Molecular Dynamics of Oriented Attachment: TiO2 Nanoparticles

Slides:

Advertisements

Similar presentations

(105) Stability and evolution of nanostructure surfaces Brown University MRSEC For the first time, we have established a direct connection among surface.

Advertisements

1 Discrete models for defects and their motion in crystals A. Carpio, UCM, Spain A. Carpio, UCM, Spain joint work with: L.L. Bonilla,UC3M, Spain L.L. Bonilla,UC3M,

Crystallographic Orientation Zbigniew Radzimski. Crystal Structure Unit cell Silicon.

Crystal engineering CrystalCrystal engineering is the design and synthesis of molecular solid-state structures with desired properties, based on an understanding.

Slide 1 of 25 chemistry. © Copyright Pearson Prentice Hall Slide 2 of 25 Ionic Bonds and Ionic Compounds In many coastal countries that have warm, relatively.

FORCES GOVERNING BIOLOGICAL SYSTEMS. Electronic structure of atoms Negatively charged electrons revolve around positively charged nucleus. Atom.

Modeling Green Engineering of Dispersed Nanoparticles: Measuring and Modeling Nanoparticle Forces Kristen A. Fichthorn and Darrell Velegol Department of.

How mechanical force regulates the function of proteins? Vesa Hytönen Research group of Professor Viola Vogel, Biologically Oriented.

Carbon Sequestration is the process of trapping CO 2 underground in order to prevent its release into the atmosphere to reduce our impact on the climate.

INTERACTIONS What is regolith ? Dust particles cover the surfaces of asteroids, and of some planets and satellites. ICAPS will build simulated regoliths.

Protein Primer. Outline n Protein representations n Structure of Proteins Structure of Proteins –Primary: amino acid sequence –Secondary:  -helices &

Observation and Experimentation - Welcome Picnic.

Dislocations and Strengthening

Molecular Modeling Part I Molecular Mechanics and Conformational Analysis ORG I Lab William Kelly.

RNA Folding Simulation by Giff Ransom RNA Folding Simulation.

Department of Chemistry A state-of-the-art instrumental park is available to purify and characterize the synthesized molecules The research activities.

Study on Effective Thermal Conduction of the Nanoparticle Suspension Calvin Hong Li Department of Mechanical, Aerospace & Nuclear Engineering Rensselaer.

Dynamics Neutron Scattering and Dan Neumann

Ionic Bonds and Ionic Compounds

States of Matter and Phase Changes Kinetic theory of matter.

Nanoscale Science and Engineering. Nanoscale Science and Engineering embodies fundamental research and technology development of materials, structures,

Minerals. A mineral is an element or compound found in the earth. The 5 basic features all minerals have 1.They are solid 2.They are formed naturally.

Properties of Minerals. What is a mineral? A naturally occurring, inorganic solid that has a crystal structure and a definite chemical composition. More.

Ferroelectric Nanolithography Extended to Flexible Substrates Dawn A. Bonnell, University of Pennsylvania, DMR Recent advances in materials synthesis.

12.1 Properties of Solids Different kinds of matter have different characteristics. Characteristics that can you observe directly are called physical.

Lipid bilayer energetics and deformations probed by molecular dynamics computer simulations Steven O. Nielsen Department of Chemistry University of Texas.

Physical World Scope and Excitement of Physics Scope and Excitement of Physics.

5. Formation of Ionic Compound s Compounds composed of cations and anions are called ionic compounds. Although they are composed of ions, ionic compounds.

Structure and Reactivity of Ferroelectric Surfaces: BaTiO 3 (100) Dawn A. Bonnell, University of Pennsylvania, DMR The orientation of ferroelectric.

(2.2) CHEMICAL COMPOUNDS (p ; ). Chemical Formulas The short form of a chemical compound is called the chemical formula. H2OH2O Symbol for.

Dynamics theory and experiment 1. Atomic motion and energy flow in the reacting molecules. 2. Atomic motion and energy flow in the reacting surface/substrate.

Step Dynamics in Homogeneous Crystal Growth MATTHEW KOPPA.

Simulation of Phase transformation behavior of NiTi doped with Cu during loading using classical molecular dynamics S. Aich, A. Behera and S. Ghosh Department.

Nanomechanics Simulation Tool- Dislocations Make or Break Materials Michael Sakano, Mitchell Wood, David Johnson, Alejandro Strachan Department of Biomedical.

A Computational Study of RNA Structure and Dynamics Rhiannon Jacobs and Harish Vashisth Department of Chemical Engineering, University of New Hampshire,

Chemical bonds and molecular models.  Compounds are composed of chemical bonds  Bonds are result of interactions between particles- electrons and protons.

Ionic Bonds and Ionic Compounds

Physical Properties and Changes

Physics: the basic subfields

Organic Chemistry Lesson 21 X-ray crystallography.

Crystal Whisker Growth on Porous Coatings

Date of download: 1/22/2018 Copyright © ASME. All rights reserved.

Multi-scale modeling of the evolution of oxygen phases on Pt surfaces under realistic reactive conditions Aravind Asthagiri, Chemical Engineering Department,

Szu-Wen Wang Dept. of Chemical Engineering and Materials Science

Understanding Biomolecular Systems

Role of Entropy in Polymorphism David A

זכויות סוציאליות.

أنماط الإدارة المدرسية وتفويض السلطة الدكتور أشرف الصايغ

How do smectic layers interact at large distances?

42461-G5 Novel Molecular Simulations for Understanding the Function of Additives in Electrodeposition Dean R. Wheeler, Chemical Engineering, Brigham.

Study on the Self-assembly of Diphenylalanine-based Nanostructures by Coarse-grained Molecular Dynamics Cong Guo and Guanghong Wei Physics Department,

Atomic Level Study of Adsorption, Conformational Change and Dimerization of an α-helical Peptide at Graphene Surface Luchun Ou, Yin Luo, and Guanghong.

Colloids Painted Black and White: Rotational Diffusion of MOON particles Steve Granick, Dept. of Materials Science and Engineering, University of Illinois.

Molecular dynamics simulations

Defect Dynamics in 2D Active Nematic Liquid Crystals

,. . ' ;; '.. I I tI I t : /..: /.. ' : ····t I 'h I.;.; '..'.. I ' :".:".

Evaporative Droplet-Particle Collision Dynamics

Single-File Diffusion in Crystalline Molecular Wheel Nanotubes

Molecular Design of Stable Graphene Nano-Sheets Dispersions

12.1 Properties of Solids Different kinds of matter have different characteristics. Characteristics that can you observe directly are called physical.

Atomic-scale mechanisms of friction Udo D

Solvent-Temperature Superposition Rules for Predicting the Rheology of Wormlike Micellar Fluids Rajesh Khare, Department of Chemical Engineering, Texas.

Structure-Property Relationships

Experimental Overview

Energy Transfer in a Trapped Gas of NH Molecules Heather Lewandowski, JILA / Department of Physics, University of Colorado The process of breaking one.

A Computational Study of the Solvation Chemistry of Zr4+ Cation

Volume 74, Issue 1, Pages (January 1998)

TiO2 Nanoparticle Self-assembly onto Tailored Carbon Nanotubes

Presentation transcript:

Molecular Dynamics of Oriented Attachment: TiO2 Nanoparticles Kristen A. Fichthorn, Dept. of Chemical Engineering, Penn State University, University Park, PA 16802 Experimentally, it has been observed that TiO2 nanoparticles aggregate along particular crystallographic directions in the oriented attachment mechanism. The ability to direct crystallization processes through oriented attachment could allow for the creation of new nanostructures with well-defined sizes and shapes. However, the mechanisms of oriented attachment are not well understood. Our molecular dynamics simulations reveal that TiO2 nanoparticles exhibit oriented attachment in vacuum. Oriented attachment arises from the unscreened electrostatic interaction between under-coordinated Ti and O atoms along the edges between (001) and (101) facets and the edges between two (101) facets. Future studies will probe the interaction between TiO2 particles in water.