Article
Chemistry, Physical
Himanshu Singh, Sumit Sharma
Summary: This study reveals that the hydration free energies of linear alkanes are governed by the small length-scale hydrophobic effect, unlike the case of large spherical solutes.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Abolfazl Faeli Qadikolae, Sumit Sharma
Summary: Surfactant-metal interactions play a crucial role in corrosion inhibition and synthesis of metallic nanoparticles. In this study, we investigate the adsorption behavior of quaternary ammonium-based surfactant micelles at iron-water interfaces with partially or fully covered adsorbed surfactant molecules using atomistic simulations. We find that a micelle prefers to adsorb on a bare metal patch on a partially covered surface, while on a fully covered surface, it adsorbs on top of already adsorbed molecules and takes on a hemispherical shape. The adsorption free energy decreases with increasing coverage of surfactants on the iron-water interface.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Menghao Yang, Yifei Mo
Summary: The text discusses the interface issues between Li metal anode and solid electrolyte in solid-state batteries, revealing the harmful effects of the interfacial defect Li layer on battery performance. It also explores how interfaces with good lattice coherence can reduce Li defects and suppress interface failure.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Wahid Zaman, Ray A. Matsumoto, Matthew W. Thompson, Yu-Hsuan Liu, Yousuf Bootwala, Marm B. Dixit, Slavomir Nemsak, Ethan Crumlin, Marta C. Hatzell, Peter T. Cummings, Kelsey B. Hatzell
Summary: A continuum of water populations can exist in nanoscale layered materials, impacting transport phenomena relevant for separation, adsorption, and charge storage processes. Quantification and direct interrogation of water structure and organization are crucial for designing materials with molecular-level control for emerging energy and water applications.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Multidisciplinary
Lorenzo Agosta, Daniel Arismendi-Arrieta, Mikhail Dzugutov, Kersti Hermansson
Summary: The hydrophobicity found in rare-earth oxides is intriguing. Despite its hydrophilic nature, the CeO2 (100) surface exhibits hydrophobic behavior when immersed in water. A detailed analysis of the water structure and dynamics reveals that the first water layer in contact with the hydroxylated CeO2 surface acts as a hydrophobic interface. This discovery introduces a new concept of hydrophobicity mediated by specific water patterns on a hydrophilic surface in water/rare-earth oxide interfaces.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Multidisciplinary Sciences
Sang Soo Lee, Ayumi Koishi, Ian C. Bourg, Paul Fenter
Summary: Classical electrical double layer (EDL) models are crucial for representing atomistic structure and reactivity at charged interfaces, but in highly concentrated salt solutions, nonclassical charge overscreening occurs due to ion cooperativity, leading to the development of ionic compounds at significantly lower ion concentrations than the bulk solubility limit.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Hongxia Zhao, Yong Yang, Xin Shu, Min Qiao, Lei Dong, Qianping Ran
Summary: The molecular activity, adsorption conformation, and adsorption stability of four air entraining agents (AEA) commonly used in cement and concrete systems were studied. The results showed that the molecular activity and adsorption interaction of the AEAs followed the order of Rosin>SDBS>CDEA>SDS. The adsorption stability was determined by the electrostatic interaction, while the assembly density had less effect. The conformation of SDS exhibited a noticeable orientation reversal and tended to form a bilayer structure. Competitive adsorption between AEA and water molecules on the portlandite surface was observed due to the strong interaction with water molecules.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Yipeng Zhou, Yixin Ouyang, Yehui Zhang, Qiang Li, Jinlan Wang
Summary: This Perspective article summarizes the recent progress and achievements in simulating electrochemical interfaces using machine learning. It discusses the limitations of current machine learning models, such as accurately describing long-range electrostatic interactions and the kinetics of electrochemical reactions at the interface. Finally, it points out future directions for machine learning to expand in the field of electrochemical interfaces.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Mohammad Ali Khazaei, Dariush Bastani, Aliasghar Mohammadi, Azadeh Kordzadeh
Summary: Understanding the adsorption dynamics of surface-modified silica nanoparticles at solid-liquid interfaces is crucial for their engineering in various applications. This study experimentally examined the adsorption behavior of round-shaped silica nanoparticles with hydrophobic and/or hydrophilic agents, and found that nanoparticles with both types of agents showed higher adsorption. Kinetic models were used to simulate the adsorption dynamics, and it was found that mixed diffusion kinetics models predicted the dynamics better.
Review
Chemistry, Multidisciplinary
Ricardo Garcia
Summary: The properties of graphite, few layer, and 2D materials have led to various applications in biosensing, energy storage, and water desalination. This review discusses the recent experimental and theoretical advancements in understanding the structure of water on these materials' surfaces, revealing different layer structures under different conditions and the absence of water molecules near aged material surfaces.
Article
Multidisciplinary Sciences
Yuanji Shi, Hongxin Mu, Jiaqian You, Chenglong Han, Huazai Cheng, Jinfeng Wang, Haidong Hu, Hongqiang Ren
Summary: The global ecological crisis of PFASs in drinking water has shifted from long-chain to short-chain PFASs. Existing PFAS adsorption technology cannot effectively deal with the impact of hydrophilic short-chain PFASs. This study proposes a reagent-free and low-cost strategy that reduces the energy state of short-chain PFASs in hydrophobic nanopores by using a confined water structure in activated carbon.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Chemistry, Multidisciplinary
Yuting Guo, Haiyi Sun, Meng An, Takuya Mabuchi, Yinbo Zhao, Gaoyang Li
Summary: This study combines molecular dynamics simulation, multi-attribute point cloud dataset, and deep learning network to map anisotropic wetting surfaces to the static and dynamic behaviors of water molecules and predict water transport behavior. A nanoparticle tracking optimization strategy is proposed to improve the prediction of chaotic water molecule flow. The results demonstrate the superior performance of the deep learning framework in terms of accuracy, computational cost, and visualization, and its potential for modeling different molecular transport behavior. This research is expected to promote the development of real-time water flow prediction at interfaces and contribute to surface structure optimization and design in nanofluidic devices.
Article
Chemistry, Multidisciplinary
Anne C. Nickel, Timon Kratzenberg, Steffen Bochenek, Maximilian M. Schmidt, Andrey A. Rudov, Andreas Falkenstein, Igor I. Potemkin, Jerome J. Crassous, Walter Richtering
Summary: This study investigates the two-dimensional ordering of different core-shell microgels with varying softness and size at oil-water interfaces, revealing that softness affects the alignment of tip-to-tip or side-to-side ordering, i.e., the alignment mode, along with hardness and size. Thin and harder microgel shells lead to side-to-side ordering, while large, soft microgel shells result in tip-to-tip alignment.
Article
Physics, Fluids & Plasmas
Siddharth Rajupet, Aidin Rashidi, Christopher L. Wirth
Summary: In this study, semianalytic equations were developed to accurately calculate the potential landscape of a Janus particle with nonuniform coating thickness above a solid boundary, including van der Waals interactions. The effects of both nonuniform coating thickness and van der Waals interactions significantly influence the potential landscape of the particle, particularly in high ionic strength solutions. The equations developed facilitate a more simple, accurate, and less computationally expensive characterization of conservative interactions experienced by a confined Janus particle than previous methods.
Article
Multidisciplinary Sciences
Zifan Ye, Aleksander Prominski, Bozhi Tian, Giulia Galli
Summary: This study focuses on investigating the behavior of hydrogenated Si surfaces in contact with water, with applications in transient electronics and photoelectrochemical modulation of biological cells and tissues. By using first principles molecular dynamics simulations and experimental measurements, they found that voltage-dependent capacitive currents are present at the Si/water interface, while Faradaic currents are weakly dependent on the applied bias due to surface defects in newly prepared samples.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Multidisciplinary
Andrew B. Matheson, Vasileios Koutsos, Georgios Dalkas, Stephen Euston, Paul Clegg
Article
Biochemistry & Molecular Biology
Andrew B. Matheson, Georgios Dalkas, Andrei Gromov, Stephen R. Euston, Paul S. Clegg
Article
Chemistry, Multidisciplinary
Georgios Dalkas, Andrew B. Matheson, Hugh Vass, Andrei Gromov, Gareth O. Lloyd, Vasileios Koutsos, Paul S. Clegg, Stephen R. Euston
Article
Chemistry, Physical
Andrew Matheson, Georgios Dalkas, Rudi Mears, Stephen R. Euston, Paul S. Clegg
Article
Biochemical Research Methods
Georgios A. Dalkas, Dimitrios Vlachakis, Dimosthenis Tsagkrasoulis, Anastasia Kastania, Sophia Kossida
BRIEFINGS IN BIOINFORMATICS
(2013)
Article
Biochemistry & Molecular Biology
Konstantis F. Konidaris, Georgios A. Dalkas, Eugenia Katsoulakou, George Pairas, Catherine P. Raptopoulou, Fotini N. Lamari, Georgios A. Spyroulias, Evy Manessi-Zoupa
JOURNAL OF INORGANIC BIOCHEMISTRY
(2014)
Article
Biochemistry & Molecular Biology
Nikolaos Dimitropoulos, Athanasios Papakyriakou, Georgios A. Dalkas, Christos T. Chasapis, Konstantinos Poulas, Georgios A. Spyroulias
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2011)
Article
Biochemistry & Molecular Biology
Georgios A. Dalkas, Fabian Teheux, Jean Marc Kwasigroch, Marianne Rooman
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2014)
Article
Biochemistry & Molecular Biology
Aikaterini I. Argyriou, Garyfallia I. Makrynitsa, Georgios Dalkas, Dimitra A. Georgopoulou, Konstantinos Salagiannis, Vassiliki Vazoura, Andreas Papapetropoulos, Stavros Topouzis, Georgios A. Spyroulias
Summary: The gasotransmitter nitric oxide plays a critical role in endogenous regulation by activating sGC to produce cGMP. Drugs known as sGC activators aim to stabilize sGC activity by replacing oxidized heme. Through NMR, this study uncovers the dynamic interaction between sGC activators and the H-NOX domain, shedding light on the mechanism of action.
CURRENT RESEARCH IN STRUCTURAL BIOLOGY
(2021)
Meeting Abstract
Chemistry, Applied
Stephen R. Euston, George Dalkas, Nicole Green, Derick Rousseau
JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY
(2020)
Meeting Abstract
Chemistry, Applied
Stephen R. Euston, Paul Clegg, George Dalkas, Andrew Matheson
JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY
(2020)
Article
Nutrition & Dietetics
A. Matheson, G. Dalkas, P. S. Clegg, S. R. Euston
NUTRITION BULLETIN
(2018)
Article
Biochemical Research Methods
Georgios A. Dalkas, Marianne Rooman
BMC BIOINFORMATICS
(2017)
Meeting Abstract
Biochemistry & Molecular Biology
P. V. Gkazonis, G. A. Dalkas, C. T. Chasapis, D. Bentrop, G. A. Spyroulias