Crystallization of n-alkanes in equilibrium and under shear

Slides:

Advertisements

Similar presentations

Lecture 24 Chemical equilibrium Equilibrium constant Dissociation of diatomic molecule Heterophase reactions.

Advertisements

Crystallography, Birkbeck MOLECULAR SIMULATIONS ALL YOU (N)EVER WANTED TO KNOW Julia M. Goodfellow Dynamic Processes: Lecture 1 Lecture Notes.

Hot Under the Collar (part II) Crystallisation Fluorite Igneous petrology is all about crystals and how they get there.

Techniques for rare events: TA-MD & TA-MC Giovanni Ciccotti University College Dublin and Università “La Sapienza” di Roma In collaboration with: Simone.

Thermodynamics of surfaces and interfaces Atkins (ed. 10): §16C.2 Atkins (ed. 9): § Atkins (ed. 8): § Atkins (ed. 7): §

Fat Crystallization April 14, 2015.

Viscoelastic response in soft matter Soft matter materials are viscoelastic: solid behavior at short time – liquid behavior after a time  Shear strain;

Computer Simulations, Scaling and the Prediction of Nucleation Rates Barbara Hale Physics Department and Cloud and Aerosol Sciences Laboratory University.

Summary Molecular surfaces QM properties presented on surface Compound screening Pattern matching on surfaces Martin Swain Critical features Dave Whitley.

Computer Simulations, Nucleation Rate Predictions and Scaling Barbara Hale Physics Department and Cloud and Aerosol Sciences Laboratory, University of.

MCP 1 L. Zhang and M. T. Lusk Colorado School of Mines T.J. Bartel and E.A. Holm Sandia National Laboratories March 18, 2008 Anisotropic EBSD Nickel data.

Computer Simulations, Nucleation Rate Predictions and Scaling Barbara Hale Physics Department and Cloud and Aerosol Sciences Laboratory, University of.

Computer Simulations, Scaling and the Prediction of Nucleation Rates

The Scaling of Nucleation Rates Barbara Hale Physics Department and Cloud and Aerosol Sciences Laboratory University of Missouri – Rolla Rolla, MO

Glass-Like Behavior in General Grain Boundary During Migration

TMS Annual Meeting, Orlando, Hao Zhang 1, David J. Srolovitz 1,2 1 Princeton University 2 Yeshiva University Jack F. Douglas, James A. Warren National.

UW SMG Quantum Mechanics H  = E  1 st Principles Simulations Time Distance femtosec picosec nanosec microsec seconds minutes hours years 1 Å1 nm10 nmmicronmmmeters.

Liquids The particles that make up liquids are in constant motion too. Liquid particles are free to slide past one another. This allows liquids, as well.

Free energies and phase transitions. Condition for phase coexistence in a one-component system:

Computational Solid State Physics 計算物性学特論第８回 8. Many-body effect II: Quantum Monte Carlo method.

$100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300 $400 $500 $100 $200 $300.

Chapter 6. The Crystalline State. 6.1 General Considerations.

A Kinetic Monte Carlo Study Of Ordering in a Binary Alloy Group 3: Tim Drews (ChE) Dan Finkenstadt (Physics) Xuemin Gu (MSE) CSE 373/MatSE 385/Physics.

Molecular Dynamics Study of Solidification in the Aluminum-Silicon System Supervisor: Dr. Jeffrey J Hoyt Peyman Saidi Winter 2013.

Schmid's Law F r = F cos λ A 0 = Acos ψ τ r = σ cos ψ cos λ.

II. Changes Between Liquid and Gas Vaporization: The change in state from liquid to gas. Vaporization.

Structural origin of non-Newtonian rheology Computer simulations on a solution of telechelic associating polymers J. Stegen +, J. Billen°, M. Wilson °,

Simulations of associating polymers under shear J. Billen, M. Wilson, A.R.C. Baljon San Diego State University Funded by:

Properties of Solids and the Kinetic- Molecular Theory The particles of a solid are more closely packed than those of a liquid or a gas. All interparticle.

Understanding Molecular Simulations Introduction

Advanced methods of molecular dynamics 1.Monte Carlo methods 2.Free energy calculations 3.Ab initio molecular dynamics 4.Quantum molecular dynamics 5.Trajectory.

EBB 512 – Phase Diagram and Equilibria Lecture 1.

Basic Monte Carlo (chapter 3) Algorithm Detailed Balance Other points non-Boltzmann sampling.

基督再來（一）. 經文： 1 你們心裡不要憂愁；你們信神，也當信我。 2 在我父的家裡有許多住處；若是沒有，我就早已告訴你們了。我去原是為你們預備地去。 3 我若去為你們預備了地方，就必再來接你們到我那裡去，我在那裡，叫你們也在那裡， ] ( 約 14 ： 1-3)

Structure and properties

MIT Microstructural Evolution in Materials 12: Nucleation

MIT Microstructural Evolution in Materials 13: Precipitate Growth

Mechanisms of Simple Perceptual Decision Making Processes

Nucleation & Growth Driving Force

The mechanism of electro-crystallization

Permeability of gases in glassy polymers by computer simulation

MIT Microstructural Evolution in Materials 12: Nucleation

Jeffrey R. Errington, Department of Chemical & Biological Engineering,

Growth Kinetics Byeong-Joo Lee Microstructure Evolution POSTECH - MSE

Understanding the nucleation mechanism of the ternary

Role of Entropy in Polymorphism David A

أنماط الإدارة المدرسية وتفويض السلطة الدكتور أشرف الصايغ

Слайд-дәріс Қарағанды мемлекеттік техникалық университеті

Adsorption and Chromatographic Separation of Chain Molecules on Nanoporous Substrates Alexander V. Neimark, Department of Chemical and Biochemical Engineering,

.. -"""--..J '. / /I/I =---=-- -, _ --, _ = :;:.

Chapter 4 CHM 341 Fall 2016.

MIT Microstructural Evolution in Materials 13: Precipitate Growth

Entropy and Free Energy

II //II // \ Others Q.

I1I1 a 1·1,.,.,,I.,,I · I 1··n I J,-·

Molecular Mechanics Molecular Dynamics.

Ge nanostressors on silicon-on-insulator (SOI)

Thermodynamics of surfaces and interfaces

Thermodynamics of surfaces and interfaces

Molecular Design of Stable Graphene Nano-Sheets Dispersions

Chapter 13.3 The Nature of Solids.

Activated Instability of Homogeneous Nucleation and Growth

Physical Chemistry Chapter VI Interaction between Molecules 2019/5/16

T l s Full solubility liquid Phase diagram solid g(n) Gibbs Energy

Structure of Molecular Rydberg States in Supercritical Alkanes

. '. '. I;.,, - - "!' - -·-·,Ii '.....,,......, -,

Thermodynamics and Statistical Physics

(MPT-3) Molecular Dynamics and Density Functional Simulations of

THE GROWTH ENVIRONMENT.

Presentation transcript:

Crystallization of n-alkanes in equilibrium and under shear critical nucleus nucleation We develop Molecular Dynamics and Hybrid Monte Carlo simulation methods to simulate crystal nucleation and growth We elucidate the molecular mechanisms underlying polymorph selection (choice of a specific crystalline structure) and the growth process growth of the nucleus Gibbs Free energy supercooled liquid crystal Polymorph Selection Process Growth Mechanism Successive cross-nucleations of one form (in yellow) over the other (in gray) Mainly Form I (in red) Mainly Form II (in gray)