Invited Presentations
Keynote Session
Daan Frenkel
The future of Simulation is not what it used to be
Berend Smit
Reverse Coarse Graining: Designing Materials that Work
Modeling and Simulation of Biological Systems
David Baker
From Prediction of Structure to Design of Function
Charles Brooks
Constant pH Molecular Dynamics
Shaoyi Jiang
Molecular Understanding of Protein-surface Interactions
Linking Process Scale Simulation and Molecular Simulation
Linda Broadbelt
Discovery through Complex Reaction Networks
Dion Vlachos
Hierarchical Multiscale Modeling and Control of Nanomaterials
Simulating Rare Events
Baron Peters
Giovanni Ciccotti
Minimum Free Energy Path by the String Method
Phillip Geissler
Taming and Exploiting Chaos in Order to Effectively Simulate Long Trajectories
Soft Materials and Complex Fluids
J. Ilja Siepmann
Structure, Solvation, and Phase Equilibria in Hydrogen-bonding Systems
Clare McCabe
A Molecular Based Approach to Modeling Complex Fluids
Lev Gelb
Industrial Applications of Simulation-Based Engineering and Science
Caroline Mellot-Draznieks
Simulation Strategies Versus Experiment in Hybrid Organic-Inorganic Frameworks
Shinichiro Nakamura
Herve’ Toulhoat
Future and Emerging Computer Architectures for Molecular Simulation: Towards Petascale Simulation
Klaus Schulten
Large-size, Long-time, Molecular Dynamics Simulations on a Budget
David Shaw
Millisecond-Long Molecular Dynamics Simulations of Proteins on the Anton Machine
George Karniadakis
Multiscale Modeling of the Human Arterial Tree
Poster Session I
Poster ID
I-1
Simulations of coarse-grained cellulose 1-beta
Antti-Pekka Hynninen, James F. Matthews, Michael F. Crowley, Mark R. Nimlos
I-2
Modelling the dissolution of cellulose in ionic liquids
Jussi Polvi, Tommi T. Jarvi, Emppu Salonen, Kai Nordlund
I-3
MD Simulations of Ionic Liquids: Relations Between Ion Tranport, Thermodynamics and Ion Size
Oleg Borodin
I-4
Static and dynamical properties of ionic liquids
T. Koishi and S. Fujikawa
I-5
Edward J. Maginn and Saivenkataraman Jayaraman
I-6
A.A. Skelton, D. J. Wesolowski and P.T. Cummings
I-7
Novel Lubrication Schemes for Silicon-Based Microelectromechanical Devices
Ben Lewis, Jose L. Rivera, Oleg A. Mazyar, Steve Vilt, G. Kane Jennings and Clare McCabe
I-8
Molecular Dynamics Studies of Friction in Alkylsilane and Hydroxyalkylsilane Coated MEMs Devices
Jose L. Rivera, Oleg Mazyar, Ben Lewis, G. Kane Jennings and Clare McCabe
I-9
Molecular dynamics study for a novel AFM application
Dimitrios Argyris and Alberto Striolo
I-10
Dynamics and Energetics of Protein Adsorption Processes
Jason Hower, Yi He, and Shaoyi Jiang
I-11
Reversible stretching of a short peptide using parallel adaptive biasing force simulations
K. Minoukadeh, C. Chipot, T. Lelievre
I-12
Wetting transition of a nanocluster deposited on a solid surface
Kuniyasu Saitoh, Hisao Hayakawa
I-13
Molecular modeling of the cytochrome c on a gold surface
Magdalena Siwko
I-14
Molecular Simulation Studies of Low Friction and Biocompatible Zwitterionic Surfaces
Yi He, Rahul Bhowmik and Shaoyi Jiang
I-15
Simulation studies of the properties of lung surfactant monolayer-bilayer aggregates
Svetlana Baoukina and D. Peter Tieleman
I-16
Thereza A. Soares, Roberto D. Lins and T.P. Straatsma
I-17
Molecular dynamics study of lipid bilayer modeling plasma membrane of normal/leukemic lymphocytes
Yoshimichi Andoh and Susumu Okazaki
I-18
Abhishek Jain, R. K. Agrawal
I-19
Joshua A. Anderson
I-20
Development of numerical integration scheme and application to molecular dynamics simulations
Ikuo Fukuda, Severine Queyroy, and Haruki Nakamura
I-21
The self-referential method for calculating crystal free energies
Martin Sweatman
I-22
Christopher P. Calderon
I-23
Collective variables in finding transition pathways
Ruijun Zhao
I-24
Modelling beyond manual intervention -- Approach routes to a most useful molecular description
Astrid Maaß, Marco Huelsmann, Thorsten Koeddermann, Dirk Reith
I-25
ESPResSo++: Extensible Simulation Package for Research on Soft matter
J. Halverson, A. Arnold, T. Brandes, O. Lenz, D. Reith, A. Schueller, and T. Stuehn
I-26
Optimizing Monte Carlo Simulations by Using Transition Probability Data
Charlles R. A. Abreu
I-27
Martin Horsch and Jadran Vrabec
I-28
Molasses Tail in Two Dimensions
M. Isobe and B. J. Alder
I-29
Brian Morrow and Alberto Striolo
I-30
A simple potential for graphene-fluid interactions
Xiongce Zhao
I-31
Graphene Sheets-Oil Nanocomposites: Equilibrium and Transport Properties from Molecular Simulation
Deepthi Konatham and Alberto Striolo
I-32
Atomistic Simulations of CO2 and N2 Diffusion in Siliceous Zeolites
David Selassie, Colin Russell, Henry Heitzer, Lindsey Madison and Daniela Kohen
I-33
Allison Dickey, David Dubbeldam, John J. Low, Randall Q. Snurr
I-34
Investigation of Metal Sites within Metal-Organic Frameworks for Oxidation Catalysis
Patrick Ryan, Linda J. Broadbelt, and Randall Q. Snurr
I-35
Sebastiao M. P. Lucena, Luis F. A. Frutuoso, Pedro F. G. Silvino and Celio L. Cavalcante Jr.
I-36
Sergey M. Melnikov and Andreas Seidel-Morgenstern
I-37
Porous Carbon Characterization Experiment and Theory: Top Down and Bottom Up
Alex Balboa, Margaret M. Hurley, John K. Brennan, Keith E. Gubbins, and Jeremy Palmer
I-38
Modelling gas adsorption on zeolite-like metal organic frameworks
Javier Perez-Pellitero, Hedi Amrouche, Flor Sipertstein, Carlos Nieto-Draghi, G. Pirngruber, Eric Llido, Sandrine Carl, Delphine Bazer-Bachi, and Nicolas Bats
I-39
Evaluation of the BET Method for Determining Surface Areas of Ultra-Microporous MOFs and Zeolites
Youn-Sang Bae, A. Ozgur Yazayd?n, and Randall Q. Snurr
I-40
Niels Hansen, Till Bruggemann, Rajamani Krishna, Frerich J. Keil, Alexis T. Bell
I-41
H. Strübing, D. Willitts, P. Karamertzanis, A. Galindo, D. G. Blackmond, E. N. Pistikopoulos, C. S. Adjiman
I-42
Alok Jain and Ramasubbu Sankararamakrishnan
I-43
Hydrogen abstraction from hydrocarbons: modeling of activation energies and pre-exponential factors
Maarten K. Sabbe, Aaron G. Vandeputte, Marie-Françoise Reyniers, Michel Waroquier, and Guy B. Marin
I-44
Ionic Hydration from Born-Oppenheimer Molecular Dynamics Simulations of Clusters
Nuno Galamba
I-45
Ab initio modeling of the elementary reactions during thermal decomposition of polysulfides
Aaron G. Vandeputte, Marie-Francoise Reyniers and Guy B. Marin
I-46
Thermodynamics and Kinetics of in situ Nitroxide Mediated Polymerization
L. Bentein, M.-F. Reyniers, G.B. Marin
I-47
Origins of Autoacceleration in L-proline-assisted Aldol-type Reactions
Ivan A Konstantinov and Linda J. Broadbelt
I-48
Phillip R. Westmoreland and Nicole Labbe
I-49
Simulation of chemical reaction by the generalized ensemble method
Takehiro Nagasima, Tomoyuki Kinjo, Shi-aki Hyodo
I-50
Model Order Reduction and Compressive Sampling
John Sidles
Poster Session II
Poster ID
II-1
Bulk and Interfacial Behavior in Polymer-Nanoparticle Melts
Amalie Frischknecht
II-2
Entropy stabilized quasicrystalline-like arrangements of spherical micelles
Christopher R. Iacovella, Aaron S. Keys and Sharon C. Glotzer
II-3
Molecular dynamics simulation study of the role of nanometer scale structure on interfacial energy
Hao Jiang, Chetana Singh, Pradip K. Ghorai, Jeffrey J. Kuna, Kislon Voitchovsky, Steve Mwenifumbo, Molly M. Stevens, Francesco Stellacci, and Sharon C. Glotzer
II-4
SDS Surfactants on Carbon Nanotubes: Aggregate Morphology
Naga Rajesh Tummala and Alberto Striolo
II-5
A Molecular Dynamics Study of SDS and C12E6 Surfactants at the Silica-Water and Air-Water Interfaces
Liu Shi, Naga Rajesh Tummala, and Alberto Striolo
II-6
K. Fujimoto, M. Kitabata, N. Yoshii, and S. Okazaki
II-7
Characterizing Structure in Particle Systems Using Shape-Matching
Aaron S. Keys, Christopher R. Iacovella and Sharon C. Glotzer
II-8
Monte Carlo Simulation of Dense Packings of Hard Tetrahedra
Amir Haji-Akbari, Michael Engel, Aaron S Keys, Xiaoyu Zhang, Rolfe Petschek, Peter Palffy-Muhoray, Sharon C Glotzer
II-9
Structure and reactivity of Iron Oxide Nanoparticles
Cynthia Lo
II-10
Ordering of Nanoparticles Mediated by End-Functionalized Triblock Copolymers
Rastko Sknepnek, Joshua A. Anderson, Monica H. Lamm, Joerg Schmalian, and Alex Travesset
II-11
The Impact of Polydispsersity on the Tethereed Nanosphere Phase Diagram
Carolyn L. Phillips, Christopher R. Iacovella and Sharon C. Glotzer
II-12
A new method for developing design strategies for patchy particle self-assembly
Eric Jankowski and Sharon C. Glotzer
II-13
Entropic Stabilization of Superstructures with Isotropic Particles
Michael Engel
II-14
Arthi Jayaraman
II-15
Simulations of the self-assembly of CdTe nanoparticles into large pitch helices
Aaron T. Santos, Sudhanshu Srivastava, Nicholas A. Kotov, and Sharon C. Glotzer
II-16
Ordered striped patterns on nanocylinders: A simulation study
Chetana Singh and Sharon C. Glotzer
II-17
Assembly of Binary Colloidal Crystals
S. Teich-McGoldrick, J. Kieffer, M.J. Solomon, S. C. Glotzer
II-18
Harish Vashisth and Cameron F. Abrams
II-19
Molecular simulations of organically modified clays. The cut-sphere model and electrostatics.
Rui P. S. Fartaria and Martin B. Sweatman
II-20
Karl N. Kirschner, Kathrin Heikamp, Dirk Reith, and Astrid Maaß
II-21
John K. Brennan and Martin Lisal
II-22
Paola Posocco, Maurizio Fermeglia and Sabrina Pricl
II-23
A.V. Kazantsev, P.G. Karamertzanis, C.S. Adjiman, C.C. Pantelides
II-24
Computational Prediction of Effects of Pressure on Organic Crystal Structure
A.V. Kazantsev, P.G. Karamertzanis, C.S. Adjiman, C.C. Pantelides
II-25
Honggang Zhao
II-26
A Force Field with Complete Coverage
Huai Sun
II-27
Jindal K. Shah, Edward J. Maginn
II-28
Evaluation of criticality from molecular models using the virial equation of state
Andrew J. Schultz, Katherine R. Schadel, Hye Min Kim, and David A. Kofke
II-29
Topological Modeling of Proton Hopping on Hydrogen Bond Network in Liquid Water
Masaomi Hatakeyama, Tomoyuki Kinjo, Shiaki Hyodo.
II-30
Accurate Kirkwood-Buff Integrals from Molecular Dynamics Simulations
R. Wedberg, J.P. O'Connell, G.H. Peters, J. Abildskov
II-31
Yow-Lin Huang, JungHan Kim, Gerhard Herres, and Jadran Vrabec
II-32
Computer simulation study of nematic nanodroplets
J. M. Romero-Enrique, L. F. Rull, and A. Fernandez-Nieves
II-33
Critical properties of fluids in nanopores: Crossover from 3D to 2D
Jayant K. Singh
II-34
Nadia Sellami and Dr. Michael M. Micci
II-35
Compelling evidence for fluid-solid transition of nanoconfined fluids
Hugh Docherty and Peter T. Cummings
II-36
Simulations of Slow Dynamic Processes in Nanoconfined Aqueous Solutions
Lukas Vlcek, Eugene Mamontov, David R. Cole, David J. Wesolowski, and Peter T. Cummings
II-37
Monte Carlo simulation of interfacial properties of water and carbon dioxide under confinement
J. M. Miguez, D. Gonzalez-Salgado, J. L. Legido, M. M. Pineiro
II-38
Path Sampling Calculation of Methane Diffusivity in Natural Gas Hydrates
Baron Peters, Nils E.R.Zimmermann, Gregg T. Beckham, Jeff W. Tester, and B. L. Trout
II-39
Utilization of Molecular Simulations in Aerospace Materials: Molecular Dynamics Simulations of Thermoset Resins
Andrea Robben
II-40
Novel Hydrogen-rich Crystalline Compounds for Hydrogen Storage
Maaike C. Kroon, Hugh Docherty, Peter T. Cummings, Cor J. Peters, Geert-Jan Witkamp and Wendy L. Mao
II-41
Discontinuous Molecular Simulations for Computing Excess Entropy of Polymer Solutions
Amir Vahid, Neil H. Gray, and J. Richard Elliott
II-42
Mark A. Plummer and Scott M. Plummer
II-43
Sabrina Pricl, Paola Posocco, Giovanni Maria Pavan, Maurizio Fermeglia, Giulio Scocchi1, Anastasia Malek, Marek Maly, Andrea Danani, Carlo Catapano, Ling Peng, Dave K. Smith
II-44
Amino acid co-evolution: Evolutive restriction of the structure and function of plant profilin.
Lucio Montero Valenzuela, Gabriel Guillen, Federico Sanchez.
II-45
Velocity inversion in a cylindrical Couette flow
Sangrak Kim
II-46
Intelligent Design of Energetic Materials
Margaret Hurley
II-47
Rational Organic Semiconductors Materials Design One Screensaver at a Time
Roel S. Sanchez-Carrera, Joshua Schrier, Sule Atahan, Leslie Vogt, Roberto Amaya-Olivares, and Alan Aspuru-Guzik
II-48
Atomistic Modeling of Tin Surface and Grain Boundary Diffusion
Michael S. Sellers, Andrew J. Schultz, Cemal Basaran, and David A. Kofke
II-49
Simulation of Epitaxial Regrowth of Doped Silicon
Scott Dunham, Haoyu Lai, Joo-Chul Yoon