FOMMS 2015
Tuesday, July 14, 2015
7:00 pm to 10:00 pm
A NON-EQUILIBRIUM APPROACH FOR CALCULATING FREE ENERGIES OF
ATMOSPHERICALLY RELEVANT CLUSTERS
Gabriel Lau, Ian Ford, Patricia Hunt, Erich Müller and George Jackson
(Paper #2)
SELECTIVE REMOVAL OF RADIOACTIVE IONS FROM WATER USING
GRAPHENE OXIDE MEMBRANES
Christopher Williams, James Dix and Paola Carbone
(Paper #3)
DESIGN OF SHAPE-TUNABLE VESICLES
Fikret Aydin, Geetartha Uppaladadium and Meenakshi Dutt
(Paper #4)
A UNIFIED SAFT-γ MIE AND MOLECULAR DYNAMICS SIMULATION
APPROACH FOR COARSE GRAINING CHAIN FLUIDS AND POLYMERS
Sadia Rahman, Olga Lobanova, Carlos Braga, Vasileios Raptis, Erich A. Müller, George
Jackson and Amparo Galindo
(Paper #5)
COAL PYROLYSIS SIMULATION WITH GPU ENABLED REAXFF MD AND A
NOVEL REACTION ANALYSIS TOOL
Xiaoxia Li, Mo Zheng, Junyi Han, Xianjie Qiao, Xiaolong Liu, Mingjie Gao and Li Guo
(Paper #6)
MOLECULAR SIMULATION AND EXPERIMENTAL STUDY ON DIFFUSION OF
VOLATILE ORGANIC COMPOUNDS IN POLYVINYL CHLORIDE
Yun-Feng Mao, Zhuo Li and Wen-Quan Tao
(Paper #7)
MODELING GAS ADSORPTION IN POROUS SOLIDS
Satyanarayana Bonakala and Sundaram Balasubramanian
(Paper #8)

DIRECTED SELF-ASSEMBLY OF BLOCK COPOLYMER THIN FILMS
Arash Nikoubashman, Richard A. Register and Athanassios Z. Panagiotopoulos
(Paper #9)
TEACHING MACHINES TO DESIGN SELF-ASSEMBLING MATERIALS
Andrew Long, Jie Zhang, Steve Granick and Andrew Ferguson
(Paper #10)
PREDICTIVE ABILITIES OF EMBEDDED-ATOM METHOD (EAM) POTENTIALS
DEVELOPED FOR LITHIUM
Joseph Vella, Mohan Chen, Frank Stillinger, Emily Carter, Athanassios Panagiotopoulos and Pablo Debenedetti
(Paper #11)
INTEGRATED MODELING-EXPERIMENTAL ON INTERFACES BETWEEN
CARBON ELECTRODES AND IONIC LIQUIDS
Guang Feng, Jennifer Black, Nina Balke and Peter Cummings
(Paper #13)
MODELING BENZENE HYDROGENATION ON RANEY-NICKEL CATALYST
Robin Chaudret, Sabine Schweizer, Theodora Spyriouni, John Low and Lalitha
Subramanian
(Paper #14)
ACCURATE AND EFFICIENT METHOD FOR COMPUTING DISPERSION
COEFFICIENTS AND POLARIZABILITIES FOR DFT+DISPERSION AND
CLASSICAL ATOMISTIC SIMULATIONS OF ADVANCED MATERIALS
Thomas Manz, Daniel Cole and Nidia Gabaldon Limas
(Paper #15)
PREDICTION OF SALT-RESPONSIVE MORPHOLOGY OF POLYELECTROLYTE-
BASED MATERIALS
Nan K. Li, Ho Shin Kim, William H. Fuss and Yaroslava G. Yingling
(Paper #16)
MOLECULAR MODELING OF NUCLEATION OF CRYSTALS OF IONIC LIQUIDS
IN THE BULK AND NEAR GRAPHITIC SURFACES
Xiaoxia He, Yan Shen, Francisco Hung and Erik Santiso
(Paper #17)
IDENTIFICATION OF ORTHOGONAL SOLVENTS FOR 3D MANUFACTURING
OF ELECTRONICS
Rahul Bhowmik, Michael Durstock, Rajiv Berry and Benjamin Leever
(Paper #18)

THEORY OF CLATHRATE HYDRATES: ROLE OF FLEXIBILITY OF WATER
LATTICE
Srikanth Ravipati and Sudeep N. Punnathanam
(Paper #19)
EFFECT OF MATRIX STRUCTURAL ORDER ON WATER SORPTION BY TRP-
CAGE MINIPROTEINS
Sang Beom Kim, Jeremy Palmer and Pablo Debenedetti
(Paper #20)
SHOCK SIMULATIONS OF SINGLE-SITE COARSE-GRAIN RDX USING THE
DISSIPATIVE PARTICLE DYNAMICS METHOD WITH REACTIVITY
Michael Sellers, Martin Lisal, Igor Schweigert, James Larentzos and John Brennan
(Paper #21)
SCREENING THE NANOPOROUS MATERIALS GENOME FOR
XENON/KRYPTON SEPARATIONS USING MACHINE LEARNING
Cory Simon, Rocio Mercado, Sondre Schnell, Berend Smit and Maciej Haranczyk
(Paper #22)
HIGH-THROUGHPUT SCREENING OF METAL-ORGANIC FRAMEWORKS FOR
CO2 CAPTURE UNDER HIGH HUMIDITY
Song Li, Yongchul Chung and Randall Snurr
(Paper #23)
ANISOTROPIC EFFECTS IN NON-EQUILIBRIUM SELF-ASSEMBLY
Amir Vahid, Fateme S. Emami and Bartosz A. Grzybowski
(Paper #24)
DYNAMICS OF PHOTO SWITCHABLE PATCHY-CHARGED PARTICLES
Fateme S. Emami, Amir Vahid and Bartosz A. Grzybowski
(Paper #25)
PREDICTION OF THE POLYMORPHS OF FLUFENAMIC ACID USING THE
CRYSTALPREDICTOR AND CRYSTALOPTIMIZER ALGORITHMS
Isaac Sugden, Claire Adjiman and Costas Pantelides
(Paper #26)
EVALUATION OF MONOCLINIC HFO2 GRAIN BOUNDARIES USING
MOLECULAR DYNAMICS
Jennifer Wohlwend, Patrick Shamberger, Ajit Roy and Andrey Voevodin
(Paper #27)

SIGMA1 RECEPTOR, SUPPORTING OR LEADING ACTOR IN THE CANCER
PATHWAY? A MULTIDISCIPLINARY TRANSLATIONAL APPROACH TO
UNVEIL ITS ROLE
Erik Laurini, Valentina Dal Col, Domenico Marson, Maurizio Fermeglia, Maurizio
Romano, Daniele Zampieri, Maria Grazia Mamolo, Carlo Catapano, Bernhard Wuensch and Sabrina Pricl
(Paper #28)
HIERARCHICAL MULTI-SCALE FRAMEWORK FOR MATERIALS MODELING:
EQUATION OF STATE IMPLEMENTATION AND APPLICATION TO A TAYLOR
ANVIL IMPACT TEST OF RDX
Brian Barnes, Carrie Spear, Kenneth Leiter, Richard Becker, Jaroslaw Knap, Martin Lisal and John Brennan
(Paper #29)
INVESTIGATION OF METHODS FOR THE SIMULATION OF CROSS-LINKED
EPOXY NETWORKS AND PROPERTY PREDICTION USING MOLECULAR
DYNAMICS
Vanessa Oklejas and Jason DeJoannis
(Paper #30)
USING METAL-ORGANIC FRAMEWORKS TO TUNE THE CRITICAL POINT OF
A PURE FLUID
Efrem Braun, Joseph Chen, Sondre Schnell, Li-Chiang Lin, Jeffrey Reimer and Berend
Smit
(Paper #31)
SOLVATION BEHAVIOR OF ALCOHOLS IN IONIC LIQUIDS
Daniela Kerlé, Bernd Rathke, Johannes Kiefer and Edward J. Maginn
(Paper #32)
EMPIRICAL FORCE FIELD BASED KINETIC MONTE CARLO FOR MATERIALS
DESIGN
Kaushik Joshi and Santanu Chaudhuri
(Paper #33)
STATIC AND DYNAMIC PROPERTIES OF IMIDAZOLIUM-BASED IONIC
LIQUID-WATER MIXTURES: A MOLECULAR DYNAMICS SIMULATION
STUDY
Takahiro Koishi and Hironori Takeichi
(Paper #34)
CASSANDRA: A MONTE CARLO FRAMEWORK FOR MATERIAL PROPERTY
PREDICTION
Eliseo Marin-Rimoldi, Jindal Shah and Edward Maginn
(Paper #35)

AUTOMATED GLOBAL AND LOCAL OPTIMIZATION METHODS FOR
ATOMISTIC FORCE FIELD DEVELOPMENT
Marco Huelsmann, Andreas Kraemer, Karl Kirschner and Dirk Reith
(Paper #36)
THE MODELING OF ELECTRONIC TRANSPORT IN CARBON NANOTUBE-
METAL-POLYMER COMPOSITE MATERIALS
Sergei Shenogin, Jonghoon Lee, Andrey A. Voevodin and Ajit K. Roy
(Paper #38)
MOLECULAR SIMULATION OF THERMODYNAMIC AND TRANSPORT
PROPERTIES FOR GAS ABSORPTION INTO HYDROPHOBIC POLYMER-LIKE
SOLVENTS: SOLUBILITY, DIFFUSIVITY, SURFACE TENSION AND VISCOSITY
Wei Shi
(Paper #39)
A THERMODYNAMIC MODEL OF AN ADSORBED NATURAL GAS TANK
CONTAINING A METAL-ORGANIC FRAMEWORK ADSORBENT
Hongda Zhang, Pravas Deria, Omar Farha, Joseph Hupp and Randall Snurr
(Paper #40)
UNCOVERING ELEMENTARY REACTIONS IN THE FORMATION OF A METAL-
ORGANIC FRAMEWORK SECONDARY BUILDING UNIT WITH DENSITY
FUNCTIONAL THEORY, SIMULATION, AND KINETICS
David C. Cantu, B. Peter McGrail and Vassiliki-Alexandra Glezakou
(Paper #41)
THERMODYNAMICS OF ADSORPTION AND THE ROLE OF LATERAL
PROTEIN-PROTEIN INTERACTIONS ON THE CONFORMATION AND
ORIENTATION OF SURFACE-BOUND BIOMOLECULES
Kayla Sprenger, Tobias Weidner and Jim Pfaendtner
(Paper #42)
NANOSCALE WETTING ON MOLECULARLY ROUGH SURFACES
Martin Svoboda, Alexandr Malijevský and Martin Lisal
(Paper #44)
A PARTICLE-BASED MESOSCOPIC MODEL FOR SIMULATING ADVECTION-
DIFFUSION-REACTION PROCESSES
Zhen Li, Alireza Yazdani, Alexandre Tartakovsky and George Karniadakis
(Paper #45)

VERY EFFICIENT METHODS FOR EVALUATION OF PROPERTIES OF
CRYSTALLINE PHASES BY MOLECULAR SIMULATION
Dr. Andrew Schultz, Sabry Moustafa and Prof. David Kofke
(Paper #46)
HYDROGENOLYSIS MECHANISM OF FURFURYL ALCOHOL ON RU/RUOX
CATALYST
Alexander Mironenko and Dionisios Vlachos
(Paper #47)
DO BINARY MIXTURES OF IONIC LIQUIDS FORM IDEAL SOLUTIONS? - A
MOLECULAR SIMULATION STUDY
Utkarsh Kapoor and Jindal Shah
(Paper #49)
NONEQUILIBRIUM STUDY OF THE CHEMICAL POTENTIAL ACROSS A
LIQUID-VAPOUR INTERFACE
Carlos Braga, Jordan Muscatello, Gabriel Lau, Erich Muller and George Jackson
(Paper #50)
SIMULATION OF POLYOLEFIN BLEND PHASE BEHAVIOR
Qile Chen, Justine Chu, Timothy Lodge and Ilja Siepmann
(Paper #51)
LEARNING STRUCTURE-PROPERTY RELATIONSHIPS FROM BIG DATA
Mojtaba Haghighatlari, Ching-Yen Shih, Bryan A. Moore and Johannes Hachmann
(Paper #52)
MULTI-SCALE MODELLING OF POLYAMIDE THIN FILMS
Jordan Muscatello, Arash Mostofi, Erich Müller and Adrian Sutton
(Paper #57)
DECOUPLING THE EFFECTS OF HYDROPHOBICITY AND CONFINEMENT
WITHIN NANOPOROUS MATERIALS USED FOR WATER-ALCOHOL
SEPARATION
Chun-Hung Wang and Aurora Clark
(Paper #58)
COMPROMISE OF FOLDING AND BINDING OF INTRINSICALLY DISORDERED
PROTEIN IN EXPLICIT SOLVENT WITH METADYNAMICS SIMULATION
Mengzhi Han, Ji Xu, Ying Ren and Jinghai Li
(Paper #61)
MOLECULAR SIMULATION OF GROWTH MODIFIER SORPTION ON ZEOLITES
Jeremy Palmer
(Paper #62)

SIMILARITY BETWEEN STATISTICAL MECHANICAL SYSTEMS AND ITS
APPLICATION TO INTERMOLECULAR POTENTIAL DEVELOPMENT
Lukas Vlcek and Ariel Chialvo
(Paper #63)
COMPARISON OF FREE ENERGY METHODS FOR FLUIDS AND SOLIDS
Martin Brian Sweatman
(Paper #64)
UNDERSTANDING THE HYDROPHOBIC EFFECT BASED ON THE HYDROGEN-
BOND NETWORK ANALYSIS
Tiecheng Zhou, Abdullah Ozkanlar and Aurora Clark
(Paper #65)
CHROMATOGRAPHY: FROM ATOMS TO COLUMNS
Rebecca Lindsey, Mark Schure, Peter Carr and Ilja Siepmann
(Paper #66)
DEVELOPMENT OF AN IMPROVED INTERMOLECULAR FORCE FIELD FOR
MOS2 ADSORPTION SIMULATIONS
Heath Turner, Vikas Varshney, Christopher Muratore, Rajiv Berry and Gary Leuty
(Paper #67)
ATOMISTIC MODELLING AND SIMULATION AT SOLVING GAS-EXTRACTION
PROBLEMS
Genri Norman, Vasily Pisarev, Grigory Smirnov and Vladimir Stegailov
(Paper #68)
ATOMISTIC SIMULATIONS OF PROTEIN CONFORMATIONAL DYNAMICS
AND FOLDING
Harish Vashisth
(Paper #126)