Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes
Literature Information
Christopher D. Daub, Natalie M. Cann, D. Bratko, Alenka Luzar
We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models. Different pressures, electrolyte concentrations and pore sizes are examined. Our results indicate a flow that deviates considerably from the predictions of Poiseuille fluid mechanics. Due to preferential adsorption of the different ionic species by surface SiO− or SiOH groups, we find that a significant electric current is generated, but with opposite polarities using polarizable vs. fixed charge models for water and ions, emphasizing the need for careful parameterization in such complex systems. We also examine the influence of partial deprotonation of the silica surface, and we find that much more current is generated in a dehydrogenated nanopore, even though the overall efficiency remains low. These findings indicate that different methods of nanopore preparation, which can produce a range of surface properties, should be examined more closely in the related experimental methods to generate electrokinetic current.
Related Literature
Correction: Thermo-orientation in fluids of arbitrarily shaped particles
Andrea Gardin, Alberta Ferrarini
DOI: 10.1039/D0CP90053B
Ectoine interaction with DNA: influence on ultraviolet radiation damage
Glen J. Smales, Tihomir Solomun, Heinz Sturm
DOI: 10.1039/D0CP00092B
Probing molecular interactions of PEGylated chitosan in aqueous solutions using a surface force apparatus
Li Xiang, Lu Gong, Jiawen Zhang, Ling Zhang, Wenjihao Hu, Wenda Wang, Qingye Lu, Hongbo Zeng
DOI: 10.1039/C9CP03189H
Interaction of positronium with dissolved oxygen in liquids‡
P. S. Stepanov, F. A. Selim, A. V. Bokov, O. V. Ilyukhina, G. Duplâtre
DOI: 10.1039/C9CP06105C
MARTINI-based simulation method for step-growth polymerization and its analysis by size exclusion characterization: a case study of cross-linked polyurethane
Hassan Ghermezcheshme, Hesam Makki, Mohsen Mohseni, Morteza Ebrahimi, Gijsbertus de With
DOI: 10.1039/C9CP03407B
Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss
Debkumar Rana, Patrice Donfack, Vladislav Jovanov, Veit Wagner, Arnulf Materny
DOI: 10.1039/C9CP03736E
Band alignment control in a blue phosphorus/C2N van der Waals heterojunction using an electric field
Zhihui Zhang, Zifeng Xie, Jian Liu, Ye Tian, Yan Zhang, Xing Wei, Tingting Guo, Lei Ni, Jibin Fan, Yijun Weng, Zhengdi Zha, Li Duan
DOI: 10.1039/C9CP06696A
Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces
Drew F. Parsons, Friedrich Anton Burger, Priyadarshini Thiyam, I. Brevik, Clas Persson
DOI: 10.1039/C9CP03165K
Identification of oxygen diffusion mechanisms in Nd1−xAExBaInO4−x/2 (AE = Ca, Sr, Ba) compounds through molecular dynamics
Chenyi Li, Hichem Dammak, Guilhem Dezanneau
DOI: 10.1039/C9CP03048D
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














