Thermodynamic Foundations

Thermodynamic Foundations ppt

Videos: T230822, R230824
T220823 passcode 4R59.mwd, R220825 passcode 3?!3SiUD
8/27/2020, 9/03/2020 Thursday
Homogeneous vs Heterogeneous Ceramics
Heterogeneous Cermet for Constant Resistivity with T
Homogeneous Mg Silicate fibers from electrospinning
Gluten Phase Separation
Non-Ergodic Material
Simulation: Helmholtz and CV concrete (https://en.wikipedia.org/wiki/Quasi-harmonic_approximation)
Ceria Oxide Heat Capacity and Gibbs FE Calcuation from Measurements for surface components
Size-dependent Melting point for energy storage materials
Hess' Law for Surface Absorption
Reversible Laminar Flow, Before and After
Supercooled Water Tricks
Gibbs-Duhem and Chemical Potential for Corrosion of Nanoparticles
First Order Transition Curie for Cancer Treatment
Modulated DSC

Single Component Systems ppt

Videos: T230829, R230831, T230905
T830 n%FJ8NFY; R901 ?J&D07sB
T906 iA2h=Hu@ ; T908 3fF29vk!
9/08/2020 , 9/10/2020, 9/15/2020 , 9/17/2020
First Order Antiferromagnetic transition
Ice Phase Diagram at High Pressure
Clausius Clapyeron for Absorption Enthalpy of Hydrogen on Carbon
Glass Transition as a Function of Pressure
Tg for single molecule particles and entanglements; Flory Fox Paper
Supercritical Fluid Video, Supercritical Production of Aerogel Video
Gelation as a second order phase transition
Ising Model, Ising and Monte Carlo Wikipedia, Classes of Magnetic Materials
Ising Model for Stacked Graphene
Robert A. Alberty, J.Chem.Thermodynamics2002,34,1787–1823
ThermoCalc for Mac/PC; Open CALPHAD for PC
Landau for alpha beta transition in quartz
Peng-Robinson Equation of State.xls (PREOS)
PV diagram for Solid/Liquid/Vapor/Supercritical Fluid
Excluded Volume for Cylinders and Nanotubes (1984 718 citations)
Ex. Vol. of CNTs 2007
Moire superconductive graphene Landau



  • Solutions ppt

    Videos: R230907, T230912, R230914
    T220913 TC=$+95=; R220915 w1.=gz*7
    9/22/2020 , 9/24/2020
    Activity Coefficient Bismuth/Lead Heat Transfer Fluid
    Predicting Activity Coefficients for Electrolytes
    Asphaltene Activity Coefficient
    Activity Coefficients for Polyhydroxybutyrate Using Inverse Gas Chromatography
    Hildebrand Solubility Parameter CNT/Polymer
    Del from Chi Parameter for Drugs in Polymers
    Tg and activity coefficents; Gordon Taylor Model; Review of Tg solution models


  • Phase Diagrams ppt

    Videos: T230919, R230921
    R220920 Y6=BmKpK ; T220922 0BD%mQ98
    9/29/2020 , 10/1/2020
    Globular to Lamellar Transition in Eutectic Alloys
    Construction of a phase diagram SiO2 V2O5
    Calculation of a Phase Diagram KCl NaCl
    Bi-Zn Solder
    Ternary free energy expression
    La Ni Fe phase diagrams Eutectics
    PVME/PS Phase Diagrams; PVME/PS Phase Diagrams 2; PVME/PS Phase Diagrams 3
    Nanoparticles and PVME/PS Phase Diagrams
    Additive Manufacturing of Nickel Alloys
    Growth of Intermetallics
    Inconel 718 Phase Structures for Ni alloys
    Defects in Additive Manufacturing of Ni Based Alloys
    CALPHAD calculation for nano AgCu
    High Pressure phase diagram for Ti64
    Phase Diagrams Globular to Lamellar Transition in Eutectic; Ab initio calculation of EUtectic using DFT 2022; Simple Density Functional Theory; Neural NEtwork for potentials; Simple explaination of functionals; Machine Learning; ; Ferrielectric ferroelectric transition; Austinite crystal orientation 111 110; Eutectic Nature; Deep eutectic for concentrated solar
    , High Entropy Alloy Eutectic, Confined Water Phase Diagram, Tune Band Gap with AI, Deep Eutectic Lithium Recovery
    Fact Sage


  • Phase Stability ppt

    Videos: T230926, R230928
    T220927 7$hT1L$E; R220929 TDuV1+E*
    10/6/2020 , 10/8/2020, 10/13/2020
    Fluctuations
    Spinodal Decomposition Hashimoto PVME/PS
    Spinodal Beaucage A, Beaucage B
    Spinodal Polymer Notes, Lab
    Spinodal Pictures A, B
    Strobl Chapter 4 Polymer Physics (add "f" at end)
    Simulation of Spinodal
    Higgins Tacticity
    Higgins Spinodal
    Hashimoto Spinodal Curvature
    Spinodal in Polymer Network
    Spinodal for various free energy expressions
    Use of Cahn Hilliard to model cell growth
    Modeling Nucleation and Growth
    Antifogging spinodal
    Dust Proof spinodal
    Spinodal 2022
    Shape Depencdent Phase Separation Sharon Glotzer
    Cahn Hilliard with anisotropy for membranes
    2006 Spinodal Simulation for Membranes
    Wiki Spinodal Decomposition
    Spinodal Kinetics


  • Surfaces ppt

    Videos: T231003, T231005
    T20221004 Gew.hs1. ; R20221006 WQmjYg#8; T20221011 7H@y^!r$ ; R20221013 w.@ZK96% ; T20221018 CZcx4k5
    href="view_video.html?id=AyipVPUvVcM">10/15/2020    , 10/20/2020, 10/22/2020
    Grinding Limit for Particles
    Adamson Physical Chem of Surfaces
    Hiemenz Surface Chemistry 1997
    Surfaces Israelachvili
    Soft Interfaces de Gennes
    Thermodynamics of Materials (Surfaces, Statstical, Interfaces)
    Nanoparticle Course
    Industrial Crystallization from Solution Mersman
    Crystallization in Confinement 2021
    Stability of Nanobubbles
    Ion Stabilized Nanobubbles
    Nanobubbles in Nuclear Fuel
    Nucleation of Gold Nanoparticles
    Fibers to Protect Nanoparticles
    Adsorption versus Absorption (short video)
    Review on BCP Templated Ceramics, Metals, and Carbons for Batteries
    Block Copolymers Hamley
    Strobel Polymer Physics
    Meier 1969 BCP phase size
    Rubeinstein Colby Polymer Physics
    Surfactant Science
    BET Theory
    Nanotube Adsorption
    Intercalated Dye Adsorption
    Supercritical Adsorption
    Gregg Sing Adsorption Surface Area
    Keller Staudt Gas Adsorption 2005
    Suplemental 1 Surface nucleation of ice by Maching Learning
    Supplemental 2 for Ice
    Ice Machine Learning Paper


  • Enthalpy of Formation ppt

    Videos: T231010, R231012
    10/13/22 w.@ZK96%;
    10/27/2020, 10/29/2020
    Transition Metal Bonding Slides
    Splitting of Transition Metal Orbital Energies
    Perovskite Growth Video
    Construct a Perovskite Solar Cell
    Perovskite Video
    Zeolite Paper 2000
    Zeolite 1995
    Intermetallic substitution for hydrogen storage
    Polymer Physics Resource
    Rotational Isomeric State Model 1
    Rotational Isomeric State Model 2
    RISM University of Twente
    Cotton Inorganic Chemistry
    Housecroft Inorganic Chemistry


  • Heat Capacity ppt

    Videos: T231017; R231019; T231024; R231026; T231031, R231102
    T20221018 CZcx4k5 ; R20221020 Kv=6b7T& ; T20221025 o$03.4PH ; R20221027 s6aV%k?1 ; T20221101 mxD?d3Cq ; R20221103 SbHVKy$7
    11/03/2020 , 11/05/2020, 11/10/2020, 11/12/2020
    How Density of States Relates to Dispersion Relationship
    Calculation of the electrical resistance from debye temperature
    Calculation of the bulk modulus from the Debye Temperature
    Acoustic and Optical Modes Demonstration
    Cp from IR and Raman
    Cp from Group Contribution
    Dependence of Entropy on Molar Volume(ref 15)
    Metal Insulator Transition Review
    Spinel, Perovskite, and Rutile
    Another Spinel, Perovskite, Rutile page
    Einstein-Debye Function and Tarasov Model
    Heat Capacity of Polymers
    Calculations for the Heat Capacity of Polymers
    Heat Capacity for Semi-Crystalline Polymers Wunderlich
    Wunderlich 1995
    Stiffness and Debye Temperature for Boron Nitride and Carbon Polymorphs
    Quasiharmonic Calculation of Heat Capacity for Ni and Ni3Al
    (Wang-Debye Model)
    Heat Capacity of Gold Nanoparticles on Carbon Nanoparticles
    Heat Capacity of Nanoparticles
    Physics of Condensed Matter Misra
    Fragility of Glasses Nature 1999 kinetic and thermodynamic


  • Atomistic Solution Models ppt

    Videos: R231109, T231114 A 7 min, T231114 B 1 hr
    Thursday Nov 10, 2022 $#V39s@0 ; Tuesday Nov 15 WP9A1*.e ; Thursday Nov 17 01gU?cp6 ; Tuesday Nov 22 Kr@0H#i7
    11/17/2020, 11/19/2020
    Mean field and specific interactions
    Quasi-Chemical Model
    Spintronics
    Semi-metal
    Stat. Mech. of Soft Core Fluid Mixtures (introduction is good review)
    Diffraction study of nanosize Gahnite ZnAl2O4 (spinel)
    Perovskite Solution Model by Stolen (book author)
    Stabilization of nanocrystalline binary alloys (Regular Solution Model with defects)
    Alloy Effects in Nanostructures (1993)
    Alloy thermodynamics in nanostructures (1994)


  • Experimental Thermodynamics ppt

    Videos: T231128
    Tuesday Nov 22, 2022 NLtAR6L&
    1/2/2020
    Differential Thermal Analysis Low Temperature
    Modulated DSC TA Instruments.pdf
    Modulated DSC Summary.pdf
    Artifacts in DSC.pdf
    TA DSC and PET Modulated DSC.pdf
    TA Modulated DSC and PET.pdf
    Microcalorimetry for Batteries 1
    Microcalorimetry for Batteries 2
    Microcalorimeter Instrument
    Thermal Gravimetric Analysis for Tires TGA A.pdf , TGA B.pdf
    TGA for BioChar Talk; Paper on Bamboo TGA
    Kissinger Equation for TGA (and DSC)


  • Thermodynamics and Materials Modeling ppt

    Videos: R231116, T231121
    11/24/2020
    Example LAMMPS code
    2D Ising Model Metropolis Monte Carlo
    LAMMPS DPD 2022 Nature for CuO surface modification
    Computational Methods in Physics (Extensive Webpage)
    Compare LAAMPS and HOOMD
    Review 2009 Dissipative Particle Dynamics
    Review 2015 DPD
    DPD Review 2017
    Perturbation Methods
    DPD Karniadakis Talk
    DPD with LAMMPS Talk
    DPD Groot Talk
    Groot Lecture Notes
    Espanol Warren Review
    DPD Polymers Spenley
    Polymer Dynamics Review Padding
    Army ARL EPDP Lecture
    LAMMPS; ESPResSo; HOOMD-blue; DPDmacs; MyDPD; coLAB
    LC Assembly Movie


  • Course Review ppt

    Videos: Course Review R231130
    12/1/2020

    • Homework:

    Homework 2023

    Homework 1; Neophytou; Ref 7; Ref 13; Ref 14; Ref 19

    Homework 2; Yi Paper; Equation 4 use; Equation 4; Clathrate hydrates of natural gases; Wiki Clathrate Hydrate, Wiki Clathrate Gun Hypothesis

    Homework 3; Zhang 2023; George HEA Review 2019; Law MT/HEA Review 2022; Banarjee 1964

    Homework 4; Venetsanos Mixing; Supporting Info Venetsanos; Chen 2018; Treszczanowicz 1985; Kirkwood-Bluff Solution Theory Wiki; Molecular Theory of Solutions Ben-Naim (add f); Herman's Orientation Function; Legendre Polynomials and orientation; Prud'homme

    Homework 5; , Yoon Cathode, Supplementary Eutectic Cathode, Nickel Rich Layered Cathodes Review, Lithium Maganese Layered Cathodes, Lithium Ion Batteries

    Homework 6, Wang AI spinodal, Wang Supplemental, SIPS Membranes, Hashimoto 1983 Spinodal, Circular Padding, Hashimoto Constant Mean Curvature 1992, Cij Continuum Mechanics, Born Huang Heat Capacity and Mechanics

    Homework 7, Freeman & Harding

    Homework 8, Dissertation on MOF Heat of Formation, HOF for Perovskite, HOF for MOF, Screening of MOF HOFs, Triazole Salts for Explosives HOF, MOF Synthesis, Structure and a few Applications 2018, Navrotsky Prebiotic Zeloites and MOFs

    Homework 9, Caplin, Cooper Electrical Resistivity, Klimczuk Supercondictivity, Crystal structure, Microscopic Dynamics, Other Superconductivity

    Homework 10, Stiffness and Debye Temperature for Boron Nitride and Carbon Polymorphs, Calculation of the bulk modulus from the Debye Temperature

    Homework 11, Brillouin Scattering 2022 Review, Clathrates DFT IR Raman, Chapter 2 Raman Scattering, Porezag Equation 5 relates DOS to Raman Intensity, Spectra for Propylene Glycol, Brillioun Scattering website, Chapter 1 Brillouin Scattering, Chapter 8 Brillouin Scattering, Reference 13, Cummins and Gammon Derivation of Equation 1 paper

    Homework 12, Regular Solution Model with defects for nanocrystals (Saber), Alloy Effects in Nanostructures (1993), Alloy thermodynamics in nanostructures (1994), Origin of equation 12 in Saber, Ref. 22 Equation 12 Citation, p. 211 Hilliard Calcuation

    Homework 13, Brackley webpage, Brackley Nature Paper (2021)

    Homework 14, Fenton, Fenton Supplemental, Scalfi

    Homework 2022
    Homework 1 Due Monday August 29; Neophytou Paper; Neophytou Supplemental; Gibbs Duhem for Surfaces; Gibbs Duhem for inhomogeneous systems
    Homework 2 Due Monday September 5; Yi Paper; Equation 4 use; Equation 4; Clathrate hydrates of natural gases
    Homework 3 Due Monday September 11; Holtzman Paper ; Mpemba Effect Wiki ; Glauber Dynamics wiki
    HW 4 Due Monday September 19; Venetsanos Mixing; Supporting Info Venetsanos; Chen 2018; Treszczanowicz 1985; Kirkwood-Bluff Solution Theory Wiki; Molecular Theory of Solutions Ben-Naim (add f); Herman's Orientation Function; Legendre Polynomials and orientation; Prud'homme
    HW 5 Due Monday September 26; Additive Manufacturing of Nickel Alloys;Growth of Intermetallics; Inconel 718 Phase Structures for Ni alloys; Defects in Additive Manufacturing of Ni Based Alloys ;ThermoCalc for Mac/PC; Open CALPHAD for PC;
    HW 6 Due Monday October 3; Cahn Hilliard with anisotropy for membranes
    2006 Spinodal Simulation for Membranes; Spinodal Decomposition Hashimoto PVME/PS, Modeling Nucleation and Growth; Industrial Crystallization from Solution Mersman
    HW 7; Sief Wulff shapes for crystals; Simple Density Functional Theory; A Chemist's Guide to Density Functional Theory
    HW 8 ; Winter paper 2022 Nucleation at Grain Boundaries; Supplemental
    Homework 9 Due Monday October 24; Dissertation on MOF Heat of Formation; HOF for Perovskite; HOF for MOF; Screening of MOF HOFs; Triazole Salts for Explosives HOF, MOF Synthesis, Structure and a few Applications 2018, Navrotsky Prebiotic Zeloites and MOFs
    Homework 10 Due Monday October 31, Grimvall et al. (2012), Hessian Matrix and Phonons
    HW 11 Due Wednesday October 9; Brillouin Scattering 2022 Review; ; Clathrates DFT IR Raman; Chapter 2 Raman Scattering; Porezag Equation 5 relates DOS to Raman Intensity
    HW 12 Due Wednesday November 16; Regular Solution Model with defects for nanocrystals (Saber); Alloy Effects in Nanostructures (1993); Alloy thermodynamics in nanostructures (1994); Origin of equation 12 in Saber
    Homework 13 Due Wednesday November 23; Brackley webpage; Brackley Nature Paper (2021)
    Homework 14 Due Friday December 9; Choi 2020; Semenov Rubenstein 1998; Scalfi 2021

    Homework 2021
    Homework 1 Due Monday August 30; Yao Paper, Hysterisis peak
    Homework 2 Due Monday September 6; Tg single molecule paper; Flory Fox paper; Types of Mean (wiki); Brillouin Scattering for Tg; Ising for stacked graphene
    Homework 3 Due Monday September 13; Carbon Nanotube Excluded Volume; ThermoCalc for Mac/PC; Open CALPHAD for PC; Peng-Robinson Equation of State.xls (PREOS); Excluded Volume for Cylinders and Nanotubes (1984 718 citations); Ex. Vol. of CNTs 2007
    Homework 4 Due Monday September 20; Tg and activity coefficents; Gordon Taylor Model; Review of Tg solution models; Chemical Engineering Book; Del from Chi Parameter for Drugs in Polymers
    Homework 5 Due Monday September 27; Additive Manufacturing of Nickel Alloys;Growth of Intermetallics; Inconel 718 Phase Structures for Ni alloys; Defects in Additive Manufacturing of Ni Based Alloys
    Homework 6 Due Monday October 4; Spinodal for various free energy expressions; Spinodal Decomposition Hashimoto PVME/PS, Modeling Nucleation and Growth; Industrial Crystallization from Solution Mersman
    Homework 7 Due Monday October 18; Sief Wulff shapes for crystals; A Chemist's Guide to Density Functional Theory
    Homework 8 Due Monday October 25; Review on BCP Templated Ceramics, Metals, and Carbons for Batteries; BET Theory, Langmuir Model; Block Copolymers Hamley
    Homework 9 Due Monday November 1; Dissertation on MOF Heat of Formation; HOF for Perovskite; HOF for MOF; Screening of MOF HOFs; Triazole Salts for Explosives HOF, MOF Synthesis, Structure and a few Applications 2018, Navrotsky Prebiotic Zeloites and MOFs
    Homework 10 Due Monday November 8; Stiffness and Debye Temperature for Boron Nitride and Carbon Polymorphs
    Homework 11 Due Monday November 22; Regular Solution Model with defects for nanocrystals (Saber); Alloy Effects in Nanostructures (1993); Alloy thermodynamics in nanostructures (1994); Origin of equation 12 in Saber
    Homework 12 Due Friday December 10; Nguyen Remy Mackay; Mao; Derivation of Langmuir Eqn

    Homework 2020
    Homework 1 Due Tuesday September 1 2020; Tombari and Johari (2020); Tombari (2011)
    Homework 2 Due Tuesday September 8; Han Guangze and Meng Jianjia (2018); Ma, Gao, Qian and Su (2020)
    Homework 3 Due Tuesday September 15 2020; Casalini and Ransom (2020), Stoddart, Feast, and Rannard (2012)
    Homework 4 Due Tuesday September 22 2020; PREOS.xls,ThermoCalc for Mac/PC; Open CALPHAD for PC
    Homework 5 Due Tuesday September 29 2020; Activity Coefficient Bismuth/Lead Heat Transfer Fluid; Hildebrand Solubility Parameter CNT/Polymer; Del from Chi Parameter for Drugs in Polymers
    Homework 6 Due Tuesday October 6 2020; Bi-Zn Solder; SiO2-V2O5; NaCl-KCl
    Homework 7 Due Tuesday October 13 2020; Simulation of Spinodal; Higgins Spinodal; Strobl Chapter 4 Polymer Physics (add "f" at end); Spinodal Decomposition Hashimoto PVME/PS; Spinodal in Polymer Network
    Homework 8 Due Tuesday October 20 2020; Recycled Polymers;Breaking Fiber Method; Pickering Emulsion Janus Particles
    Homework 9 Due Tuesday October 27 2020; Review on BCP Templated Ceramics, Metals, and Carbons for Batteries; BET Theory, Langmuir Model
    Homework 10 Due Tuesday November 3 2020; Intermetallic substitution for hydrogen storage, Zeolite 1995, Zeolite Paper 2000
    Homework 11 Due Tuesday November 10 2020; Stiffness and Debye Temperature for Boron Nitride and Carbon Polymorphs
    Homework 12 Due Tuesday November 17 2020; Quasiharmonic Calculation of Heat Capacity for Ni and Ni3Al, (Wang-Debye Model)
    Homework 13 Due Tuesday November 24; Regular Solution Model with defects for nanocrystals (Saber); Alloy Effects in Nanostructures (1993); Alloy thermodynamics in nanostructures (1994); Origin of equation 12 in Saber
    Homework 14 Due Tuesday December 8; Dye adsorption to titania for Graetzel Cell

    Books:

    Collected Works of Gibbs
    Gaskell
    Rangone II 4,5; Rangone II 6,7
    Eugene Machlin
    Thermodynamics of Materials (Surfaces, Statstical, Interfaces)
    Farwell to Entropy
    Thermodynamics of the Glassy State
    Chemical Engineering Book
    Computational Metallurgy
    HB Callen Thermodynamics
    Thermo of Micelles last chapter
    Polymer Thermodynamics
    Thermodynamcs of Polymer Crystals Ch 13 in Morphology...
    K.J. Laidler Chemical Kinetics 1987
    Bird Stewart and Lightfoot Transport Phenomena
    Modern Physics
    Essentials of Computational Chemistry
    Block Copolymers Hamley
    Strobel Polymer Physics
    Rubeinstein Colby Polymer Physics
    Surfactant Science
    Kittel and Kroemer
    Adamson Physical Chem of Surfaces
    Hiemenz Surface Chemistry 1997
    Surfaces Israelachvili
    Soft Interfaces de Gennes
    Industrial Crystallization from Solution Mersman
    MOF Synthesis, Structure and a few Applications 2018
    Gopal Specific Heat at Low T
    Dove Lattice Dynamics
    Dove Structure and Dynamics Chapters 8 and 9 heat capacity
    Kittel 2005
    Hill Statistical Thermodynamics 1960
    Guggenheim Mixtures
    Theory of Simple Liquids with Applications to Soft Matter Hansen & McDonald 2013
    Theory of Simple Liquids 2006
    A Chemist's Guide to Density Functional Theory
    Simple Density Functional Theory
    Lupis Chemical Thermodynamics of Materials
    Atkins Physical Chemistry
    Landau and Binder Monte Carlo Methods
    Particle Methods for Multiscale Physics
    Simulation Methods for Polymers
    Frenkel and Smit Materials Simulations
    Friedricksen Simulation Textbook
    Joshner Dielectric Relaxation
    Experimental Thermodynamics Single Phase; Multiple Phases
    Microcalorimetry in Biology
    Clathrate hydrates of natural gases
    Aerosol Science
    Molecular Theory of Solutions Ben-Naim
    Roe Xray and Neutron for Polymers
    Cullity X-ray Diffraction
    Gregg Sing Adsorption Surface Area
    Keller Staudt Gas Adsorption 2005
    Cotton Inorganic Chemistry
    Housecroft Inorganic Chemistry
    Physics of Condensed Matter Misra
    Data Management Plan
    Electrochemistry
    Electrochemical Equilibria
    Born Huang Heat Capacity and Mechanics
    Mechanical Constituitive Equations

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    Entropy .

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