Article
Chemistry, Physical
Zhanwen Wang, Michael J. Miksis, Petia M. Vlahovska
Summary: This study investigates the effect of a second boundary on a charged particle in a uniform electric field. It is found that the particle can be attracted or repelled to the boundary depending on the field direction, and the force may vary nonmonotonically with confinement. The results provide insights into the behavior of charged particles in confined systems.
Article
Chemistry, Physical
Zhanwen Wang, Michael J. Miksis, Petia M. Vlahovska
Summary: This study investigates the effect of boundaries on the forces experienced by a charge-free particle in a uniform electric field. The results show that in the case of a normal electric field, the particle is attracted to the nearer boundary, while in the case of a tangential electric field, the particle is repelled by the boundaries.
Article
Chemistry, Physical
Furkan H. Isikgor, Anand S. Subbiah, Mathan K. Eswaran, Calvyn T. Howells, Aslihan Babayigit, Michele De Bastiani, Emre Yengel, Jiang Liu, Francesco Furlan, George T. Harrison, Shynggys Zhumagali, Jafar Khan, Frederic Laquai, Thomas D. Anthopoulos, Iain McCulloch, Udo Schwingenschloegl, Stefaan De Wolf
Summary: The challenge of obtaining large-area perovskite solar cells with similar performance to lab-scale ones is largely attributed to a polarity mismatch between the perovskite-precursor solution and the underlying hydrophobic contact materials. By replacing DMSO with NMP in the co-solvent system, the binding energy is profoundly changed, enabling the formation of uniform and dense films over large areas. This work paves the way for the scalability of solution-processed perovskite optoelectronic devices.
Article
Thermodynamics
N. Samkhaniani, A. Stroh, M. Holzinger, H. Marschall, B. Frohnapfel, M. Woerner
Summary: In this study, a diffuse interface phase-field method was extended for two-phase flow simulations, including interfacial heat transfer and the thermal Marangoni effect. The governing equations, stemmed from variational consideration of total free energy, consist of coupled Cahn-Hilliard Navier-Stokes equations with a temperature dependent mixing energy term. The developed code in the OpenFOAM framework was validated for various test cases, showing good agreement with experimental results.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Physics, Multidisciplinary
Arthur Alexandre, Maxime Lavaud, Nicolas Fares, Elodie Millan, Yann Louyer, Thomas Salez, Yacine Amarouchene, Thomas Guerin, David S. Dean
Summary: This study investigates the diffusion of particles in single-wall and double-wall planar channel geometries with a dependence of local diffusivities on the distance to the boundaries. The displacement parallel to the walls is Brownian but non-Gaussian, exhibiting a nonzero fourth cumulant. The fourth cumulant and the tails of the displacement distribution are calculated, incorporating diffusivity tensors and potentials generated by the walls or external factors like gravity. Experimental and numerical studies confirm the accuracy of the predicted fourth cumulants, while surprising findings indicate that the tails of the displacement distribution are Gaussian rather than exponential. Overall, this research provides important insights and constraints for understanding force maps and local transport properties near surfaces.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Huy N. Hoang, Timothy A. Hill, David P. Fairlie
Summary: Research has shown that a single methyl group only increases membrane permeability when it connects or expands hydrophobic surface patches. Positional isomers with the same characteristics can have different permeabilities based on the size of the largest continuous hydrophobic surface patch, illuminating a key local molecular determinant of membrane permeability.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Minghao He, Yinchuang Yang, Mei Mei, Huihe Qiu
Summary: This paper investigates the effect of hydrophobic network surfaces on droplet evaporation dynamics and proposes a model to predict the evaporation transition and rate. Four different stages of droplet evaporation are identified, and a general model is developed for accurate predictions.
Article
Chemistry, Multidisciplinary
Chung-Te Huang, Ching-Wen Lo, Ming-Chang Lu
Summary: This study developed a superhydrophobic surface with a double-reentrant groove (DRG) array, which can suppress the Leidenfrost effect and reduce the contact time of droplets impacting a solid surface at high temperatures.
Article
Mechanics
Shu-Rong Gao, Bo-Jian Wei, Jia-Xin Jin, Jin-Sheng Ye, Yi-Feng Wang, Shao-Fei Zheng, Yan-Ru Yang, Xiao-Dong Wang
Summary: The impact of a droplet on hydrophobic surfaces is studied using lattice Boltzmann method simulations. The spreading and retraction processes of the droplet are investigated for different surface wettability, Weber numbers, and Reynolds numbers. The study finds that the spreading time is independent of the above factors, while the retraction time depends on the surface wettability. The contact time, which is the sum of the spreading time and the retraction time, is mainly related to the retraction process and dependent on the surface wettability. A scaling law for the contact time is established based on simulation research and theoretical modeling. The study demonstrates that the scaling law can accurately predict the contact time for droplets impacting hydrophobic surfaces with moderate Weber numbers.
Article
Polymer Science
David March, Valentino Bianco, Giancarlo Franzese
Summary: This study investigated the influence of a hydrophobic surface on the behavior of proteins near interfaces, showing that the hydrophobic surface as well as other parameters affect protein unfolding and aggregation. These results have potential implications for neurodegenerative diseases.
Article
Chemistry, Physical
Chi-Chun Lo, Li-Jen Chen
Summary: This study demonstrates that dual-scale roughness hydrophobic surfaces are not necessary for dropwise condensation (DWC) to occur. By fabricating single-scale roughness surfaces with regular arrays of square micro-pillars, it is observed that wetting behavior of condensed water droplets changes with increasing surface roughness and DWC can be achieved. Implementation of Cassie DWC on these single-scale roughness substrates is easier compared to dual-scale roughness surfaces.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Bekir Sami Yilbas, Ghassan Hassan, Hussain Al-Qahtani, Abdullah Al-Sharafi, A. Z. Sahin
Summary: This study examined the mechanism of cleaning environmental dust from hydrophobic surfaces using rolling water droplets, analyzing the elemental composition and shapes of dust particles, as well as the solubility of some dust compounds in water. Hydrophobic glass surfaces were treated with functionalized nano-size silica particles, and the process of droplet fluid infusion on dust particle surfaces was monitored. The findings showed that alkaline and alkaline earth metal compounds in dust can dissolve in water, potentially damaging dusty surfaces, while the covering of droplet liquid on dust particles is essential for their removal from hydrophobic surfaces by rolling water droplets.
SURFACES AND INTERFACES
(2021)
Review
Engineering, Chemical
Akbar Samadi, Tianlong Ni, Enrica Fontananova, Gang Tang, Hokyong Shon, Shuaifei Zhao
Summary: Membrane distillation (MD) is a promising membrane separation technology for desalination, wastewater treatment, and resource recovery. However, its performance is often limited by the wetting of hydrophobic membranes, resulting in reduced flux and efficiency. To overcome this challenge, the development of antiwetting hydrophobic MD membranes has gained attention, and this review explores the liquid entry pressure and strategies for engineering antiwetting surfaces.
Article
Multidisciplinary Sciences
Ana Perez-Gavilan, Joana Vieira de Castro, Ainara Arana, Santos Merino, Aritz Retolaza, Sofia A. Alves, Achille Francone, Nikolaos Kehagias, Clivia M. Sotomayor-Torres, Donato Cocina, Renato Mortera, Salvatore Crapanzano, Carlos Javier Pelegrin, Maria Carmen Garrigos, Alfonso Jimenez, Begona Galindo, Mari Carmen Araque, Donna Dykeman, Nuno M. Neves, Jose Maria Marimon
Summary: The study found that the ISO 22916 standard and the immersion method are not suitable for testing the antibacterial activity of hydrophobic patterned surfaces, while the touch-transfer and swab inoculation methods, which more accurately mimic the contamination of high-touch surfaces, proved to be the best methodologies for testing antibacterial activity. A new ISO standard would be desirable to study the antibacterial behaviour of patterned surfaces.
SCIENTIFIC REPORTS
(2021)
Article
Multidisciplinary Sciences
Muhammad Jahidul Hoque, Longnan Li, Jingcheng Ma, Hyeongyun Cha, Soumyadip Sett, Xiao Yan, Kazi Fazle Rabbi, Jin Yao Ho, Siavash Khodakarami, Jason Suwala, Wentao Yang, Omid Mohammadmoradi, Gozde Ozaydin Ince, Nenad Miljkovic
Summary: Hydrophobic condenser surfaces enhance power plant efficiency but lack durability. The authors developed a durable fluorinated diamond-like carbon coating that maintained hydrophobicity and improved dropwise condensation over three years of steam condensation. This solution could increase global electricity generation and reduce CO2 emissions. The solid F-DLC coating exhibits mechanical and thermal properties that ensure durability without relying on other strategies. The findings provide a promising solution to the fragility of hydrophobic materials and can enhance energy sustainability.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Julia Subbotina, Vladimir Lobaskin
Summary: Understanding the interaction between proteins and nanomaterials is crucial for designing efficient and safe nanoplatforms. However, finding the most suitable combination of biomolecule and nanomaterial can be resource-intensive. The current study presents a computational approach to study the interaction between various biomolecules and noble metal nanoparticles using the UnitedAtom method. The performance of this method was evaluated using experimental data on the interaction between blood plasma and dietary proteins with the nanoparticles.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Correction
Mechanics
Anass Bouchnita, Aleksey V. Belyaev, Vitaly Volpert
Article
Biotechnology & Applied Microbiology
Aleksei Kabedev, Vladimir Lobaskin
Summary: The endothelial glycocalyx plays various roles in the vascular system, including regulating vascular permeability and influencing drug delivery and defense against solutes such as viruses and nanoparticles. Through computational modeling, this study demonstrates that the glycan fiber network forms an effective mechanical barrier against the penetration of nanoscale solutes. The results obtained provide insights into glycocalyx dysfunction and can aid in the design of drug nanocarriers and other nanoparticle-based medical applications.
Review
Chemistry, Physical
Tatiana Nizkaya, Evgeny S. Asmolov, Olga Vinogradova
Summary: Self-propelling particles or microswimmers, as ideal model objects for experimental studies and applications, have attracted significant attention. This article summarizes recent advances in the theoretical description of the self-propulsion of catalytic microswimmers that non-uniformly release ions, focusing on nonlinear effects and geometric tuning.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ingrid Hasenkopf, Robert Mills-Goodlet, Litty Johnson, Ian Rouse, Mark Geppert, Albert Duschl, Dieter Maier, Vladimir Lobaskin, Iseult Lynch, Martin Himly
Summary: Extensive investigation and characterisation of nanoparticle-protein conjugates are important for assessing potential hazards and predicting biological effects. The development of in silico modelling tools can provide alternative approaches and accelerate risk assessment. This study validates emerging in silico protein corona models and provides recommendations for improvement.
Article
Biophysics
Aleksey V. Belyaev, Yulia K. Kushchenko
Summary: Platelet adhesion and activation are crucial initial processes in arterial and microvascular hemostasis, hindered by high bloodflow forces. von Willebrand factor (VWF), a blood plasma protein, plays a key role in the mechanochemical regulation of shear-induced platelet aggregation (SIPA). Recent studies have shown that mechanical tension on the extracellular part of glycoprotein receptor GPIb can trigger biochemical reactions in platelets, leading to integrin alpha IIb beta 3 activation and strengthened adhesion. Computer simulations of platelet adhesion to surface-grafted VWF multimers in pressure-driven flow show that GPIb-mediated mechanotransduction is a feasible way of platelet activation and aggregation under high shear stress. A quantitative understanding of mechanochemical processes involved in SIPA could lead to the discovery of new anti-platelet medication and the development of numerical models for platelet thrombosis and hemostasis.
BIOMECHANICS AND MODELING IN MECHANOBIOLOGY
(2023)
Article
Mechanics
Olga Vinogradova, Elena F. Silkina, Evgeny S. Asmolov
Summary: This article revisits the theory of electrokinetic ion transport in cylindrical channels of a fixed surface charge density. It focuses on the impact of hydrophobic slippage and mobility of adsorbed surface charges. The paper formulates generalized Onsager relations for cylinders of arbitrary radii and derives exact expressions for mean electro-osmotic mobility and conductivity. The theory provides a simple explanation for the giant enhancement of electrokinetic mobility and conductivity of hydrophobic nanotubes.
Article
Chemistry, Multidisciplinary
Parinaz Mosaddeghi Amini, Julia Subbotina, Vladimir Lobaskin
Summary: Food processing and consumption involve interactions between biological fluids and solid materials in processing devices like steel, which can form undesirable deposits on surfaces and affect safety and efficiency. Understanding biomolecule-metal interactions can improve management of industrial processes and consumer safety. This study examines the formation of protein corona on iron surfaces and nanoparticles in contact with cow milk proteins, using a multiscale method to quantify adsorption strength and predict the composition of protein corona.
Article
Engineering, Biomedical
Noel G. Tsyu, Aleksey V. Belyaev
Summary: A multi-subunit glycoprotein called Von Willebrand factor (VWF) in blood plasma is responsible for mediating platelet adhesion to damaged blood vessel walls. The adhesion of VWF to collagen is crucial for platelet hemostasis and thrombosis, acting as a molecular bridge between injury and platelet adhesion receptors. This study proposes a simulation framework for VWF-mediated platelet adhesion under the influence of shear flow, using particles representing VWF multimers and platelets immersed in a viscous fluid. The model considers the flattened platelet shape and balances detail of description with computational complexity.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING
(2023)
Article
Mechanics
Evgeny S. S. Asmolov, Olga I. I. Vinogradova
Summary: Catalytic Janus swimmers can propel themselves in electrolyte solutions by releasing active ions from their surface. We investigated the effect of passive ions from added salt on the self-propulsion of two types of swimmers: those that release only one type of ion (type I) and those that release equal amounts of cations and anions (type II). Our results showed that the maximum ion flux and propulsion velocity are constrained for type I swimmers, but remain unaffected for type II particles.
Review
Biophysics
Aleksey V. Belyaev, Irina V. Fedotova
Summary: This review examines recent experimental findings and theoretical insights about catch bonds between blood cells, as well as their role in platelet thrombosis and hemostasis.
BIOPHYSICAL REVIEWS
(2023)
Article
Chemistry, Multidisciplinary
Julia Subbotina, Ian Rouse, Vladimir Lobaskin
Summary: Polymer-coated nanoparticles are used as drug carriers or theranostic agents, and their uptake rates are affected by interactions with serum proteins. This study performs a computational analysis of protein adsorption onto PEG-coated gold and silver nanoparticles, providing insights into the control parameters of these interactions. It also proposes a method for constructing model core-shell nanoparticles in silico, which can be used for the experimental development of biosensors and nanocarriers.
Article
Chemistry, Physical
Ian Rouse, Vladimir Lobaskin
Summary: Predicting the adsorption affinity of small molecules to a target surface is challenging due to the complexity of considering the effects of the surrounding medium. In this study, a flexible machine-learning approach is proposed to predict potentials of mean force (PMFs) and adsorption energies for chemical-surface pairs. The model is trained using a pre-existing library of PMFs obtained from molecular dynamics simulations, showing good agreement between observed and predicted PMFs and the ability to predict PMFs for molecules and surfaces outside the training set.
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Olga I. Vinogradova, Elena F. Silkina
Summary: This paper revisits the phenomenon of conductivity in electrolyte solutions confined in micro- and nanochannels, focusing on the impact of salt concentration on ion mobility and subsequently on conductivity. A systematic treatment of ion electrophoresis is presented, yielding equations for their zeta potentials and mobilities. These mobilities are then used to derive a simple expression for bulk conductivity, valid in a concentration range up to a few molars and more accurate than previous theories. The formalism is extended to charged channels, providing equations for conductivity in different modes, accounting for the reduction in electrophoretic mobility with salt concentration. This analysis offers a framework for interpreting measurements of electrolyte solution conductivity in both bulk and narrow channels.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Review
Chemistry, Physical
Olga I. Vinogradova, Elena F. Silkina, Evgeny S. Asmolov
Summary: This article discusses how the wettability of solid walls affects electrokinetic phenomena, highlighting the use of hydrophobic slippage and confinement effects to induce novel electrokinetic properties. However, the impact of slippage is greatly reduced if surface charges adsorbed on the wall migrate along the hydrophobic surface under an applied field.
CURRENT OPINION IN COLLOID & INTERFACE SCIENCE
(2023)
