Article
Chemistry, Physical
Shuhang Lyu, Zhen Yang, Yuanyuan Duan
Summary: In this study, the dissipative force and sliding mode of moving nanodroplets on hydrophobic surfaces were investigated using molecular dynamics simulation. The results showed that the dissipative force had a significant effect on nanodroplets and they exhibited a combination of rolling and slipping motion on the surfaces. The effects of striped structure on the dissipative force and sliding mode were also studied.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Xin He, Yi-Feng Wang, Ben-Xi Zhang, Shuo-Lin Wang, Yan-Ru Yang, Xiao-Dong Wang, Duu-Jong Lee
Summary: The study investigates wetting and dewetting behaviors of water nanodroplets on nanopillar-arrayed surfaces with or without an electric field through MD simulations. Results show that the presence of an electric field affects the energy barriers separating Cassie and Wenzel states for nanodroplets. The Cassie state becomes more robust with increased energy barrier, and a critical water molecule number determines the stability of Wenzel configurations.
Review
Chemistry, Physical
Alexander Nepomnyashchy
Summary: The paper discusses the behavior characteristics of droplets on a liquid substrate, including wetting, impact, manipulation, interaction, and the instabilities leading to oscillations, self-propulsion, and disintegration. It also lists some promising directions for further research.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Bekir Sami Yilbas, Abba Abdulhamid Abubakar, Ghassan Hassan, Hussain Al-Qahtani, Abdullah Al-Sharafi, Mahmood Kassas, Abdullah A. Alzahran, Anwaruddin Siddiqui Mohammed
Summary: Manipulating ferro-liquid droplets on hydrophobic surfaces is important for various applications. This study investigates the magnetic influence of ferro-liquid droplets on hydrophobic surfaces and explores the mechanisms of newborn droplet formation under magnetic force. The mode of droplet motion changes from sliding to rolling as the magnetic Bond number increases, and the translational velocity of the droplet under rolling mode increases with higher ferro-particle concentration.
Article
Construction & Building Technology
Yan Meng, Jian Ouyang, Jinping Ou
Summary: This study investigates the wetting behavior of asphalt emulsion on aggregate by analyzing the dynamic contact angle. Quantitative indicators for evaluating the wetting behavior are proposed, and factors such as emulsifier dosage, asphalt dosage, wetting agent dosage, aggregate type, and surface roughness are analyzed. The primary factor affecting the wetting behavior is identified using the grey correlation method. The findings suggest that the wetting process of asphalt emulsion on the aggregate surface can be divided into two stages, and the equilibrium contact angle and wetting velocity are recommended as quantitative indicators.
CONSTRUCTION AND BUILDING MATERIALS
(2023)
Article
Materials Science, Ceramics
Yong Deng, Ran Liu, Kexin Jiao, Yanbo Chen
Summary: The wetting behavior between hot metal and carbon brick was studied, showing that the wetting angle decreased with wetting time and increased with initial carbon content in hot metal. The dissolution of carbon during wetting process left a concave on the carbon brick, leading to an increase in graphitization degree. The change in interfacial energy caused by carbon dissolution reaction was found to be essential in determining the wetting angle during the initial stage of the wetting reaction.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2021)
Article
Mechanics
Rahul Sathyanath, Sreeram K. Kalpathy
Summary: In this study, we mathematically model and simulate the dynamics of a thin liquid film with passive air above it, dewetting a porous solid substrate. Our results explain how the size and spacing of pore regions on the substrate, slip length of the liquid, and intermolecular force potentials influence the formation of morphological patterns and dewetting time scales of the liquid film.
Article
Chemistry, Physical
Hang Dong, Yu Zhou, Chao Zheng, Jianping Zhou
Summary: Amphiphobic surface can repel both water and oil, and the surface characteristic energy and surface charge of the surface have significant effects on the wetting behaviors of water and oil droplets, with larger effects on oil droplets. Increasing the characteristic energy and charge will decrease the contact angles of water and oil droplets on the amphiphobic surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Biochemical Research Methods
Xue-Fen Zhang, Ning Wang, Xu-Dong Li, Xiang Li, Chen-Xiang Wang
Summary: In this study, the protection behaviors of superhydrophobic dodecyltrimethoxysilane for mild steel were explored using molecular dynamics simulation. The results showed that the absorption orientations of the silane and the wetting behaviors of water clusters played important roles in the protection mechanism. The superhydrophobic silane film exhibited a repulsive effect on water droplets, confining corrosive species to specific regions and reducing their diffusion coefficient, thereby improving the corrosion protection of the underlying metal substrate.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Chemistry, Physical
Junchao Wang, Yaowen Xing, Xiahui Gui, Guosheng Li, Yijun Cao
Summary: This study investigates the wetting behavior of water droplets on the surface of kaolinite using a combination of macroscopic force measurement and molecular dynamics simulation. The results indicate that the wetting force is mainly determined by the impact distance, rather than the impact velocity. Additionally, the wettability of the kaolinite surface is influenced by the properties of both the (Al-OH) and (Si-O) surfaces.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
V. Arun Kumar, V. Sajith, Sarith P. Sathian
Summary: Experimental and molecular dynamic simulations were used to study the evaporative behavior of liquid droplets in the presence of nanoparticles. It was found that droplets with higher density nanoparticles exhibit pinned behavior and promote pattern formation during evaporation. The simulations also suggest that higher nanoparticle-liquid interaction strengths lead to a delay in evaporation while experiencing higher heat flux on the substrate.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Article
Chemistry, Physical
Zhenqing Wang, Pengyu Wang, Hang Song, Zhong Chen
Summary: This study aims to investigate the wetting behavior of nanoparticle droplets on vertically vibrating surfaces and examine the effects of volume fraction and hydrophilicity. The results demonstrate that the contact states of nanofluids with the substrate can be altered by changing the vibration amplitude while keeping the period constant. The volume fraction has a greater impact on the dynamic wetting behavior of the droplets compared to the hydrophilicity of nanoparticles, and the influence of volume fraction and hydrophilicity is concentrated in the initial stage of vibration.
JOURNAL OF MOLECULAR LIQUIDS
(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
Engineering, Environmental
Emil Korczeniewski, Pawel Bryk, Stanislaw Koter, Piotr Kowalczyk, Monika Zieba, Magdalena Lepicka, Krzysztof J. Kurzydlowski, Karolina H. Markiewicz, Agnieszka Z. Wilczewska, Wojciech Kujawski, Slawomir Boncel, Samer Al-Gharabli, Michal Swidzinski, Dariusz J. Smolinski, Katsumi Kaneko, Joanna Kujawa, Artur P. Terzyk
Summary: This study investigated the application of three polymers as supports for superhydrophobic and anti-icing surfaces, using a method of thermal feathering and in-depth characterization. The results showed that all new materials were superhydrophobic and some exhibited ice-phobic properties, with the PE+SWCNH 10 min sample emerging as the most promising for practical hydrophobic and anti-icing applications.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Shuhang Lv, Zhen Yang, Yuanyuan Duan
Summary: This study investigates the retraction kinetics of impacting nanodroplets on hydrophobic surfaces through molecular dynamics simulations. The results show that the normalized spreading radius of nanodroplets with different Weber numbers cannot collapse into a universal curve, unlike macrodroplets. The retraction rate of nanodroplets increases with Weber number and surface hydrophobicity, and a new theoretical model based on energy conservation is proposed for more accurate prediction of the retraction rate in different conditions.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Akshay Malik, Harender S. Dhattarwal, Hemant K. Kashyap
Summary: Deep eutectic solvents are being explored as potential media for capturing greenhouse gases like CO2 and SO2. By conducting ab initio molecular dynamics simulations, researchers discovered distinct solvation structures around CO2 and SO2 in choline chloride-based DESs, with chloride anions preferentially interacting with the carbon and sulfur atoms of the gases. The study also found significant changes in solvation structures when transitioning from CO2 to SO2 as the chloride anions become more localized near the sulfur atom.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Aditya Gupta, Harender S. Dhattarwal, Hemant K. Kashyap
Summary: Constant potential molecular dynamics simulations were used to investigate the interfacial structure of the cholinium glycinate biocompatible ionic liquid between graphite electrodes. The density oscillations of cations and anions near the electrodes increase with applied potential differences, and cations tend to move closer to the negative electrode, forming hydrogen bonds with anions. The differential capacitance of the bio-IL suggests promising potential applications as battery electrolytes.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Akshay Malik, Hemant K. Kashyap
Summary: This study utilized atomistic molecular dynamics simulations to investigate the dynamics of DL-menthol based HDESs with acids of varying carbon chain lengths, revealing insights into hydrogen bond relaxation, intermolecular distances, and translational dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Harender S. Dhattarwal, Jer-Lai Kuo, Hemant K. Kashyap
Summary: Ether-based solvents and their fluorinated derivatives have shown remarkable ability in promoting the formation of a stable solid-electrolyte interphase (SEI) layer in lithium metal batteries. Molecular dynamics simulations reveal that in the Li [FSI]-FDMB system, the dissociation of solvent molecules reduces the stability near the lithium metal anode.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Review
Chemistry, Physical
Akshay Malik, Harender S. Dhattarwal, Hemant K. Kashyap
Summary: The recent development of hydrophobic deep eutectic solvents (HDESs), a novel water-immiscible green solvent, has opened up possibilities for applications where the presence of water is undesirable. Research has focused on studying the microscopic structure and dynamics of HDESs, particularly in the context of extraction processes. However, theoretical studies on HDESs are still limited.
Article
Chemistry, Physical
Harender S. Dhattarwal, Hemant K. Kashyap
Summary: Ionic liquid EmimTFSI can enhance the solubility of LiTFSI salt in water-in-salt electrolyte by replacing water molecules with TFSI(-) ions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Akshay Malik, Hemant K. Kashyap
Summary: This study utilized ab initio molecular dynamics simulations to investigate the solvation structure of methane dissolved in reline and ethaline deep eutectic solvents (DESs). The solvation structures of methane were found to be significantly different in the two DESs. The findings from this study are important for a better understanding of the methane dissolution mechanism in DESs.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Navneet Singh, Mrityunjay K. Jha, Harender S. Dhattarwal, Hemant K. Kashyap
Summary: Recently, it has been shown that ionic liquids with an asymmetric anion can be used as a solvent in sodium ion batteries to extend the operational temperature range. Molecular dynamics simulations were used to study the structure and dynamics of 1-methyl-1-propylpyrrolidinium fluorosulfonyl(trifluoromethylsulfonyl)amide (Pyrr(1,3)FTA) IL and its behavior when sodium salt (NaFTA) is added. The simulations revealed that the addition of NaFTA salt suppresses the charge alternating feature of the IL and affects the diffusion and conductivity of different ions in the system.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Harender S. Dhattarwal, Ang Gao, Richard C. Remsing
Summary: Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Several recent approaches aim to include long-range electrostatic interactions within neural network models. In this study, the self-consistent field neural network (SCFNN) model is investigated for its transferability, focusing on long-range response physics. Results show that the SCFNN model can predict nonlinear response and dielectric saturation without training on high field strengths, indicating the potential transferability of neural network models beyond linear response.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Harender S. Dhattarwal, Hemant K. Kashyap
Summary: The study reveals that Cholinium amino acid-based biocompatible ionic liquids exhibit structural ordering at different length scales, with a strong hydrogen bonding network between the hydroxyl group of the cholinium cation and the carboxyl group of the amino acid anions. The structure of the amino acid side chain affects the level of structural ordering in the ILs.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Harender S. Dhattarwal, Richard C. Remsing, Hemant K. Kashyap
Summary: The intercalation-deintercalation of water-in-salt electrolytes in nanoscale confinement is studied using molecular simulations, revealing that the intersurface separation, WIS concentration, and [Li][TFSI] concentration all play roles in determining the structure and free energy of this process. The relative stability of condensed and vapour phases, as well as the free energy barrier height, depend strongly on these factors, with deintercalation involving vapour tube formation inside the confined space.
Article
Chemistry, Physical
Akshay Malik, Hemant K. Kashyap
Summary: Recent introduction of novel deep eutectic solvents with hydrophobic character and greener starting materials has stimulated researchers to explore their new potential applications. Molecular dynamics simulations revealed the bulk phase morphology of dl-menthol based hydrophobic deep eutectic solvents, indicating strong intermolecular hydrogen bonding interactions between menthol-menthol, acid-acid, and menthol-acid molecules. The competition between the hydroxyl groups of acids and menthol to form intermolecular hydrogen bonds plays a significant role in determining the structure of these solvents.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)