022)
Article
Multidisciplinary Sciences
Lu Chen, Bin Tu, Xubin Lu, Fan Li, Lei Jiang, Markus Antonietti, Kai Xiao
Summary: This study presents a hierarchical carbon membrane with pore size gradient, enabling high ionic rectification ratios in various environments, with the additional benefit of light irradiation reducing energy barriers for bidirectional ion transport.
NATURE COMMUNICATIONS
(2021)
Article
Engineering, Mechanical
Xianghua Meng, Jing Wang, Hiroshi Nishikawa, Gyoko Nagayama
Summary: This study investigated the effects of both velocity slip and thermal slip on film thickness in EHL contact, finding that velocity slip reduces film thickness under pure rolling contact, while both slips result in a shifted surface dimple under zero entrainment velocity (ZEV) contact.
TRIBOLOGY INTERNATIONAL
(2021)
Review
Biochemical Research Methods
Alejandro Garcia-Miranda Ferrari, Samuel J. Rowley-Neale, Craig E. Banks
Summary: This review challenges the misconception that 2D hexagonal boron nitride (2D-hBN) is non-conductive and highlights its potential as a basis for electroanalytical sensing platforms. Recent developments and trends in utilizing 2D-hBN in electrochemistry are summarized, with a focus on future developments of this often overlooked material.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2021)
Article
Energy & Fuels
Alexander Sidorenkov, Mikhail Stukan, Viktor Ivanov
Summary: In this study, we used molecular dynamics computer simulation to investigate pressure-driven flow of methane in nanopores of different size and fluid-wall interaction strength at high temperature and pressures. An analytical approximation of fluid flow dependence on pore size was proposed, and the coefficients were derived from fitting the simulation data. These formulae can be incorporated into larger scale models for calculation of fluid flow in nanoporous media, taking into consideration nanoflow features.
Article
Chemistry, Multidisciplinary
Zhe Yuan, Ananth Govind Rajan, Guangwei He, Rahul Prasanna Misra, Michael S. Strano, Daniel Blankschtein
Summary: This study utilized a kinetic Monte Carlo algorithm to remove carbon atoms from graphene, creating a model to predict gas permeability. The research found that the total gas permeability in the nanopore ensemble is primarily controlled by large nanopores with low energy barriers for pore crossing.
Article
Chemistry, Physical
Ananth Govind Rajan, John Mark P. Martirez, Emily A. Carter
Summary: Researchers have found that at high temperatures, the thermodynamics of water oxidation are more favorable, accelerating the kinetics of the oxygen evolution reaction; additionally, at high temperatures, the electrolyzer must maintain an alkaline level below the standard pH to achieve optimal results.
Article
Chemistry, Physical
Bharat Bhushan Sharma, Ananth Govind Rajan
Summary: Researchers studied the performance of nanoporous bicrystalline hBN membranes for desalination. They found that the presence of grain boundaries and surface charge can decrease ion rejection and water permeation performance.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
Aniruddha Seal, Ananth Govind Rajan
Summary: The study shows that certain defects in hexagonal boron nitride (hBN) can enhance water slippage on its surface, providing a new approach for tuning water flow.
Review
Chemistry, Multidisciplinary
Zhe Yuan, Guangwei He, Sylvia Xin Li, Rahul Prasanna Misra, Michael S. Strano, Daniel Blankschtein
Summary: This article discusses recent modeling and experimental advances in nanoporous atomically thin membranes for gas separations. It highlights the advantages and challenges involved, as well as proposes future directions for development.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Rahul Sheshanarayana, Ananth Govind Rajan
Summary: This study develops a machine learning framework to predict the formation probabilities and times of nanopores in graphene. The framework is trained using data generated from kinetic Monte Carlo simulations and chemical graph theory. The trained models accurately predict the nanopore probabilities and formation times, and provide insight into the role of structural features in modulating nanopore formation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Multidisciplinary Sciences
Sayan Bhowmik, Ananth Govind Rajan
Summary: Chemical vapor deposition (CVD) is widely used in the production of large-area two-dimensional materials. This article surveys the literature on modeling and simulation of CVD growth of 2D materials, focusing on graphene, hBN, and transition metal dichalcogenides. The article discusses the use of density functional theory, kinetic Monte Carlo, and reactive molecular dynamics simulations to understand the thermodynamics and kinetics of vapor-phase synthesis. It also explores the application of machine learning in studying growth mechanisms and outcomes, and highlights the knowledge gaps in the field.
Review
Chemistry, Physical
Ankit Kumar Verma, Anand Mohan Verma, Ananth Govind Rajan
Summary: This review focuses on the theoretical basis of classical and quantum confinement effects in two-dimensional (2D) electrode materials and discusses the recent experimental advances in this area. It covers topics such as ion transport, mass and electron transport mechanisms, and the impact of step edges, defects, and dopants on electron transport in 2D electrode materials. Opportunities for further research involving first-principles calculations, molecular dynamics simulations, and the development of analytical theories are also identified.
CURRENT OPINION IN ELECTROCHEMISTRY
(2022)
Article
Chemistry, Medicinal
Sneha Thomas, Kevin S. Silmore, Piyush Sharma, Ananth Govind Rajan
Summary: This study develops a comprehensive dataset of stable nanopore shapes and establishes a correspondence between graphene nanopores and polyforms. The dataset allows for the design of nanopores with specific geometrical properties for various applications.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Nanoscience & Nanotechnology
Daichi Kozawa, Sylvia Xin Li, Takeo Ichihara, Ananth Govind Rajan, Xun Gong, Guangwei He, Volodymyr B. Koman, Yuwen Zeng, Matthias Kuehne, Kevin S. Silmore, Dorsa Parviz, Pingwei Liu, Albert Tianxiang Liu, Samuel Faucher, Zhe Yuan, Jamie Warner, Daniel Blankschtein, Michael S. Strano
Summary: Quantum emitters in two-dimensional hexagonal boron nitride (hBN) have unique photophysical properties and potential applications in quantum computing and communications. This study collected more than 2000 spectra and identified seven different emission energies. All emitters showed a range of lifetimes and phonon sidebands. Chemical processing schemes based on water and boric acid etching were developed to generate or interconvert specific emitters. This research advances the understanding of solid-state chemistry and photophysics of hBN quantum emission.
Article
Nanoscience & Nanotechnology
Zhongwu Li, Rahul Prasanna Misra, Yuhao Li, Yun-Chiao Yao, Sidi Zhao, Yuliang Zhang, Yunfei Chen, Daniel Blankschtein, Aleksandr Noy
Summary: Experimental measurements and molecular dynamics simulations show that the Nernst-Einstein relation breaks down in narrow carbon nanotube porins. K+ ion diffusion is three orders of magnitude slower in these channels due to the disintegration of water chains and the formation of K+-water clusters. This study reveals two distinct mechanisms for ion diffusion and electromigration, leading to the breakdown of the overall Nernst-Einstein relation.
NATURE NANOTECHNOLOGY
(2023)
Article
Chemistry, Physical
Anwin John, Anand Mohan Verma, M. Shaneeth, Ananth Govind Rajan
Summary: The addition of aluminum to the surface of copper can lower the energy required for carbon dioxide reduction to methane. Aluminum doping can also weaken the adsorption of carbon monoxide and hydrogen on the aluminum-copper surface, increasing the production of C-1 hydrocarbons and inhibiting hydrogen evolution. Therefore, aluminum-copper alloys have potential catalytic activity in the electroreduction of CO2 to hydrocarbons.
Review
Chemistry, Multidisciplinary
Narayana R. Aluru, Fikret Aydin, Martin Z. Bazant, Daniel Blankschtein, Alexandra H. Brozena, J. Pedro de Souza, Menachem Elimelech, Samuel Faucher, John T. Fourkas, Volodymyr B. Koman, Matthias Kuehne, Heather J. Kulik, Hao-Kun Li, Yuhao Li, Zhongwu Li, Arun Majumdar, Joel Martis, Rahul Prasanna Misra, Aleksandr Noy, Tuan Anh Pham, Haoran Qu, Archith Rayabharam, Mark A. Reed, Cody L. Ritt, Eric Schwegler, Zuzanna Siwy, Michael S. Strano, YuHuang Wang, Yun-Chiao Yao, Cheng Zhan, Ze Zhang
Summary: Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics and chemistry that impact the mass transport and energy efficiency in many important natural systems and industrial applications. Exploiting these effects presents myriad opportunities in both basic and applied research that stand to impact a host of new technologies. In this review article, the progress on nanofluidics of single-digit nanopores (SDNs) is summarized, with a focus on the confinement effects. The recent development of precision model systems, transformative experimental tools, and multiscale theories in this field are reviewed.
Article
Chemistry, Physical
Sayan Bhowmik, Jamie H. Warner, Ananth Govind Rajan
Summary: In this study, the mechanism of nanopore formation in 2D MoS2 is elucidated using first-principles density functional theory calculations. It is found that silicon can act as an etchant and the MoS6 vacancy serves as a nucleation site for the growth of nanopores in MoS2, enabling their fabrication at close to room temperature conditions. This new understanding will allow researchers to accurately model the controlled fabrication of nanopores in 2D MoS2.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Aniruddha Seal, Utkarsh Tiwari, Ankur Gupta, Ananth Govind Rajan
Summary: This paper introduces the phenomenon of electrical double layers (EDLs) and their applications in various fields. The development of Poisson-Boltzmann (PB) models and their modifications have greatly enhanced the understanding of the structure and dynamics of EDLs. However, the exclusion of van der Waals (vdW) and soft repulsive interactions in the models remains a notable knowledge gap. The modified PB-LJ approach presented in this study, which incorporates vdW and soft repulsion interactions, provides a more accurate theoretical description of EDLs and has practical applications. Overall, the paper receives a rating of 8.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
