A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
A reactive force field molecular dynamics study on the inception mechanism of titanium tetraisopropoxide (TTIP) conversion to titanium clusters
Authors
Keywords
ReaxFF, Reactive molecular dynamics simulation, TTIP, Titanium dioxide nanoparticles, Inception mechanism
Journal
CHEMICAL ENGINEERING SCIENCE
Volume 252, Issue -, Pages 117496
Publisher
Elsevier BV
Online
2022-02-10
DOI
10.1016/j.ces.2022.117496
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Polarity reversal of resistance response to trace H2 gas in the air between asymmetrically shaped electrodes on rutile-TiO2 single crystal
- (2022) T. T. Suzuki et al. JOURNAL OF APPLIED PHYSICS
- Ionic liquid/TiO2 nanoparticles doped with non-expensive metals: new active catalyst for phenol photodegradation
- (2022) Daiane Kessler Fischer et al. RSC Advances
- Efficient Removal of Cr(VI) by TiO2 Based Micro-Nano Reactor via the Synergy of Adsorption and Photocatalysis
- (2022) Yu Song et al. Nanomaterials
- Wafer-Scale Lateral Self-Assembly of Mosaic Ti3C2Tx MXene Monolayer Films
- (2021) Mehrnaz Mojtabavi et al. ACS Nano
- Synthesis of Metal Oxide Nanoparticles in Flame Sprays: Review on Process Technology, Modeling, and Diagnostics
- (2021) Florian Meierhofer et al. ENERGY & FUELS
- A perspective on gas-phase synthesis of nanomaterials: Process design, impact and outlook
- (2021) Georgios A. Kelesidis et al. CHEMICAL ENGINEERING JOURNAL
- Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study
- (2021) Zhongze Bai et al. ENERGY
- Thermophysical Properties of Mixtures of Titanium(IV) Isopropoxide (TTIP) and p-Xylene
- (2020) Alexander Keller et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Kinetics for the hydrolysis of Ti(OC3H7)4: A molecular dynamics simulation study
- (2020) Jili Wei et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Flame synthesis of carbon metal-oxide nanocomposites in a counterflow burner
- (2020) Yihua Ren et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- A molecular dynamics study on oxidation of aluminum hydride (AlH3)/hydroxyl-terminated polybutadiene (HTPB) solid fuel
- (2020) Muye Feng et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Structure and Dynamics of Aqueous Electrolytes Confined in 2D-TiO2/Ti3C2T2 MXene Heterostructures
- (2020) Karthik Ganeshan et al. ACS Applied Materials & Interfaces
- Amorphous-to-Crystalline Transition during Sintering of Nascent TiO2 Nanoparticles in Gas-Phase Synthesis: A Molecular Dynamics Study
- (2020) Yihua Ren et al. Journal of Physical Chemistry C
- Molecular simulation of high-velocity deposition of titanium dioxide nanoparticles on titanium
- (2020) Hesamodin Jami et al. APPLIED SURFACE SCIENCE
- Understanding the anatase-rutile stability in flame-made TiO2
- (2020) Manoel Y. Manuputty et al. COMBUSTION AND FLAME
- A two-step simulation methodology for modelling stagnation flame synthesised aggregate nanoparticles
- (2019) Casper S. Lindberg et al. COMBUSTION AND FLAME
- Effects of temperature-time history on the flame synthesis of nanoparticles in a swirl-stabilized tubular burner with two feeding modes
- (2019) Jili Wei et al. JOURNAL OF AEROSOL SCIENCE
- A detailed particle model for polydisperse aggregate particles
- (2019) Casper S. Lindberg et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Unravelling ultrafast deformation mechanisms in surface deposition of titanium nanoparticles
- (2019) Hesamodin Jami et al. APPLIED SURFACE SCIENCE
- Fundamental Study on Mechanisms of Thermal Decomposition and Oxidation of Aluminum Hydride
- (2019) Muye Feng et al. Journal of Physical Chemistry C
- Designing efficient TiO2-based photoelectrocatalysis systems for chemical engineering and sensing
- (2019) Yazhou Wang et al. CHEMICAL ENGINEERING JOURNAL
- Numerical simulation and parametric sensitivity study of titanium dioxide particles synthesised in a stagnation flame
- (2019) Casper S. Lindberg et al. JOURNAL OF AEROSOL SCIENCE
- Ultrafast thermomechanical effects in aerosol deposition of hydroxyapatite nanoparticles on a titanium substrate
- (2019) Hesamodin Jami et al. SURFACE & COATINGS TECHNOLOGY
- Decomposition Pathways of Titanium Isopropoxide Ti(OiPr)4: New Insights from UV-Photodissociation Experiments and Quantum Chemical Calculations
- (2018) Kirill S. Ershov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase
- (2018) Weiwei Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Flame-made TiO 2 (B)
- (2018) Keroles B. Riad et al. MATERIALS RESEARCH BULLETIN
- Gas-phase synthesis of functional nanomaterials: Challenges to kinetics, diagnostics, and process development
- (2018) C. Schulz et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Nanoindentation of monolayer Ti C T MXenes via atomistic simulations: The role of composition and defects on strength
- (2018) Gabriel Plummer et al. COMPUTATIONAL MATERIALS SCIENCE
- CFD-population balance Monte Carlo simulation and numerical optimization for flame synthesis of TiO 2 nanoparticles
- (2017) Zuwei Xu et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Laser-based investigation of the transition from droplets to nanoparticles in flame-assisted spray synthesis of functional nanoparticles
- (2017) Chenyang Liu et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide
- (2017) Philipp Buerger et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers
- (2017) Naresh C. Osti et al. PHYSICAL REVIEW MATERIALS
- Flame aerosol synthesis of nanostructured materials and functional devices: Processing, modeling, and diagnostics
- (2016) Shuiqing Li et al. PROGRESS IN ENERGY AND COMBUSTION SCIENCE
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- Kinetics of sub-2 nm TiO2 particle formation in an aerosol reactor during thermal decomposition of titanium tetraisopropoxide
- (2015) Yang Wang et al. JOURNAL OF NANOPARTICLE RESEARCH
- First-Principles Thermochemistry for the Thermal Decomposition of Titanium Tetraisopropoxide
- (2015) Philipp Buerger et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Sintering-Induced Phase Transformation of Nanoparticles: A Molecular Dynamics Study
- (2015) Qian Mao et al. Journal of Physical Chemistry C
- Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF
- (2015) Alireza Ostadhossein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Numerical Study of the Nanoparticle Formation Mechanism in a Titania Flame Combustion Synthesis Process
- (2014) Hsiao-Kang Ma et al. Aerosol and Air Quality Research
- Structural Characteristics and Mechanical and Thermodynamic Properties of Nanocrystalline TiO2
- (2014) Hengzhong Zhang et al. CHEMICAL REVIEWS
- Using the ReaxFF reactive force field for molecular dynamics simulations of the spontaneous combustion of lignite with the Hatcher lignite model
- (2013) Bo Chen et al. FUEL
- Combustion chemistry of Ti(OC3H7)4 in premixed flat burner-stabilized H2/O2/Ar flame at 1atm
- (2012) A.G. Shmakov et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Design of Nanomaterial Synthesis by Aerosol Processes
- (2012) Beat Buesser et al. Annual Review of Chemical and Biomolecular Engineering
- Role of dipole–dipole interaction on enhancing Brownian coagulation of charge-neutral nanoparticles in the free molecular regime
- (2011) Yiyang Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
- (2011) Satyam Agrawalla et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Sintering Rate and Mechanism of TiO2 Nanoparticles by Molecular Dynamics
- (2011) B. Buesser et al. Journal of Physical Chemistry C
- Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques
- (2011) H.M. Aktulga et al. PARALLEL COMPUTING
- Flame spray pyrolysis: An enabling technology for nanoparticles design and fabrication
- (2010) Wey Yang Teoh et al. Nanoscale
- Properties of nanocrystalline TiO2 synthesized in premixed flames stabilized on a rotating surface
- (2010) Saro Memarzadeh et al. PROCEEDINGS OF THE COMBUSTION INSTITUTE
- Effects of pressure and precursor loading in the flame synthesis of titania nanoparticles
- (2009) Hong Zhao et al. JOURNAL OF AEROSOL SCIENCE
- PACKMOL: A package for building initial configurations for molecular dynamics simulations
- (2009) L. Martínez et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
- (2009) Alexander Stukowski MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
- Blue nano titania made in diffusion flames
- (2009) Alexandra Teleki et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of the novel aerosol deposition method for room temperature preparation of metal oxide gas sensor films
- (2009) K. Sahner et al. SENSORS AND ACTUATORS B-CHEMICAL
- Study of Atmospheric MOCVD of TiO2Thin Films by Means of Computational Fluid Dynamics Simulations
- (2008) Neyda Baguer et al. CHEMICAL VAPOR DEPOSITION
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
- (2008) Kimberly Chenoweth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Synthetic routes for titania nanoparticles in the flame spray pyrolysis
- (2007) Hankwon Chang et al. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started