Monte Carlo simulations of nanoconfined n-decane films
Literature Information
Grand canonical ensemble Monte Carlo simulations of thin films of fluid n-decane confined between two plane-parallel, structureless walls were performed using the configurational bias method. The results indicate that special attention has to be paid to the way in which configuration space is sampled. A key quantity in the study is the solvation pressure p(sz), which is a damped oscillatory function of wall separation sz. The intensity of these oscillations is a consequence of both the formation of discrete molecular layers in the fluid parallel with the walls and the presence of isolated n-decane chains interconnecting neighboring layers, in that one end of the chain belongs to one layer and the other end to its neighbor. By means of Derjaguin's approximation, the solvation force from p(sz), which is frequently measured in experiments employing the surface forces apparatus, was calculated. The solvation force exhibits damped oscillations superimposed on a repulsive component, an effect which is ascribed to the presence of chains interconnecting neighboring fluid layers.
Related Literature
Characterization and reactivity of oxygen-centred radicals over transition metal oxideclusters
Sheng-Gui He, Xun-Lei Ding
DOI: 10.1039/C0CP01171A
Geometric and electronic effects on hydrogenation of cinnamaldehyde over unsupported Pt-based nanocrystals
William O. Oduro, Nick Cailuo, Kai Man K. Yu, Hongwei Yang, Shik Chi Tsang
DOI: 10.1039/C0CP01832E
Photoionization-induced large-amplitude pendular motion in phenol+–Kr
Mitsuhiko Miyazaki, Akihiro Takeda, Shun-ichi Ishiuchi, Makoto Sakai, Otto Dopfer, Masaaki Fujii
DOI: 10.1039/C0CP01961E
Accounting for electronic polarization in non-polarizable force fields
Igor Leontyev, Alexei Stuchebrukhov
DOI: 10.1039/C0CP01971B
Stepwise vs. concerted pathways in scandium ion-coupled electron transfer from superoxide ion to p-benzoquinone derivatives
Tomonori Kawashima, Kei Ohkubo
DOI: 10.1039/C0CP00916D
Ammonia IRMS-TPD measurements on Brønsted acidity of proton-formed SAPO-34
Katsuki Suzuki, Takuma Nishio, Naonobu Katada, German Sastre, Miki Niwa
DOI: 10.1039/C0CP00961J
Ultra-slow water diffusion in aqueous sucrose glasses
Vacharaporn Soonsin, Bei P. Luo, Ulrich K. Krieger, Claudia Marcolli, Thomas Peter, Thomas Koop
DOI: 10.1039/C0CP01273D
The impact of protonation and deprotonation of 3-methyl-2′-deoxyadenosine on N-glycosidic bond cleavage
Ali Ebrahimi, Mostafa Habibi-Khorassani, Sophia Bazzi
DOI: 10.1039/C0CP01279C
Ion conducting particle networks in liquids: modeling of network percolation and stability
Anna Jarosik, Uwe Traub, Joachim Maier, Armin Bunde
DOI: 10.1039/C0CP01870H
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
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.














