Cargando…

Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study

The effects of external electric field (Efield) on chemical reactions were studied with the reactive molecular dynamics (ReaxFF MD) simulations by using the oxidation of toluene as a model system. We observed that Efields may greatly enhance the oxidation rate of toluene. The initial reaction time o...

Descripción completa

Detalles Bibliográficos
Autores principales:	Tan, Shen, Xia, Tao, Shi, Yao, Pfaendtner, Jim, Zhao, Shuangliang, He, Yi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5431755/ https://www.ncbi.nlm.nih.gov/pubmed/28490798 http://dx.doi.org/10.1038/s41598-017-01945-4

Ejemplares similares

Tubulin's response to external electric fields by molecular dynamics simulations
por: Timmons, Joshua J., et al.
Publicado: (2018)

How Oriented External Electric Fields Modulate Reactivity
por: Yu, Song, et al.
Publicado: (2021)

Ab Initio Molecular Dynamics Study of Methanol-Water Mixtures under External Electric Fields
por: Cassone, Giuseppe, et al.
Publicado: (2020)

Toward Predictive Molecular Dynamics Simulations of Asphaltenes in Toluene and Heptane
por: Glova, Artyom D., et al.
Publicado: (2019)

Ablation in Externally Applied Electric and Magnetic Fields
por: Maksimovic, Jovan, et al.
Publicado: (2020)

Structural Effects of Methionine Oxidation on Isolated Subdomains of Human Fibrin D and αC Regions
por: Burney, Patrick R., et al.
Publicado: (2014)

Modulation of the optical transmittance in monolayer graphene oxide by using external electric field
por: Qiao, Zhixing, et al.
Publicado: (2015)

The transport of a charged peptide through carbon nanotubes under an external electric field: a molecular dynamics simulation
por: Li, Wen, et al.
Publicado: (2021)

Phase transitions in nanostructured water confined in carbon nanotubes by external electric and magnetic fields: a molecular dynamics investigation
por: Abbaspour, Mohsen, et al.
Publicado: (2021)

Attention-based generative models for de novo molecular design
por: Dollar, Orion, et al.
Publicado: (2021)

Electrical conductivity of poly(3,4-ethylenedioxythiophene):p-toluene sulfonate films hybridized with reduced graphene oxide
por: Lee, Jun-Taek, et al.
Publicado: (2014)

Effect of Toluene Addition in an Electric Arc on Morphology, Surface Modification, and Oxidation Behavior of Carbon Nanohorns and Their Sedimentation in Water
por: Baskakova, Kseniya I., et al.
Publicado: (2021)

Externally imposed electric field enhances plant root tip regeneration
por: Kral, Nicolas, et al.
Publicado: (2016)

Soybean Hydrophobic Protein Response to External Electric Field: A Molecular Modeling Approach
por: Singh, Ashutosh, et al.
Publicado: (2013)

Preparation of Monolithic LaFeO(3) and Catalytic Oxidation of Toluene
por: Han, Songlin, et al.
Publicado: (2023)

Conductance of porous media depends on external electric fields
por: Savtchenko, Leonid P., et al.
Publicado: (2021)

Enhanced Effect of an External Electric Field on NH(3)BH(3) Dehydrogenation: an AIMD Study for Thermolysis
por: Huang, Yao-Yao, et al.
Publicado: (2022)

Behavior of Molybdenum–Vanadium Mixed Oxides in Selective Oxidation and Disproportionation of Toluene
por: Mitran, Gheorghita, et al.
Publicado: (2019)

Response of the electric field gradient in ion implanted BaTiO$_{3}$ to an external electric field
por: Dietrich, M, et al.
Publicado: (2000)

4-(Dimethylamino)pyridinium 4-toluenesulfonate
por: McAdam, C. John, et al.
Publicado: (2008)

Surface-Mounted Dipolar Molecular Rotors Driven by External Electric Field, As Revealed by Torque Analyses
por: Zhao, Yan-Ling, et al.
Publicado: (2022)

The penetration of a charged peptide across a membrane under an external electric field: a coarse-grained molecular dynamics simulation
por: Wang, Bin, et al.
Publicado: (2018)

Cu and Boron Doped Carbon Nitride for Highly Selective Oxidation of Toluene to Benzaldehyde
por: Han, Hongling, et al.
Publicado: (2015)

Stable Loading of TiO(2) Catalysts on the Surface of Metal Substrate for Enhanced Photocatalytic Toluene Oxidation
por: Xu, Le, et al.
Publicado: (2023)

Toluene oxidation by non-thermal plasma combined with palladium catalysts
por: Magureanu, Monica, et al.
Publicado: (2013)

An overlooked oxidation mechanism of toluene: computational predictions and experimental validations
por: Fu, Zihao, et al.
Publicado: (2023)

Collapse of the Zeeman structure of the hydrogen atom in external electric field
por: Sadovskii, D A, et al.
Publicado: (1995)

Directed Self-Assembly of Polarizable Ellipsoids in an External Electric Field
por: Azari, Arash, et al.
Publicado: (2017)

Effect of External Electric Field Stress on Gliadin Protein Conformation
por: Singh, Ashutosh, et al.
Publicado: (2013)

Green Catalytic Method for Hydrothiolation of Allylamines: An External Electric Field
por: Zhang, Mingxia, et al.
Publicado: (2022)

Reproducibility in the unfolding process of protein induced by an external electric field
por: Sinelnikova, Anna, et al.
Publicado: (2020)

A Reactive Molecular Dynamics Study on Crosslinked Epoxy Resin Decomposition under High Electric Field and Thermal Aging Conditions
por: Sun, Wei-Feng, et al.
Publicado: (2023)

The directions of an external electric field control the catalysis of the hydroboration of C–O unsaturated compounds
por: Zhang, Ming-Xia, et al.
Publicado: (2019)

Ultrathin Tungsten Oxide Nanowires/Reduced Graphene Oxide Composites for Toluene Sensing
por: Hassan, Muhammad, et al.
Publicado: (2017)

On the Electrical Resistance Relaxation of 3D-Anisotropic Carbon-Fiber-Filled Polymer Composites Subjected to External Electric Fields
por: Huang, Pei, et al.
Publicado: (2021)

Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm
por: Djurabekova, Flyura, et al.
Publicado: (2011)

Molecular dynamics simulation dataset of a microtubule ring in electric field
por: Průša, Jiří, et al.
Publicado: (2021)

Replica Exchange Molecular Dynamics of Diphenylalanine Amyloid Peptides in Electric Fields
por: Narayan, Brajesh, et al.
Publicado: (2021)

Molecular Dynamics Study of Cellulose Nanofiber Alignment under an Electric Field
por: Muthoka, Ruth M., et al.
Publicado: (2022)

Translocation of Hydrophobic Polyelectrolytes under Electrical Field: Molecular Dynamics Study
por: Kim, Seowon, et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_r83sdonvfbcfv3jhpm6brpg2da