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Symposium TC1 : In Silico Materials Chemistry

2016-11-29   Show All Abstracts

Symposium Organizers

De-en Jiang, University of California, Riverside
Maria Chan, Argonne National Laboratory
Qiang Sun, Peking Univ
Adri van Duin, Pennsylvania State University
TC1.1: Solar, Phonon and Excited States
Session Chairs
De-en Jiang
Qiang Sun
Tuesday AM, November 29, 2016
Hynes, Level 3, Room 305

8:30 AM - *TC1.1.01
Optimizing Solar Interfaces from First Principles—In Search for Descriptors

Giulia Galli 1

1 University of Chicago Chicago United States

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9:00 AM - TC1.1.02
Design of Grain Boundary Segregated Dopants in CdTe for Improved Photovoltaic Efficiency

Fatih Sen 1 , Tadas Paulauskas 2 , Ce Sun 3 , Christopher Buurma 2 , Moon Kim 3 , Sivalingam Sivananthan 2 , Robert Klie 2 , Maria Chan 1

1 Argonne National Laboratory Lemont United States, 2 University of Illinois at Chicago Chicago United States, 3 University of Texas Dallas Richardson United States

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9:15 AM - *TC1.1.03
Electronic and Dynamical Characteristics of Nitrogen-Vacancy Containing Nanodiamonds

Xiaosong Li 1 , Alessio Petrone 1

1 University of Washington Seattle United States

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9:45 AM - TC1.1.04
Many Body Perturbation Theory on Lead Candidates for High-Performance Organic Photovoltaic

Nicolas Dardenne 1 , Steven Lopez 2 , Alan Aspuru-Guzik 2 , Xavier Blase 3 , Geoffroy Hautier 1 , Jean-Christophe Charlier 1 , Gian-Marco Rignanese 1

1 Institute of Condensed Matter and Nanosciences Université Catholique de Louvain Louvain-La-Neuve Belgium, 2 Aspuru-Guzik Group, Department of Chemistry and Chemical Biology Harvard University Cambridge United States, 3 Institut Néel Centre National de la Recherche Scientifique and Université Grenoble Alpes Grenoble France

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10:00 AM - *
Break

10:30 AM - TC1.1.05
Ab-Initio Thermodynamic Properties of Mixed-Halide Hybrid Perovskites for Photovoltaic Application

Federico Brivio 1 , Clovis Caetano 4 , Aron Walsh 1 2 3

1 University of Bath Bath United Kingdom, 4 Universidade Federal da Fronteira Sul Realeza Brazil, 2 Department of Materials Science and Engineering Global E3 Institute Seul Korea (the Republic of), 3 Imperial College London United Kingdom

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10:45 AM - *TC1.1.06
Strong Electron-Phonon Coupling and Ab Initio Theory of Heat Transport—Concepts and Calculations

Matthias Scheffler 1 2 3

1 Fritz-Haber-Institut der MPG Berlin Germany, 2 Materials Department University of California at Santa Barbara Santa Barbara United States, 3 Department of Chemistry and Biochemistry University of California at Santa Barbara Santa Barbara United States

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11:15 AM - TC1.1.07
Polaron Pair Formation and Dynamics in a Oligothiophene Model Explored by Coupling Ehrenfest Dynamics and Time-Resolved Vibrational Analysis

Greta Donati 1 2 , David B. Lingerfelt 1 , Alessio Petrone 1 , Nadia Rega 2 3 , Xiaosong Li 1

1 Chemistry University of Washington Seattle United States, 2 Department of Chemical Sciences Universita' degli Studi di Napoli quot;Federico IIquot; Napoli Italy, 3 Center for Advanced Biomaterials for Healthcare Italian Institute of Technology Napoli Italy

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11:30 AM - TC1.1.08
A Low Upper Efficiency Limit to Photoelectrochemical Water Splitting

Jun-Wei Luo 1 , Ling-ju Guo 2 , Shu-Shen Li 1 , Su-Huai Wei 3

1 Institute of Semiconductors, Chinese Academy of Sciences Beijing China, 2 The National Center for Nanoscience and Technology Beijing China, 3 Beijing Computational Science Research Center Beijing China

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11:45 AM - TC1.1.09
Quantum Yields Made Easy—Towards an Evaluation of Non-Radiative Rates

Alexander Kohn 1 , Zhou Lin 1 , James Shepherd 1 , Troy Van Voorhis 1

1 Massachusetts Institute of Technology Cambridge United States

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TC1.2: Batteries and Oxides
Session Chairs
Maria Chan
Qiang Sun
Tuesday PM, November 29, 2016
Hynes, Level 3, Room 305

1:30 PM - TC1.2.01
Probing the Structural and Stress Evolution of Lithium-Sulfur Cathodes During Lithiation and Delithiation Cycles

Mingchao Wang 1 , Shangchao Lin 1

1 Department of Mechanical Engineering, Materials Science and Engineering Program Florida State University Tallahassee United States

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1:45 PM - *TC1.2.02
In Silico Materials Structure Discovery in Partnership with Emerging In Situ Characterization Tools

Mark Hybertsen 1

1 Brookhaven National Laboratory Upton United States

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2:15 PM - TC1.2.03
Ab Initio Prediction of Phase Selection in MnO 2 Framework Structures through Alkali Intercalation in Aqueous Conditions

Daniil Kitchaev 1 , Stephen Dacek 1 , Wenhao Sun 1 2 , Gerbrand Ceder 1 2 3

1 Massachusetts Institute of Technology Cambridge United States, 2 Lawrence Berkeley National Laboratory Berkeley United States, 3 University of California, Berkeley Berkeley United States

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2:30 PM - *TC1.2.04
First Principles Statistical Mechanics for Electrochemical Energy Storage

Anton Van der Ven 1 , Max Radin 1 , Julija Vinckeviciute 1 , John Thomas 1 , Brian Puchala 2

1 University of California, Santa Barbara Santa Barbara United States, 2 University of Michigan Ann Arbor United States

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3:00 PM -
BREAK

3:30 PM - *TC1.2.05
Reactive Force Field Paradigm for Design of Anodes and Electrolytes of Li-Ion Batteries

Sang Soo Han 1

1 Korea Institute of Science and Technology Seoul Korea (the Republic of)

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4:00 PM - TC1.2.06
Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory

Ryan Jacobs 1 , Dane Morgan 1 , John Booske 1

1 University of Wisconsin-Madison Madison United States

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4:15 PM - *TC1.2.07
Computational Design of Metastable Functional Materials via Defects and Alloying

Stephan Lany 1

1 National Renewable Energy Laboratory Golden United States

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4:45 PM - TC1.2.08
Defect Engineering in LaCrO 3 to Develop a p-Type Semiconducting Oxide

Ailbhe Gavin 1 , Graeme Watson 1

1 Trinity College Dublin Dublin Ireland

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TC1.3: Poster Session
Session Chairs
Tuesday PM, November 29, 2016
Hynes, Level 1, Hall B

8:00 PM - TC1.3.01
Formation of Films at the Surface of Li Metal Anode of Li-S Batteries

Samuel Bertolini da Silva Oliveira 1 , Perla Balbuena 1

1 Texas Aamp;M University College Station United States

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8:00 PM - TC1.3.02
Predicting the Effects of Rare-Earth Doping on the Electrical Stability of Barium Titanate in Capacitors

Robyn Ward 1 , Colin Freeman 1 , Derek Sinclair 1 , John Harding 1

1 Department of Materials Science and Engineering University of Sheffield Sheffield United Kingdom

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8:00 PM - TC1.3.03
Solar Mineralogy—Earth-Abundant Semiconductors for Photovoltaics

Lucy Whalley 1 , Suzanne Wallace 1 2 , Daniel Davies 1 2 , Keith Butler 1 , Jarvist Frost 1 , Aron Walsh 1

1 Imperial College London London United Kingdom, 2 Chemistry University of Bath Bath United Kingdom

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8:00 PM - TC1.3.04
Self-Assembly of Amphiphilc DNA Materials—Insights from Multi-Scale Simulation

Jessica Nash 1 , Yaroslava Yingling 1

1 North Carolina State University Raleigh United States

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8:00 PM - TC1.3.05
DPD Methodology Development for DNA Micelle Self-Assembly and Network Formation

Thomas Deaton 1 , Nan Li 1 , Yaroslava Yingling 1

1 North Carolina State University Raleigh United States

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8:00 PM - TC1.3.06
Exploration of Confined Polymer Microstructures Using a High Throughput Computational Platform

Jonathan Green 1 , David Ackerman 1 , Baskar Ganapathysubramanian 1

1 Mechanical Engineering Iowa State University Ames United States

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8:00 PM - TC1.3.07
Insights into Fullerene Solvation Environment from Molecular Dynamics Simulations

James Peerless 1 , Hunter Bowers 1 , Albert Kwansa 1 , Yaroslava Yingling 1

1 Department of Material Science and Engineering North Carolina State University Raleigh United States

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8:00 PM - TC1.3.08
The Role of Graphene Oxidation on Physisorption of Biomolecules Using Computational Modeling

Hoshin Kim 1 , Barry Farmer 1 , Yaroslava Yingling 1

1 North Carolina State University Raleigh United States

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8:00 PM - TC1.3.09
Dynamics of Point Defect Diffusion and Agglomeration at an Al/SiO 2 Interface

Guanchen Li 1 , Michael von Spakovsky 1 , Celine Hin 1 2

1 Department of Mechanical Engineering Virginia Tech Blacksburg United States, 2 Department of Material Science and Engineering Virginia Tech Blacksburg United States

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8:00 PM - TC1.3.10
Comparative Study of the Structural, Electronic and Thermoelastic Properties of SiO2 and Si(NH)2 from First Principles

Narges Masoumi 1 , George Wolf 1 , Andrew Chizmeshya 1

1 School of Molecular Sciences Arizona State University Tempe United States

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8:00 PM - TC1.3.11
Modelling LaGaO3 for Solid Oxide Fuel Cell Electrolytes

Aoife Lucid 1 , Graeme Watson 1

1 School of Chemistry and CRANN Trinity College Dublin Dublin Ireland

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8:00 PM - TC1.3.12
All-Atom Molecular Dynamics Simulations of Functionalized Gold Nanoparticles in Different Solvent Environments—Partial Charge Quality

Albert Kwansa 1 , Yaroslava Yingling 1

1 Materials Science and Engineering North Carolina State University Raleigh United States

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8:00 PM - TC1.3.13
Mechanical Properties of Structure II Gas Hydrates Using Density Functional Theory

Thomas Vlasic 1 , Phillip Servio 1 , Alejandro Rey 1

1 McGill University Montreal Canada

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8:00 PM - TC1.3.14
A Robust and Automatic Local Environment Detection Approach for Solids and Its Use in Data Mining of Large Scale Materials Data Sets

Geoffroy Hautier 3 , David Waroquiers 3 , Gian-Marco Rignanese 3 , Cathrin Welker-Nieuwoudt 1 , Rute Andre 1 , Stephan Schenk 1 , Peter Degelmann 1 , Robert Glaum 2 , Xavier Gonze 3

3 Université Catholique de Louvain Louvain-la-Neuve Belgium, 1 BASF Ludwigshafen Germany, 2 Bonn University Bonn Germany

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8:00 PM - TC1.3.15
Descriptor Identification for Materials Properties Using Genetic Programming—A Study of Dielectric Breakdown Strength

Fenglin Yuan 1 , Ramamurthy Ramprasad 2 , Tim Mueller 1

1 Materials Science and Engineering Johns Hopkins University Baltimore United States, 2 Materials Science and Engineering University of Connecticut Storrs United States

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8:00 PM - TC1.3.16
First-Principles Calculations of Crystal Structures and Stability in the Bi-Te Solid Solution System

Kazuki Shitara 1 2 , Akihide Kuwabara 1 2 , Hiroki Moriwake 1 2

1 Nanostructure Research Laboratory Japan Fine Ceramics Center Nagoya Japan, 2 Center for Material Research by Information Integration National Institute for Materials Science Tsukuba Japan

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2016-11-30   Show All Abstracts

Symposium Organizers

De-en Jiang, University of California, Riverside
Maria Chan, Argonne National Laboratory
Qiang Sun, Peking Univ
Adri van Duin, Pennsylvania State University
TC1.4: Multiscale Modeling
Session Chairs
Qiang Sun
Adri van Duin
Wednesday AM, November 30, 2016
Hynes, Level 3, Room 305

8:30 AM - *TC1.4.01
Modelling Clay-Polymer Nanocomposites Using a Multiscale Approach

Peter Coveney 1 , James Suter 1

1 University College London London United Kingdom

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9:00 AM - TC1.4.02
Multiscale Approach to Modeling Reactive Transport from First Principles

Maria Sushko 1 , Kevin Rosso 1 , Stephen Bruemmer 1

1 Pacific Northwest National Laboratory Richland United States

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9:15 AM - *TC1.4.03
Application of Stochastic Surface Walking for Structure Determination and Pathway Searching

Zhipan Liu 1

1 Department of Chemistry, Fudan University Shanghai China

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9:45 AM - TC1.4.04
Hydrogen Recombination Rates on Silica from Reactive Force Fields and Transition State Theory

Kyle Mackay 1 , Harley Johnson 1 , Jonathan Freund 1

1 Mechanical Science and Engineering University of Illinois at Urbana Champaign Champaign United States

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10:00 AM - *
Break

10:30 AM - TC1.4.05
Insilico Design of Bone Tissue Engineering Scaffolds through Multiscale Modeling

Dinesh Katti 1 , Anurag Sharma 1 , Kalpana Katti 1

1 North Dakota State University Fargo United States

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10:45 AM - TC1.4.06
Nanoscience Applied to Oil Recovery and Mitigation—A Multiscale Computational Approach

Caetano Miranda 1

1 Universidade de São Paulo São Paulo Brazil

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11:00 AM - *TC1.4.07
Friction and Adhesion in Aqueous Environment

Izabela Szlufarska 1 , Yun Liu 2 , Kai Huang 4 , Kaiwen Tian 3 , Nitya Gosvami 3 , David Goldsby 3 , Robert Carpick 3

1 University of Wisconsin Madison United States, 2 Massachusetts Institute of Technology Boston United States, 4 Northwestern University Evanston United States, 3 University of Pennsylvania Philadelphia United States

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11:30 AM - TC1.4.08
General Atomistic Approach for Modeling Metal-Semiconductor Interfaces Using Density Functional Theory and Non-Equilibrium Green's Functions

Daniele Stradi 1 , Umberto Martinez Pozzoni 1 , Anders Blom 1 , Mads Brandbyge 2 , Kurt Stokbro 1

1 QuantumWise Copenhagen Denmark, 2 DTU Nanotech Center for Nanostructured Graphene Copenhagen Denmark

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11:45 AM - TC1.4.09
Multiscale Modelling of Stress Effects on Magnetism at Interfaces

Colin Freeman 1 , Julian Dean 1 , Alex Wynn 1

1 University of Sheffield Sheffield United Kingdom

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TC1.5: Machine Learning and High Throughput
Session Chairs
Maria Chan
De-en Jiang
Wednesday PM, November 30, 2016
Hynes, Level 3, Room 305

1:30 PM - TC1.5.01
Leveraging Machine Learning Techniques to Model Gold Nanoclusters

Alper Kinaci 1 , Badri Narayanan 1 , Spencer Hills 1 , Fatih Sen 1 , Michael Davis 1 , Stephen Gray 1 , Subramanian Sankaranarayanan 1 , Maria Chan 1

1 Argonne National Laboratory Argonne United States

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1:45 PM - *TC1.5.02
The Learning Aspect of Machine Learning for Molecular Materials Design

Alan Aspuru-Guzik 1 , Steven Lopez 1

1 Harvard University Cambridge United States

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2:15 PM - TC1.5.03
Rational Design of Polymer Dielectrics via First Principles Computations and Machine Learning

Arun Kumar Mannodi Kanakkithodi 1 , Huan Tran 1 , Rampi Ramprasad 1

1 University of Connecticut Storrs United States

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2:30 PM -
Break

3:30 PM - *TC1.5.04
Accelerating Material Discovery—A Cognitive Approach Based on Molecular Simulations and Large Scale Data Analytics

Teodoro Laino 1 , Valery Weber 1 , Matthieu Mottet 1 , Peter Staar 1 , Ivano Tavernelli 1 , Costas Bekas 1 , Alessandro Curioni 1

1 IBM Research - Zurich Rueschlikon Switzerland

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4:00 PM - TC1.5.05
High-Throughput Prediction of Finite Temperature Compound Gibbs Formation Energies

Christopher Bartel 1 , Ann Deml 3 2 , Samantha Miller 1 , John Rumptz 1 , Alan Weimer 1 , Stephan Lany 2 , Charles Musgrave 1 , Vladan Stevanovic 3 2 , Aaron Holder 2 1

1 University of Colorado Boulder Boulder United States, 3 Colorado School of Mines Golden United States, 2 National Renewable Energy Laboratory Golden United States

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4:15 PM - TC1.5.06
Fast and Accurate Predictions of Covalent Bonds in Chemical Space

Kuang-Yu Chang 2 3 , Stijn Fias 1 , Raghunathan Ramakrishnan 2 3 , O. Anantole von Lilienfeld 2 3 1

2 Department of Chemistry University of Basel, Institute of Physical Chemistry Basel Switzerland, 3 National Center for Computational Design and Discovery of Novel Materials Basel Switzerland, 1 General Chemistry Free University Brussels Brussels Belgium

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4:30 PM - *TC1.5.07
Combining High-Throughput Computing and Statistical Learning to Develop and Understand New Thermoelectric Compounds

Anubhav Jain 1 , Umut Aydemir 2 , Hong Zhu 3 , Jan Pohls 4 , Saneyuki Ohno 2 , Francesco Ricci 5 , Guodong Yu 5 , Wei Chen 1 , Zachary Gibbs 2 , Mary Anne White 4 , Kristin Persson 1 , Gerbrand Ceder 1 , Geoffroy Hautier 5 , G. Snyder 2

1 Lawrence Berkeley National Laboratory Berkeley United States, 2 Northwestern University Evanston United States, 3 Shanghai Jiao Tong University Shanghai China, 4 Dalhousie University Halifax Canada, 5 Universite Catholique de Louvain Louvain-la-neuve Belgium

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2016-12-01   Show All Abstracts

Symposium Organizers

De-en Jiang, University of California, Riverside
Maria Chan, Argonne National Laboratory
Qiang Sun, Peking Univ
Adri van Duin, Pennsylvania State University
TC1.6: Catalysis and Nano
Session Chairs
Maria Chan
Adri van Duin
Thursday AM, December 01, 2016
Hynes, Level 3, Room 305

9:00 AM - TC1.6.01
Computational Design of Surface Chemical Composition for Optimization of Alloy Nanomaterial Properties

Guofeng Wang 1

1 University of Pittsburgh Pittsburgh United States

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9:15 AM - *TC1.6.02
First Principles Studies of The Structural and Electrocatalytic Properties of Ultrathin (Oxy)Hydroxide Films on Precious Metal Substrates

Jeffrey Greeley 1 , Zhenhua Zeng 1 , Joseph Kubal 1 , Hee-Joon Chun 1

1 Purdue University W Lafayette United States

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9:45 AM - TC1.6.03
CoP for Hydrogen Evolution—Implications from Hydrogen Adsorption

Guoxiang Hu 1 , Qing Tang 1 , De-en Jiang 1

1 Chemistry University of California, Riverside Riverside United States

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10:00 AM - *
Break

10:30 AM - TC1.6.04
Metal-Organic Framework Nodes as Supports for Mono and Bimetallic Molecular Catalysts

Varinia Bernales 1 , Laura Gagliardi 1

1 University of Minnesota Minneapolis United States

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10:45 AM - TC1.6.05
Using Graphene-Based Structures for CO2 Conversion

Qiang Sun 1

1 Department of Materials Science and Engineering Peking University Beijing China

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11:00 AM - TC1.6.06
Nonadiabatic Effects and Electronic Excitations during Dissociation on Metal Nanoparticles

Matthew Montemore 1 , Robert Hoyt 1 , Efthimios Kaxiras 1

1 Harvard University Cambridge United States

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11:15 AM - TC1.6.07
Microscopic Study of Dopant Effects in TiO 2 Photocatalyst Using Density Functional Theory Simulations

Seungchul Kim 1 , Heechae Choi 2 1

1 Korea Institute of Science and Technology Seoul Korea (the Republic of), 2 Virtual Lab Seoul Korea (the Republic of)

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11:30 AM - TC1.6.08
Using Dispersion-Corrected Density Functional Theory to Understand the Phase Diagram of Alkanethiolates on Gold

Joakim Lofgren 1 , Henrik Gronbeck 1 , Kasper Moth-Poulsen 1 , Paul Erhart 1

1 Chalmers University of Technology Gothenburg Sweden

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TC1.7: Functional Materials
Session Chairs
De-en Jiang
Adri van Duin
Thursday PM, December 01, 2016
Hynes, Level 3, Room 305

1:30 PM - TC1.7.01
Intrinsic Ferroelectric Switching from First Principles

Shi Liu 2 , Ilya Grinberg 1 , Andrew Rappe 3

2 Carnegie Institution of Washington Washington United States, 1 Bar Ilan University Ramat Gan Israel, 3 Chemistry University of Pennsylvania Philadelphia United States

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1:45 PM - *TC1.7.02
Charge Modulation for Manipulating Material-Gas Interactions—CO2 Capture and H2 Storage

Xin Tan 1 , Hassan Tahini 1 , Sean Smith 1

1 University of New South Wales Sydney Australia

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2:15 PM - *TC1.7.03
Computational Design of Nanostructured Thermoelectrics

Christopher Wolverton 1

1 Department of Materials Science Northwestern University Evanston United States

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2:45 PM - TC1.7.04
First Principles Studies of Diisopropylammonium-Based Molecular-Ferroelectric Crystals

Lydie Louis 1 , Krishna Chaitanya Pitike 1 , Serge Nakhmanson 1 , Shashi Poddar 2 , Stephen Ducharme 2

1 Department of Materials Science and Engineering and Institute of Materials Science University of Connecticut Storrs United States, 2 Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience University of Nebraska-Lincoln Lincoln United States

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3:00 PM - *
Break

3:30 PM - *TC1.7.05
Recent Advances in Penta-Graphene-Like Two-Dimensional Materials

Qian Wang 1

1 Center for Applied Physics and Technology Peking University Beijing China

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4:00 PM - TC1.7.06
Predicting Finite-Temperature Properties of Strongly Anharmonic and Mechanically Unstable Crystals

John Thomas 1 , Anton Van der Ven 1

1 Materials Department University of California, Santa Barbara Santa Barbara United States

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4:15 PM - TC1.7.07
Simulating 3-Hexylthiophene Oligomer Crystal Structures—Towards Predicting Crystal Structures of Organic Semiconductors

Anne Guilbert 1 , Jenny Nelson 1

1 Imperial College London London United Kingdom

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4:30 PM - TC1.7.08
Polydopamine and Eumelanin Molecular Structures Elucidated from Ab Initio Calculations

Chun-Teh Chen 1 , Francisco Martin-Martinez 1 , GangSeob Jung 1 , Markus Buehler 1

1 Massachusetts Institute of Technology Cambridge United States

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4:45 PM - TC1.7.09
Ab Initio Studies of Polar Properties of Tetrafluoropropene/Vinylidene Fluoride Copolymers

Ayana Ghosh 1 , Lydie Louis 1 , Serge Nakhmanson 1 , Asandei Alexandru 1

1 University of Connecticut Storrs United States

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