Article
Chemistry, Physical
Nestor M. de los Santos-Lopez, Gabriel Perez-Angel, Jose M. Mendez-Alcaraz, Ramon Castaneda-Priego
Summary: The article systematically studies the depletion interactions between colloidal particles, focusing on how the composition of depletants drives the competition between attraction and repulsion. Results are obtained through theoretical analysis and computer simulations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Swati Mehta, Jitendra Bahadur, Debasis Sen, Vinod K. Aswal, Joachim Kohlbrecher
Summary: Polymer-mediated interactions are crucial for the stability of colloids and have been extensively studied. This study investigates the stability behavior of charged silica colloids in the presence of charged polyelectrolyte. The results reveal intriguing non-monotonic stability behavior, which is influenced by various factors such as concentration and type of polyelectrolyte.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Horacio Serna, Ariel G. Meyra, Eva G. Noya, Wojciech T. Gozdz
Summary: Systems with short-range attraction and long-range repulsion can form ordered microphases under bulk and confinement conditions. In this study, a model colloidal system with competing interactions under confinement in narrow spherical shells was investigated using Grand Canonical Monte Carlo (GCMC) simulations. Three parent ordered structures were observed, consisting of toroidal clusters and two spherical clusters (Type I), toroidal clusters and one spherical cluster (Type II), and toroidal clusters alone (Type III). These structures can often coexist with related structures derived from them by a simple transformation. A general method to characterize and predict the structures obtained under confinement in spherical shells was proposed. The deformation of spherical shells into ellipsoidal ones affects the system's structure, favoring helical structures with prolate ellipsoids and toroidal structures with oblate ellipsoids.
Article
Agronomy
Sang Hyeop Park, Jinsung An, Agamemnon Koutsospyros, Deok Hyun Moon
Summary: Soil washing is an effective method for removing heavy metal contaminants from soil using acidic washing agents, but it can lead to soil acidification and clay structure destruction. To address this issue, a new variant using high-pressure water without chemical solvents has been proposed. However, the fine soil generated from this method still contains high levels of heavy metals and requires proper treatment.
Article
Chemistry, Multidisciplinary
Paul Dalhaimer, Brice Florey, Sami Isaac
Summary: Serum proteins form a protein corona around injected nanoparticles (NPs), with apolipoproteins being prominent components. Apolipoproteins may control NP distribution based on their affinity for NPs. It is important to understand the kinetics of apolipoprotein-NP affinity and how it affects NP biodistribution.
Article
Chemistry, Multidisciplinary
Han Am Son, Taehun Lee
Summary: This study investigates the size-dependent interactions of silica nanoparticles with oil in sandstone, revealing that smaller nanoparticles decrease interfacial tension and improve oil recovery. Moreover, the adsorption of nanoparticles and the formation of wedge films between oil and rock affect oil recovery rates. Additionally, the type and size of nanoparticles influence both interfacial tension at the oil-water interface and rock surface wettability, ultimately impacting oil recovery efficiency.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Simin Li, Xiaodan Yan, Jiaqi Tang, Dongxu Cao, Xueli Sun, Guolong Tian, Xiongkai Tang, Huifang Guo, Qingyuan Wu, Jing Sun, Jinlu He, Hui Shen
Summary: This article investigates the importance of copper nanostructures in CO2 electrocatalytic reduction (CO2ER) reactions and demonstrates the efficiency of hybrid ligands in controlling the geometrical arrangements, electronic structures, and catalytic performance of copper nanoclusters through comprehensive characterization of a 26-nuclei copper nanocluster.
CHEMISTRY OF MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Marek Litniewski, Alina Ciach
Summary: The study using molecular dynamics simulations reveals that a binary mixture of oppositely charged particles with short-range attraction and repulsion near a substrate forms alternating layers or bilayers. The number, orientation, and structure of these layers can vary with different substrates and gas densities. The thickness of the adsorbed film can be significant for strong attraction, and an equal amount of particles from both components are adsorbed in all cases due to long-range attraction.
Article
Physics, Fluids & Plasmas
Milan Zukovic, Georgii Kalagov
Summary: We investigate the impact of competing pairwise higher-order interactions (HOI) on the critical behavior of the XY model. Our findings reveal that the critical properties of this generalized model can deviate significantly from the standard XY model, depending on whether the number of HOI terms is odd or even. Odd numbers of HOI terms lead to two consecutive phase transitions, while even numbers of HOI terms only result in two phase transitions under certain conditions.
Article
Nanoscience & Nanotechnology
W. Al Zoubi, N. Nashrah, R. A. K. Putri, A. W. Allaf, B. Assfour, Y. G. Ko
Summary: In this study, a novel synthesis strategy was reported to achieve low-temperature plasma-induced strong metal-support interactions (SMSIs) on a MgO-supported MAg (M = Cu, Fe, or Ni) system using an electric field at a localized interface. The resulting MAg@MgO catalysts, consisting of uniformly distributed intermetallic nanoparticles and a unique porous support, exhibited high activity and excellent reusability.
MATERIALS TODAY NANO
(2022)
Article
Polymer Science
Pierluigi Stipa, Stefania Marano, Roberta Galeazzi, Cristina Minnelli, Giovanna Mobbili, Emiliano Laudadio
Summary: Biodegradable polymeric nanoparticles are promising non-toxic vehicles for drug delivery, but lack of regulatory guidance in assessment and characterization delays their clinical success. Understanding drug-polymer interactions is crucial for optimizing drug delivery systems.
EUROPEAN POLYMER JOURNAL
(2021)
Article
Chemistry, Physical
Oksana Patsahan, Marek Litniewski, Alina Ciach
Summary: The study investigates the interaction between particles in a binary mixture under spherically-symmetrical potentials, leading to microsegregation. Both theory and MD simulations demonstrate coexistence of different phases with varying densities and degrees of order, with the phase diagram showing significant differences from mean-field predictions. The ordered phases exhibit crystalline structures in the solid form, while lacking in the liquid crystals, with a prolate shape noted in monocrystals that deviates from a spherical shape with increasing periodic order.
Article
Physics, Multidisciplinary
Nestor E. Valadez-Perez, Yun Liu, Ramon Castaneda-Priego
Summary: The reversible aggregation of purely short-ranged attractive colloidal particles results in the formation of clusters with a fractal dimension dependent on the second virial coefficient. Introducing a long-ranged repulsion to the potential changes the way particles aggregate and influences the dynamical and rheological properties of colloidal dispersions. Understanding the impact of long-ranged repulsive potential on aggregation mechanisms is crucial for various physical, chemical, and biological systems, including concentrated protein solutions.
FRONTIERS IN PHYSICS
(2021)
Article
Physics, Multidisciplinary
Javier Hermosa-Munoz, Aurelio Hierro-Rodriguez, Andrea Sorrentino, Jose Martin, Luis M. Alvarez-Prado, Stefan Rehbein, Eva Pereiro, Carlos Quiros, Maria Velez, Salvador Ferrer
Summary: In this study, the vector magnetic configuration of a ferrimagnetic trilayer (Gd12Co88/Nd17Co83/Gd24Co76) was determined solely from experimental data using soft X-ray magnetic tomography technique. Various magnetic features and the effect of the exchange spring were observed. The study also revealed the influence of composition and anisotropy on the exchange spring strength.
COMMUNICATIONS PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Natalia Chepiga
Summary: We explore critical properties of a chain of interacting Majorana fermions and find that it exhibits a rich phase diagram with various quantum phase transitions. The most surprising result is the emergence of the commensurate line, where the floating phases collapse into direct transition.
Article
Multidisciplinary Sciences
P. J. M. Swinkels, S. G. Stuij, Z. Gong, H. Jonas, N. Ruffino, B. van der Linden, P. G. Bolhuis, S. Sacanna, S. Woutersen, P. Schall
Summary: The study of colloidal alkane opens up new avenues for simulating molecular dynamics and investigating molecular transformations and reactions in real time, shedding light on the important interplay of molecular conformations and reactions. Additionally, anisotropically functionalized colloids are shown to serve as meso-atoms for self-assembly of new materials.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
V. Bianco, M. M. Conde, C. P. Lamas, E. G. Noya, E. Sanz
Summary: NaCl aqueous solutions play an important role in various fields and the crystallization process is of great significance. Through molecular simulations, we successfully predicted the coexistence of solutions and ice, and discovered that the ion-ion interactions are too strong in the model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ignacio Sanchez-Burgos, Andres R. Tejedor, Carlos Vega, Maria M. Conde, Eduardo Sanz, Jorge Ramirez, J. O. R. G. E. R. Espinosa
Summary: This work investigates the nucleation rates of water under various supercooling conditions using computer simulations. The study compares two different water models and finds that the TIP4P/ICE model provides more accurate predictions of nucleation rates compared to the mW model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
H. J. Jonas, P. Schall, P. G. Bolhuis
Summary: Colloidal patchy particles with divalent attractive interaction can self-assemble into linear polymer chains. The study introduces an extended thermodynamic perturbation theory to explain the anomalously high monomer concentration observed in experiments. The theory is validated through simulations and applied to an experimental case of synthetic colloidal patchy particles.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Adiran Garaizar, Tim Higginbotham, Ignacio Sanchez-Burgos, Andres R. Tejedor, Eduardo Sanz, Jorge R. Espinosa
Summary: Colloidal patchy particles with high-symmetry bonding were computationally studied, and the crystallization behavior was investigated. The competition of ordered phases and the nucleation mechanisms were found to be influenced by pressure and the structure of crystalline embryos.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Joanna Grabowska, Samuel Blazquez, Eduardo Sanz, Ivan M. Zeron, Jesus Algaba, Jose Manuel Miguez, Felipe J. Blas, Carlos Vega
Summary: This paper determined the solubility of methane in water along a 400 bar isobar, showing how it changes with temperature and the impact of curvature on solubility. The role of methane concentration in the formation of hydrate was revealed, indicating its importance in understanding the kinetics of hydrate formation.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
A. Arjun, Peter G. Bolhuis
Summary: Methane hydrates are formed through nucleation and growth from a supersaturated aqueous solution of methane, and molecular simulation using various force fields has provided valuable insights into this process. In this study, transition path sampling (TPS) simulations were performed to investigate the formation of methane hydrates under different conditions. The results revealed that amorphous structures are formed at temperatures below 260 K, while crystalline sI structures are formed at higher temperatures. The influence of the gas reservoir on supersaturation was also analyzed, and the findings contribute to a better understanding of the hydrate formation process.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Sander Roet, Ferry Hooft, Peter G. Bolhuis, David W. H. Swenson, Jocelyne Vreede
Summary: In this study, multiple state transition path sampling simulations were used to investigate the dynamic behavior of a protein that is notoriously difficult to characterize in its active state. Results showed that a mutant form of the protein, Q61L, had restricted access to a more flexible state, shifting the equilibrium towards more rigid states. This methodology enables a detailed characterization of protein flexibility on time scales not accessible with brute-force molecular dynamics simulations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Cintia P. Lamas, Carlos Vega, Eva G. Noya, Eduardo Sanz
Summary: The formation of vapor bubbles in a metastable liquid, known as cavitation, has attracted much attention due to its practical implications. Different experimental strategies and theoretical analyses have been employed to measure and predict the cavitation line of liquid water. In this study, molecular simulations were used to fill the gap in understanding the cavitation rate dependence on pressure and temperature. The results revealed a comprehensive view of the water cavitation phenomenon and provided an efficient strategy for further investigation.
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
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
S. Blazquez, M. M. Conde, C. Vega, E. Sanz
Summary: CO2 and CH4 hydrates are important both energetically and environmentally. Molecular dynamics simulations reveal that the growth rate of these hydrates is affected by the incorporation of guest molecules, with CO2 hydrate growing faster due to higher solubility. Additionally, higher temperatures require more molecular motion for solid growth. Our calculations show good agreement with experiments of hydrate growth along the guest-solution interface, but further work is needed to reconcile different experimental results.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Ignacio Sanchez-Burgos, Eduardo Sanz, Carlos Vega, Jorge R. Espinosa
Summary: The computational characterization of polymorphic nucleation competition between face-centered cubic (fcc) and hexagonal-close packed (hcp) hard-sphere crystal phases was conducted, revealing that the hcp phase may have a slightly higher interfacial free energy than the fcc phase, leading to a decreased propensity to nucleate from the liquid. The abundance of each polymorph in grown crystals from different types of nuclei and the maintenance of polymorphic structure in post-critical crystals were also analyzed, providing insights into the intricate puzzle of colloidal hard-sphere crystallization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
