Application of the GENERIC Framework to Generate Statistically Reliable Transport Properties from Molecular Dynamics Simulations David Keffer Dept. of.

Slides:

Advertisements

Similar presentations

My First Fluid Project Ryan Schmidt. Outline MAC Method How far did I get? What went wrong? Future Work.

Advertisements

Atkins & de Paula: Atkins’ Physical Chemistry 9e

Thermal boundary conditions for molecular dynamics simulations Simon P.A. Gill and Kenny Jolley Dept. of Engineering University of Leicester, UK A pragmatic.

Modelling & Simulation of Chemical Engineering Systems

1 Time-Correlation Functions Charusita Chakravarty Indian Institute of Technology Delhi.

Dept of Chemical and Biomolecular Engineering CN2125E Heat and Mass Transfer Dr. Tong Yen Wah, E , (Mass Transfer, Radiation)

Multiphase and Reactive Flow Modelling BMEGEÁTMW07 K. G. Szabó Dept. of Hydraulic and Water Management Engineering, Faculty of Civil Engineering Spring.

MASS TRANSPORT OF SOLUTES. I.Basic Processes A. Diffusion B. Advection.

Ground-Water Flow and Solute Transport for the PHAST Simulator Ken Kipp and David Parkhurst.

Coupling Continuum Model and Smoothed Particle Hydrodynamics Methods for Reactive Transport Yilin Fang, Timothy D Scheibe and Alexandre M Tartakovsky Pacific.

Equations of Continuity

1212 /mhj BioMedical Engineering Technische Universiteit Eindhoven in collaboration with Universiteit Maastricht.

Continuum Mechanics General Principles M. Ali Etaati Eindhoven University of Technology Math. & Computer Science Dept. CASA Apr

2.3 General molecular transport equation

Fluid Mechanics –For Civil Engineers is all about SMU Storing– Moving– Using ( Incompressible fluids - water) To design and manage these systems we need.

REVIEW. What processes are represented in the governing equation that we use to represent solute transport through porous media? Advection, dispersion,

Fluid Kinematics Fluid Dynamics . Fluid Flow Concepts and Reynolds Transport Theorem ä Descriptions of: ä fluid motion ä fluid flows ä temporal and spatial.

Two Approaches to Multiphysics Modeling Sun, Yongqi FAU Erlangen-Nürnberg.

Dr. Martin T. Auer MTU Department of Civil & Environmental Engineering ENVE5504 Surface Water Quality Modeling Lab 4. Mass Transport.

Fluid Flow Pressure, momentum flux and viscosity..

Advanced Transport Phenomena Instructor: Dr. Nese Orbey Office: Engineering Building 304 Office Phone: Office.

CE 318: Transport Process 2 (Heat and Mass Transfer) Lecture 18: Convective Mass Transfer (Chapter 28) NSC 210 4/16/2015.

Chapter 4 Fluid Flow, Heat Transfer, and Mass Transfer:

Monroe L. Weber-Shirk S chool of Civil and Environmental Engineering Fluid Kinematics Fluid Mechanics July 14, 2015 

Monroe L. Weber-Shirk S chool of Civil and Environmental Engineering Fluid Kinematics Fluid Mechanics July 15, 2015 Fluid Mechanics July 15, 2015 

Using Optical Tweezers as a Tool in Undergraduate Labs. Paul Ingram, Ido Braslavsky and David F. J. Tees Dept of Physics and Astronomy, Ohio University,

FLUID DYNAMICS Phys 5306 By Mihaela-Maria Tanasescu

LINDSEY NOLAN WILLIAM COLLINS PETA-APPS TEAM MEETING OCTOBER 1, 2009 Stochastic Physics Update: Simulating the Climate Systems Accounting for Key Uncertainties.

Kinetics & Equilibrium Dr. Ron Rusay Spring 2004 © Copyright 2004 R.J. Rusay.

Copyright Kaplan AEC Education, 2005 Dynamics Outline Overview DYNAMICS, p. 193 KINEMATICS OF A PARTICLE, p. 194 Relating Distance, Velocity and the Tangential.

Evaporation What is evaporation? How is evaporation measured? How is evaporation estimated? Reading: Applied Hydrology Sections 3.5 and 3.6 With assistance.

A PPLIED M ECHANICS Lecture 01 Slovak University of Technology Faculty of Material Science and Technology in Trnava.

Review: Steps in a Heterogeneous Catalytic Reaction

Advection-Dispersion Equation (ADE)

Transportation Processes Of the Gases 2007/05/10.

Chemical Equilibrium The state where the concentrations of all reactants and products remain constant with time. On the molecular level, there is frantic.

Modelling & Simulation of Chemical Engineering Systems Department of Chemical Engineering King Saud University 501 هعم : تمثيل الأنظمة الهندسية على الحاسب.

1 CE 530 Molecular Simulation Lecture 12 David A. Kofke Department of Chemical Engineering SUNY Buffalo

Analogies among Mass, Heat, and Momentum Transfer

INTRODUCTION TO CONVECTION

Multiple Species Chapter 7. Training Manual May 15, 2001 Inventory # Objectives The FLOTRAN multiple species capabilities. Dilute mixture option.

Heat Transfer Su Yongkang School of Mechanical Engineering # 1 HEAT TRANSFER CHAPTER 6 Introduction to convection.

Transport process In molecular transport processes in general we are concerned with the transfer or movement of a given property or entire by molecular.

Environmental Engineering Lecture Note Week 10 (Transport Processes) Joonhong Park Yonsei CEE Department CEE3330 Y2013 WEEK3.

7. Air Quality Modeling Laboratory: individual processes Field: system observations Numerical Models: Enable description of complex, interacting, often.

Remark: foils with „black background“ could be skipped, they are aimed to the more advanced courses Rudolf Žitný, Ústav procesní a zpracovatelské techniky.

Modeling of heat and mass transfer during gas adsorption by aerosol particles in air pollution plumes T. Elperin1, A. Fominykh1, I. Katra2, and B. Krasovitov1.

CHEM-E7130 Process Modeling Lecture 5

Pore water fluxes and mass balance

Dynamical correlations & transport coefficients

COMBUSTION TA : Donggi Lee PROF. SEUNG WOOK BAEK

FLUID DYNAMICS Made By: Prajapati Dharmesh Jyantibhai ( )

Diffusion Mass Transfer

Combustor Model Simulation

Space Distribution of Spray Injected Fluid

COMBUSTION TA : Donggi Lee PROF. SEUNG WOOK BAEK

Atomistic simulations of contact physics Alejandro Strachan Materials Engineering PRISM, Fall 2007.

Atomistic materials simulations at The DoE NNSA/PSAAP PRISM Center

Deposition and Removal

Modeling the Atmos.-Ocean System

Dynamical correlations & transport coefficients

Models of atmospheric chemistry

Fluid Kinematics Fluid Dynamics.

2) Identify Requirements 1) Define the Problem 3) Gather Information

Dynamical correlations & transport coefficients

COMBUSTION TA : Donggi Lee PROF. SEUNG WOOK BAEK

Fluid properties 1.

大学物理（热学） Mean Free Path Diffusion, Thermal conductivity, and Viscosity

Chapter 2 - Part 1 The two body problem

Linear Momentum and Collisions.

Presentation transcript:

Application of the GENERIC Framework to Generate Statistically Reliable Transport Properties from Molecular Dynamics Simulations David Keffer Dept. of Chemical and Biomolecular Engineering, The University of Tennessee guess Fickian diffusivity and viscosity of material perform continuum level solution of coupled material, momentum and energy balances compare transport properties from MD with those used in continuum model. If they are the same, you are finished, otherwise loop back with new D and m. determine and impose artificial external field to generate periodic spatial profiles in continuum model evaluate diffusivity and viscosity from Fick’s law and Newton’s law of viscosity using MD results impose periodic artificial external field in molecular dynamics simulation MD results with imposed composition profile. Simulation snapshot (red is component A and is concentrated in the center) and average mass fraction profile.