Article
Chemistry, Physical
Roger Bellido-Peralta, Fabio Leoni, Carles Calero, Giancarlo Franzese
Summary: Efficient separation of water-alcohol mixtures using nanotechnology is investigated in this study. Molecular Dynamics simulations show that specific pore sizes can segregate water and methanol, with water preferred in the center and methanol accumulating near the hydrophobic walls. Altering the pore width also affects the diffusion of each component, with water diffusing faster. The research suggests that a 12.5 angstrom pore size achieves optimal physical separation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Energy & Fuels
Zhenchao Li, Yajun Deng, Shihang Rao, Hailong Lu
Summary: Molecular dynamics simulations were used to investigate the formation and distribution of hydrates in kaolinite slit pores with methane gas bubbles adsorbed on one surface. The results indicate that hydrates nucleate in the solution in pores and then grow into hydrate shells around methane gas bubbles, hindering methane diffusion. Additionally, the adsorption of methane on siloxane surfaces promotes its dissolution, benefiting hydrate formation. However, in siloxane-siloxane pores, the strong adsorption of siloxane surface forms layer-like bubbles with low methane concentration, inhibiting hydrate formation.
Article
Biochemistry & Molecular Biology
Roger Bellido-Peralta, Fabio Leoni, Carles Calero, Giancarlo Franzese
Summary: This study explores the effects of graphene pore size on the pressure, density, and composition of water-methanol mixtures using Molecular Dynamics simulations. It is found that tuning the pore size can change the mixture's pressure, density, and composition in bulk, which can help optimize the filtration applications of graphene pores.
Review
Chemistry, Multidisciplinary
Daniel Munoz-Santiburcio, Dominik Marx
Summary: This Focus Review discusses recent insights into wet chemistry under extreme molecular confinement conditions, focusing on the effects of nanoconfinement on hydrogen bonding, ion diffusion, and charge defect migration in water. Special attention is paid to the localized dielectric properties and their potential impact on chemical reactions within highly confined water films.
Article
Polymer Science
R. Bharath Venkatesh, Daeyeon Lee
Summary: The dynamics of confined polymers are influenced by factors such as entanglement, interfacial friction, and environmental conditions. This study investigates the motion of polydimethylsiloxane in silica nanoparticle packings and reveals the interplay of confinement, interfacial friction, and humidity on polymer dynamics.
Article
Chemistry, Physical
Hasini S. Senanayake, Jeffery A. Greathouse, Anastasia G. Ilgen, Ward H. Thompson
Summary: Water in nano-scale confining environments plays a crucial role in various biological, material, and geological systems, leading to significant changes in its structure and dynamics. Vibrational spectroscopy has emerged as a powerful tool for studying these alterations, with a focus on understanding the connection between spectroscopic features and molecular-level details. Molecular dynamics simulations were used in this study to investigate the linear infrared and Raman spectra of isotopically dilute HOD in D2O confined in hydroxylated amorphous silica slit pores. The confinement effect primarily results in a blueshift in the frequency of OH groups donating a hydrogen bond to the silica surface, showcasing the weaker hydrogen-bond accepting properties of silica oxygens compared to water molecules.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
A. Patrykiejew
Summary: This study investigates the behavior of symmetric binary mixtures confined between attractive planes using Monte Carlo simulation methods in the grand canonical ensemble. The effects of high negative geometric and energetic non-additivity on the phase behavior of mixtures in nanoscopic slit-like pores have been elucidated. It has been shown that the confinement considerably influences the phase behavior, with phase separation being suppressed in narrow pores and qualitatively the same as in bulk systems in wide pores.
JOURNAL OF MOLECULAR LIQUIDS
(2024)
Article
Thermodynamics
Junqing Chen, Fujie Jiang, Qi Cong, Xiongqi Pang, Kuiyou Ma, Kanyuan Shi, Bo Pang, Dongxia Chen, Hong Pang, Xiaobin Yang, Yuying Wang, Bingyao Li
Summary: With the development of shale gas exploration technology, shale gas has become the primary energy source, and understanding the adsorption of gas in organic-inorganic slit pores is crucial for evaluating shale reservoirs and improving shale gas recovery. This study used molecular simulations to investigate the adsorption behavior of methane in organic-inorganic slit pores in Songliao Basin shale. The results showed that methane is more strongly adsorbed on graphene surfaces than on kaolinite surfaces, and the adsorption capacity is affected by temperature, pressure, and pore size. The findings contribute to accurate evaluation of shale reservoir gas content and enhancement of shale gas recovery.
Article
Nanoscience & Nanotechnology
Li-Bo Huang, Fumihiko Mamiya, Marc Baaden, Eiji Yashima, Mihail Barboiu
Summary: By self-assembly, we have successfully constructed a self-assembled peptide-bound Ni2+ metallomacrocycle 1, which achieves high selective single-channel water permeability. Compared to aquaporins, compound 1 has lower single-channel permeability and negligible ion transport. Molecular simulations reveal the formation of spongelike aggregates, generating transient cluster water pathways through the bilayer. Overall, adaptive metallosupramolecular self-assembly is an efficient and simple way to construct selective channel superstructures.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Energy & Fuels
Jie Zou, Chunyan Fan, Xiu Liu, Lei Wang
Summary: In this study, we conducted grand canonical Monte Carlo simulations to investigate the adsorption of methane in deformable ink-bottle pores with varying sizes. Our simulations provide insights into the width change of the wide and narrow sections in the ink-bottle pores during adsorption, as well as the solvation pressure exerted by the adsorbates on the pore walls. We found that the deformation of the neck or cavity is not solely determined by the solvation pressure directly exerted on it, but also influenced by a bonded effect between the two sections of the ink-bottle pores.
Article
Electrochemistry
Ruben J. J. Tomlin, Tribeni Roy, Toby L. L. Kirk, Monica Marinescu, Dirk Gillespie
Summary: In this study, the dynamics of ionic liquids in a thin slit pore geometry are investigated. A simplified model is derived to compare different ionic liquids and electrode pore sizes at low numerical cost. The inclusion of electrostatic effects beyond mean-field is found to qualitatively change the relationship between characteristic response time and pore width.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2022)
Article
Thermodynamics
Zhengcai Zhang, Peter G. Kusalik, Changling Liu, Nengyou Wu
Summary: In this study, molecular simulations were used to investigate the formation of methane hydrates in surface-modified silica pores, and the impact of pore surface characteristics was emphasized. The results showed that methane hydrate formation had no preference towards hydrophobic or hydrophilic pore surfaces. It was also found that pre-filling the pores with methane could accelerate hydrate formation. This study enhances understanding of the hydrate formation process in pores and has implications for the design of gas hydrate promoters or inhibitors.
Article
Physics, Fluids & Plasmas
Lauren E. Altman, David G. Grier
Summary: This study investigates the diffusion and sedimentation of colloidal particles between parallel horizontal walls using holographic particle tracking. The results provide insights into the particles' mobility perpendicular to the walls and their composition.
Article
Physics, Multidisciplinary
Peter Gurin, Gerardo Odriozola, Szabolcs Varga
Summary: The effect of out-of-plane positional freedom on the stability of two-dimensional nematic order of hard non-spherical particles was examined using the second virial density-functional theory. It was found that more particles are needed for the formation of 2D nematics with increasing H when the particles are hard ellipsoids, while the opposite tendency is observed in the case of hard cylinders. This paradox can be explained by projecting the three-dimensional system into a 2D mixture of particles with position-dependent aspect ratios and molecular areas.
NEW JOURNAL OF PHYSICS
(2021)
Article
Energy & Fuels
Jingyue Sun, Zherui Chen, Xi Wang, Yue Zhang, Yan Qin, Cong Chen, Weizhong Li, Wenning Zhou
Summary: Studying the initial period of CO2-CH4 displacement behavior is crucial for understanding CO2-enhanced shale gas recovery technology. A CO2-CH4 displacement model was developed based on a heterogeneous surface pore, and molecular dynamics simulations were conducted to investigate the effects of depressurization exploitation and injection pressure on displacement behavior. The study found that the displacement process starts with CH4 reverse flow, followed by the injection pressure action stage and positive displacement stage. The extent of CH4 reverse flow significantly affects the system development process and final displacement efficiency. It is important to decrease reservoir pressure during depressurization exploitation and consider displacement efficiency, reservoir safety, and economic cost when selecting CO2 injection pressure. Furthermore, CO2 occupies adsorption sites near graphene faster, while CH4 desorption is faster near montmorillonite (MMT), emphasizing the importance of considering the characteristics of different materials in the displacement process.
Article
Chemistry, Multidisciplinary
Daniel Munoz-Santiburcio, Dominik Marx
Article
Chemistry, Multidisciplinary
Daniel Munoz-Santiburcio, Matteo Farnesi Camellone, Dominik Marx
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2018)
Article
Chemistry, Physical
Sergi Ruiz-Barragan, Daniel Munoz-Santiburcio, Dominik Marx
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2019)
Article
Chemistry, Multidisciplinary
Niklas Siemer, Alexander Luken, Michal Zalibera, Johannes Frenzel, Daniel Munoz-Santiburcio, Anton Savitsky, Wolfgang Lubitz, Martin Muhler, Dominik Marx, Jennifer Strunk
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Biochemistry & Molecular Biology
Alfonso Hernandez-Laguna, Carlos Perez del Valle, Noemi Hernandez-Haro, Joaquin Ortega-Castro, Daniel Munoz-Santiburcio, Isaac Vidal, Antonio Sanchez-Navas, Elizabeth Escamilla-Roa, Claro Ignacio Sainz-Diaz
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Chemistry, Physical
Bin Gu, Brian Cunningham, Daniel Munoz Santiburcio, Fabiana Da Pieve, Emilio Artacho, Jorge Kohanoff
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Niklas Siemer, Daniel Munoz-Santiburcio, Dominik Marx
Review
Chemistry, Multidisciplinary
Daniel Munoz-Santiburcio, Dominik Marx
Summary: This Focus Review discusses recent insights into wet chemistry under extreme molecular confinement conditions, focusing on the effects of nanoconfinement on hydrogen bonding, ion diffusion, and charge defect migration in water. Special attention is paid to the localized dielectric properties and their potential impact on chemical reactions within highly confined water films.
Article
Chemistry, Physical
Ana Borrego-Sanchez, Daniel Munoz-Santiburcio, Cesar Viseras, Alfonso Hernandez-Laguna, C. Ignacio Sainz-Diaz
Summary: Melatonin can be adsorbed and released on montmorillonite clay through topical application, improving its therapeutic effects. The theoretical simulations are consistent with the experimental data.
APPLIED CLAY SCIENCE
(2022)
Article
Chemistry, Physical
Bin Gu, Daniel Munoz-Santiburcio, Fabrizio Cleri, Emilio Artacho, Jorge Kohanoff, Fabiana Da Pieve
Summary: The electronic stopping power (Se) of water vapor, hydrogen, and oxygen gases for protons was calculated using real-time time-dependent density functional theory. The results were compared to experimental and SRIM data, and the applicability of the Bragg's Additivity Rule was validated. The contributions of hydrogen and oxygen atoms to the electronic stopping power were also analyzed, revealing slight differences due to the neglected bond contributions in SRIM.
RADIATION PHYSICS AND CHEMISTRY
(2022)
Article
Chemistry, Physical
Daniel Munoz-Santiburcio
Summary: Despite the simplicity of its molecular formula, accurately describing water is a challenging task. This study presents extensive results of ab initio molecular dynamics simulations to estimate the diffusion coefficients and other properties of water. The combination of optimized methods and simulation parameters provides accurate estimations of diffusion coefficients and a precise description of neutral water's properties.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Johannes L. Teunissen, Thomas Jarrin, Nicolas Richard, Natalia E. Koval, Daniel Munoz Santiburcio, Jorge Kohanoff, Emilio Artacho, Fabrizio Cleri, Fabiana Da Pieve
Summary: Understanding the generation and evolution of defects induced by ion irradiation is vital for estimating the degradation of material properties. This study investigates collision cascades in GaAs and demonstrates the significant impact of electronic stopping on the number of defects. The results also contribute to discussions on estimating material degradation using nonionizing energy loss models.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Physics, Multidisciplinary
Natalia E. Koval, Fabiana Da Pieve, Bin Gu, Daniel Munoz-Santiburcio, Jorge Kohanoff, Emilio Artacho
Summary: We conducted real-time time-dependent density-functional-theory calculations on the electronic stopping power of negative and positive projectiles moving through liquid water, including electrons, protons, antiprotons, and muons. Our results, after accounting for finite mass effects, show significant differences compared to previously known semiempirical calculations using the dielectric response formalism. We found discrepancies between the linear and nonlinear stopping power, both in terms of the maximum value and the position of the Bragg peak. Our findings highlight the importance of accounting for nonlinearity in electronic processes, particularly for electron projectiles modeled as classical point charges, and confirm the expected substantial influence of the quantum nature of electron projectiles on stopping power around and below the Bragg peak.
PHYSICAL REVIEW RESEARCH
(2023)
Article
Chemistry, Physical
Sergi Ruiz-Barragan, Daniel Munoz-Santiburcio, Saskia Koerning, Dominik Marx
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Computer Science, Interdisciplinary Applications
Daniel Munoz-Santiburcio, Alfonso Hernandez-Laguna
COMPUTER PHYSICS COMMUNICATIONS
(2017)
