Application of the two-step model to the diffusion of linear diatomic and triatomic molecules in silicalite

Literature Information

Publication Date 2000-03-08
DOI 10.1039/A907446E
Impact Factor 3.676
Authors

Pierfranco Demontis, Jörg Kärger, Giuseppe B. Suffritti, Antonio Tilocca


View Original

Abstract

Molecular dynamics simulations of the diffusion of diatomic oscillators representing the halogen molecules and of linear flexible triatomic species modelling CO2 and CS2 have been carried out in the zeolite silicalite. The main purpose was to compare the performance of the random walk model to that of its ‘‘two-step’’ extension in representing molecular migration inside such an interconnected 3-D pore network. The two-step model always gives a better estimate of the elements of the diffusion tensor, and also provides some interesting insight into the features of the molecular motion of the studied species. The analysis of the two-step event probabilities is also applied to assess the extent of diffusive memory in each case.

Related Literature

Interaction of Rhodamine 6G molecules with graphene: a combined computational–experimental study

Kan Zhang, Shansheng Yu, Baoming Jv, Weitao Zheng

2016-08-19 Paper

DOI: 10.1039/C6CP03987A

On the wavelength dependence of UV induced thymine photolesions: a synchrotron radiation circular dichroism study

Nykola C. Jones, Steen Brøndsted Nielsen, Søren Vrønning Hoffmann

2016-10-17 Paper

DOI: 10.1039/C6CP05980E

Strong shear-driven large scale formation of hybrid shish-kebab in carbon nanofiber reinforced polyethylene composites during the melt second flow

Xiao-Chao Xia, Wei Yang, Zheng-Ying Liu, Rui-Yan Zhang, Dan-Dan Xie, Ming-Bo Yang

2016-10-06 Paper

DOI: 10.1039/C6CP04901J

Unravelling the fundamentals of thermal and chemical expansion of BaCeO3 from first principles phonon calculations

Andreas Løken, Reidar Haugsrud, Tor S. Bjørheim

2016-10-19 Paper

DOI: 10.1039/C6CP05710A

Defect enabled formation of multilayered funnel from isolated graphene nanoring

Lijie Zhong, Shuqiong Xu, Hongjin Fu, Zhaoxin Lu, Danhui Zhang

2016-10-24 Paper

DOI: 10.1039/C6CP06739E

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

Marc Riera, Andreas W. Götz, Francesco Paesani

2016-08-22 Paper

DOI: 10.1039/C6CP02553F

Identification of the silver state in the framework of Ag-containing zeolite by XRD, FTIR, photoluminescence, 109Ag NMR, EPR, DR UV-vis, TEM and XPS investigations

Nataliia Popovych, Pavlo Kyriienko, Sergiy Soloviev, Yannick Millot, Stanislaw Dzwigaj

2016-10-14 Paper

DOI: 10.1039/C6CP05263K

Specific effects of monovalent counterions on the structural and interfacial properties of dodecyl sulfate monolayers

Daniel T. Allen, Yussif Saaka, Luis Carlos Pardo, M. Jayne Lawrence, Christian D. Lorenz

2016-10-19 Paper

DOI: 10.1039/C6CP05714D

Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2

Petr Jeřábek, Jan Florián

2016-09-12 Paper

DOI: 10.1039/C6CP03692A

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.