Article
Multidisciplinary Sciences
Marvin Knol, Hadi H. Arefi, Daniel Corken, James Gardner, F. Stefan Tautz, Reinhard J. Maurer, Christian Wagner
Summary: Nanotechnology aims at assembling functional nanoscale machinery part-by-part. The recent fabrication of an isolated standing molecule opens up the possibility of molecule-based construction in the third dimension. By combining scanning probe experiments with ab initio potential energy calculations, researchers have identified the thermal stability mechanisms and potential applications of standing molecules in designing three-dimensional molecular devices.
Article
Multidisciplinary Sciences
Erin G. Teich, K. Lawrence Galloway, Paulo E. Arratia, Danielle S. Bassett
Summary: The study focuses on the nature of yield in amorphous materials under stress, investigating the evolution of local structural homogeneity on an individual particle level and its relation to rearrangement, memory, and macroscale rheological measurements. The research defines a structural metric called crystalline shielding which predicts rearrangement propensity and structural volatility of individual particles under shear, identifying localized regions where the material's memory of its preparation is preserved. This contributes to understanding how local structure relates to dynamic response and memory in disordered systems.
Article
Chemistry, Physical
Carmine Anzivino, Giuseppe Soligno, Rene van Roij, Marjolein Dijkstra
Summary: This theoretical study investigates whether capillary interactions can lead to the spontaneous chain formation of cubic particles at a fluid-fluid interface, by calculating adsorption energies, equilibrium particle orientations, and interfacial deformations. The researchers constructed ground-state and temperature-density or size-density phase diagrams, identifying several regimes with stable chainlike structures in line with experimental observations.
Article
Chemistry, Multidisciplinary
Masaaki Akamatsu, Ayumi Kimura, Koji Yamanaga, Kenichi Sakai, Hideki Sakai
Summary: The study evaluated anion-pi interactions at the solid/water interface and found that anion adsorption followed the hydration energy and the presence of conjugated systems of the anions by QCM measurements. Force curve measurements revealed that the single-molecule force of anion-pi interaction was approximately 40 pN between an NDI unit and the negatively charged surface of the cantilever. This study presented the first example of obtaining a single-molecule force for anion-pi interactions.
CHEMICAL COMMUNICATIONS
(2021)
Article
Mechanics
S. A. Khrapak, A. G. Khrapak
Summary: We systematically investigate sound velocities at the fluid-solid phase transition in various fluids. Theoretical estimates suggest quasi-universal values of sound velocities at freezing, which are verified on three model systems and 15 real atomic and molecular liquids. The findings show a tendency towards a quasi-universal value of the ratio of sound velocity to thermal velocity, with exceptions for extremely soft interactions and complex hydrocarbon liquids.
Review
Materials Science, Multidisciplinary
Pablo G. Argudo, Armando Maestro, Eduardo Guzman
Summary: This comprehensive review explores the study of model fluid interfaces that mimic specific lipid-based structures with biophysical relevance in order to provide a deep insight into the field of biophysics in living organisms. By examining these physiological fluid interfaces, important aspects of their behavior, lateral organization, and functions can be uncovered. This understanding can lead to the development of novel technologies and medical advances, potentially leading to innovative treatments and diagnostic tools.
Article
Chemistry, Multidisciplinary
Ali Hallal, Jinghua Liang, Fatima Ibrahim, Hongxin Yang, Albert Fert, Mairbek Chshiev
Summary: By comparing the behavior of Dzyaloshinskii-Moriya interaction (DMI) and perpendicular magnetic anisotropy (PMA) at graphene/Co and h-BN/Co interfaces, it is found that the latter shows slightly larger DMI and similar PMA, which leads to the formation of skyrmions under thicker Co layers.
Article
Chemistry, Multidisciplinary
Anne C. Nickel, Andrey A. Rudov, Igor I. Potemkin, Jerome J. Crassous, Walter Richtering
Summary: This study compares the interfacial deformation and assembly of anisotropic core-shell and hollow microgels and highlights the importance of microgel shape and stiffness on their behavior at the interface.
Article
Chemistry, Physical
Maret Ickler, Johannes Menath, Laura Holstein, Marcel Rey, D. Martin A. Buzza, Nicolas Vogel
Summary: This study investigates the interfacial self-assembly behavior of SiO2-PNIPAM core-shell particles as a function of crosslinker content and core size, revealing chain phases at low crosslinking densities and smaller core sizes, and rhomboid packing at higher crosslinking densities. The results are correlated with interfacial morphologies and minimum energy calculations based on Jagla-type pair potentials.
Article
Chemistry, Multidisciplinary
Xi Yan, Friederike Wrobel, I-Cheng Tung, Hua Zhou, Hawoong Hong, Fanny Rodolakis, Anand Bhattacharya, Jessica L. McChesney, Dillon D. Fong
Summary: In this study, the atomic and electronic structures of the SrTiO3 (001) surface were monitored using in situ techniques. It was observed that a 2D electron gas (2DEG) disappears and reappears after the completion of each SrO and TiO2 monolayer, respectively. The presence of a TiO2 double layer and vacancies within the layer contribute to the generation of a surface potential and mobile electrons, explaining this phenomenon. This finding provides insights into the complex oxide interfaces and facilitates atomic-scale defect engineering in oxide electronics.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Physical
Kai Cheng, Wenbo Hu, Xu Guo, Lifan Wu, Sandong Guo, Yan Su
Summary: Van der Waals integration enables the modulation of properties in 2D materials, opening up new opportunities for high-performance optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Qiang Lu, Xiaowei Chen, Bofeng Zhang, Jiahe Lin
Summary: We theoretically propose a monolayer structure, H- or F-BX (X = As, Sb; Y = P, As), with high stability, large band structures and high light absorption for photocatalytic water splitting. The effects of surface hydrogenation and fluorination on the electronic and optical properties were studied and compared using first-principles calculations. Our findings suggest that surface fluorination can create an internal electric field, resulting in different trends of increasing bandgaps compared to surface hydrogenation. The monolayers H- and F-BX exhibit suitable band edges and high solar to hydrogen efficiency, making them promising photocatalysts for water splitting.
Article
Physics, Applied
Zhijing Huang, Jose Manuel Perez Aguilar, Shuming Zeng, Yusong Tu, Zonglin Gu
Summary: This study investigates the structural characteristics and stability of MoSHx and finds stable MoSHx structures within a critical range of hydrogen atom ratios. It also observes a transition in the preferred adsorption sites of hydrogen atoms as the hydrogen atom ratio increases.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Baisheng Sa, Rong Hu, Zhao Zheng, Rui Xiong, Yinggan Zhang, Cuilian Wen, Jian Zhou, Zhimei Sun
Summary: This study utilizes material screening and machine learning modeling to accelerate the discovery of photocatalytic and photovoltaic candidates in Janus III-VI van der Waals heterostructures. Through high-throughput calculations and machine learning models, 1035 promising heterostructures and 66 photocatalytic candidates and 71 solar cell candidates are identified.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Ghislain Bournival, Xingshi Yang, Seher Ata
Summary: The study focused on the monolayer formation and behavior of spherical glass particles with varying degrees of hydrophobicity on an aqueous subphase containing different concentrations of frothers. It was found that the surface pressure isotherms of hydrophobic particles were more sensitive to PPG 425, leading to a significant increase in surface pressure with a small increment in its concentration. Additionally, the coalescence of bubbles released excess energy which was dissipated through the expansion and contraction of the newly formed interface, with the speed of waves decreasing in the presence of a particle monolayer.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2021)
Editorial Material
Chemistry, Physical
Michele Ceriotti, Lasse Jensen, David E. Manolopoulos, Todd Martinez, David R. Reichman, Francesco Sciortino, C. David Sherrill, Qiang Shi, Carlos Vega, Lai-Sheng Wang, Emily A. Weiss, Xiaoyang Zhu, Jenny Stein, Tianquan Lian
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Cintia P. Lamas, Eduardo Sanz, Carlos Vega, Eva G. Noya
Summary: The liquid-vapor transition is initiated by the formation of a large enough bubble in the metastable liquid. However, understanding and studying this process is challenging due to the timescales involved. The seeding method, which simulates a liquid with an inserted bubble, provides a practical approach to estimate cavitation rates without the need for long times of bubble formation. The applicability of this method to homogeneous cavitation in mixtures is demonstrated in this work.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jesus Algaba, Ivan M. Zeron, Jose Manuel Miguez, Joanna Grabowska, Samuel Blazquez, Eduardo Sanz, Carlos Vega, Felipe J. Blas
Summary: In this paper, the solubility of CO2 in water at 400 bar is determined using computer simulations. The solubility decreases in a liquid-liquid system with increasing temperature, while it increases in a hydrate-liquid system. The results are compared with previous work and a new method for evaluating the change in chemical potential for hydrate formation is proposed.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, I. M. Zeron, J. Algaba, J. M. Miguez, F. J. Blas, C. Vega
Summary: In this study, the computer simulations were used to estimate the homogeneous nucleation rate of methane hydrate at 400 bars with a supercooling of about 35 K. The TIP4P/ICE model and a Lennard-Jones center were employed for water and methane, respectively. By using the seeding technique, clusters of different sizes of methane hydrate were introduced into a two-phase gas-liquid equilibrium system at 260 K and 400 bars. The nucleation rate was determined by considering several possibilities of order parameters and comparing with brute force simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
S. Blazquez, M. M. Conde, C. Vega
Summary: In this work, the use of scaled charges was discussed for developing force fields for NaCl and KCl in water. The developed models were able to accurately describe properties such as densities, structural properties, transport properties, surface tension, freezing point depression, and maximum in density. Different values of the scaled charge were found to best describe each property. The use of scaled charges can have practical advantages in describing specific experimental properties.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jorge R. R. Espinosa, Jose Luis F. Abascal, Lucia F. F. Sedano, Eduardo Sanz, Carlos Vega
Summary: The anomalous behavior of water can be explained by the presence of a liquid-liquid critical point (LLCP) buried within the supercooled regime. A modified water potential accurately reproduces the experimental compressibility and equation of state, confirming the location of the model LLCP. The estimated experimental LLCP is located at approximately 1250 bar and 195 K based on the pressure shift required to recover the behavior of supercooled water.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
P. Montero de Hijes, J. R. Espinosa, C. Vega, C. Dellago
Summary: Despite the lack of research on ice nucleation at negative pressures, this study explores homogeneous ice nucleation in stretched water using molecular dynamics simulations. The results show that the critical nucleus size, interfacial free energy, free energy barrier, and nucleation rate remain constant across a wide pressure range. Additionally, the pressure dependence of the interfacial free energy is found to be related to the excess entropy and the slope of the melting line. The study also estimates the excess internal energy and entropy of the ice-water interface.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
F. Gamez, L. F. Sedano, S. Blazquez, J. Troncoso, C. Vega
Summary: The temperature of the maximum in density (TMD) of aqueous solutions of halides with various ions was experimentally evaluated. Adding salts diminished the TMD of the solutions compared to pure water, and the magnitude of the change depended on the nature of the electrolyte. The experimental values of the shift in the TMD can be split into individual ion contributions, allowing for the establishment of an ion ranking based on their efficiency in shifting down the TMD.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Review
Pharmacology & Pharmacy
Eduardo Guzman, Francisco Ortega, Ramon G. Rubio
Summary: Recently, the availability of effective vaccines has become a public health challenge due to different pandemic outbreaks. Manufacturing new formulations providing a robust immune response against specific diseases is of paramount importance. The Layer-by-Layer (LbL) method, based on nanostructured materials, offers promising tools for designing and optimizing effective vaccination platforms.
Article
Polymer Science
Laura Fernandez-Pena, Eduardo Guzman, Teresa Onate-Martinez, Coral Fernandez-Perez, Francisco Ortega, Ramon G. Rubio, Gustavo S. S. Luengo
Summary: This work investigates the effect of dilution on the phase separation process of binary charged polysaccharide-surfactant mixtures formed by two cationic polysaccharides and up to four surfactants of different nature. The results showed that dilution behavior of concentrated polysaccharide-surfactant mixtures cannot be described using classical precipitation framework. Even highly charged complexes can undergo phase separation and enhanced deposition.
Article
Chemistry, Multidisciplinary
Carlo Carbone, Alejandra Rubio-Bueno, Francisco Ortega, Ramon G. Rubio, Eduardo Guzman
Summary: This study investigates the surface modification of silica nanoparticles using an amphiphilic triblock copolymer, Pluronic F-127. The results show that the interaction between Pluronic F-127 and silica nanoparticles leads to the formation of copolymer-decorated particles, with changes in hydrodynamic diameter and effective charge depending on the concentrations of the copolymer and particles. This has important implications for controlling the adsorption and rheological properties of the decorated nanoparticles at fluid-fluid interfaces.
APPLIED SCIENCES-BASEL
(2023)
Article
Physics, Multidisciplinary
J. F. M. Sanchez, H. A. Ritacco, M. D. Sanchez
Summary: The effect of sodium hydroxide (NaOH) on the size of palladium (Pd) nanoparticles obtained by the simple polyol route was investigated. The growth of the nanoparticles was found to be strongly influenced by the NaOH : Pd molar ratio. At lower concentrations of NaOH, the nucleation and growth process of the nanoparticles were controlled by the reduction of the Pd ion precursors, while at higher concentrations, the intermediate reduction of Pd-Cl-OH species determined the nanoparticle growth rate resulting in the formation of the smallest final size nanoparticles.
