Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces
Literature Information
Ketzasmin A. Terrón-Mejía, Roberto López-Rendón, Armando Gama Goicochea
The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls. We calculate structural and thermodynamic properties such as the density, temperature and pressure profiles, as well as the interfacial tension profiles for each case and find that a structural order–disorder phase transition occurs as the degree of surface roughness increases. However, the magnitude of the interfacial tension is insensitive to the structuring of the surfaces and depends solely on the magnitude of the solid–fluid interaction. These results are important for modern nanotechnology applications, such as in the enhanced recovery of oil, and in the design of porous materials with specifically tailored properties.
Related Literature
Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model
Xue-fang Yu, Shohei Yamazaki, Tetsuya Taketsugu
DOI: 10.1039/C7CP04942K
Shaping nanofiltration channels in a carbonaceous membrane via controlling the pyrolysis atmosphere
Zheng Xing, Yeap Hung Ng, Siok-Wei Tay, Rachel Pek Har Oon, Liang Hong
DOI: 10.1039/C7CP03973E
How does graphene grow on complex 3D morphologies?
H. T. Chin, C. H. Shih, C. C. Ting, J. N. Aoh, M. Hofmann
DOI: 10.1039/C7CP03207B
Ultrasonication-enhanced gelation properties of a versatile amphiphilic formamidine-based gelator exhibiting both organogelation and hydrogelation abilities
Jürgen Bachl, Diego Sampedro, Judith Mayr
DOI: 10.1039/C7CP03529B
Hysteresis and bonding reconstruction in the pressure-induced B3–B1 phase transition of 3C-SiC
Miguel A. Salvadó, R. Franco, Pilar Pertierra, T. Ouahrani, J. M. Recio
DOI: 10.1039/C7CP03732E
Enzymatic activity inside a DNA/peptide complex
Wei Pan, Hao Wen, Dehai Liang
DOI: 10.1039/C7CP04066K
Evidence for coherent mixing of excited and charge-transfer states in the major plant light-harvesting antenna, LHCII
Charusheela Ramanan, Marco Ferretti, Henny van Roon, Vladimir I. Novoderezhkin, Rienk van Grondelle
DOI: 10.1039/C7CP03038J
A first principles study of p-type defects in LaCrO3
Nasrin Sarmadian, Erik C. Neyts, Bart Partoens
DOI: 10.1039/C7CP03575F
Photoexcitation dynamics of p-nitroaniline and N,N-dimethyl-p-nitroaniline in 1-alkyl-3-methylimidazolium-cation based ionic liquids with different alkyl-chain lengths
Y. Kimura, S. Ibaraki, R. Hirano, Y. Sugita, Y. Yasaka, M. Ueno
DOI: 10.1039/C7CP03610H
New insights into water photooxidation on reductively pretreated hematite photoanodes
Dejan Cibrev, Massimo Tallarida, Chittaranjan Das, Teresa Lana-Villarreal, Dieter Schmeisser, Roberto Gómez
DOI: 10.1039/C7CP03958A
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.














