FOMMS 2015
CONTRIBUTED POSTER SESSION 2
Wednesday, July 15, 2015
7:00 pm to 10:00 pm
MODELING AND CHARACTERIZATION OF NOVEL PEM FUEL CELL
MEMBRANES FOR HOT, DRY OPERATING CONDITIONS
Marshall McDonnell, Jimmy Mays and David Keffer
(Paper #1)
TOWARDS ROBUST SUPERHYDROPHOBICITY: MOLECULAR MODELING OF
THE THERMODYNAMICS OF CASSIE-WENZEL TRANSITIONS
Fnu Suruchi, Erte Xi and Amish Patel
(Paper #43)
HIGH THROUGHPUT APPROACH TO ACCELERATE ELECTROLYTE
DISCOVERY FOR BATTERIES
Nav Nidhi Rajput, Xiaohui Qu and Kristin Persson
(Paper #69)
A MOLECULAR-BASED STUDY OF THE STABILITY OF CLATHRATE
HYDRATES
Weisong Lin, Andrew Schultz and David Kofke
(Paper #70)
REWEIGHTING TO EXPENSIVE HAMILTONIANS TO EXPLORE POLYMORPH
FREE ENERGY LANDSCAPES WITH HIGH ACCURACY
Eric Dybeck, Brittany Bruns, Gerhard Koenig and Michael Shirts
(Paper #71)
PREDICTING MORPHOLOGY OF DONOR/ACCEPTOR OLIGOMERS FOR
ORGANIC PHOTOVOLTAICS WITH MOLECULAR DYNAMICS SIMULATIONS
Mike Henry and Eric Jankowski
(Paper #72)
SAMPLING ORIENTATIONS OF DIATOMIC MOLECULES: APPLICATION TO
PATH INTEGRAL MONTE CARLO (PIMC) METHOD INCLUDING NUCLEAR
QUANTUM EFFECTS TO COMPUTE VIRIAL COEFFICIENTS
Ramachandran Subramanian, Andrew Schultz and David Kofke
(Paper #73)
INTERFACIAL PROPERTIES OF MODEL SYSTEMS USING ISOTHERMAL
ISOBARIC MONTE CARLO SIMULATIONS
Karnesh Jain and Jeffrey Errington
(Paper #75)
MONTE CARLO SIMULATIONS TO DETERMINE PROTEIN ORIENTATION ON
SURFACES
Elisa Harrison, David Castner and Gianluca Interlandi
(Paper #76)
DFT-DERIVED FORCE FIELDS FOR SMALL GAS ADSORBENTS IN MOF-74
Rocio Mercado, Bess Vlaisavljevich, Li-Chiang Lin, Kyuho Lee, Jeffrey Neaton and
Berend Smit
(Paper #77)
EVALUATION OF HIGH-ORDER VIRIAL COEFFICIENTS OF LENNARD-JONES
POTENTIAL
Chao Feng, Andrew Schultz, Vipin Chaudhary and David Kofke
(Paper #78)
MOLECULAR MODELING OF REACTIVE SYSTEMS FOR THE EXPLORATION
AND DEVELOPMENT OF REACTION MECHANISMS
Craig D. Needham, Erinn C. Dandley, Gregory N. Parsons and Phillip R. Westmoreland
(Paper #79)
DIELECTRIC CONSTANTS OF DILUTE NON-POLARIZABLE FLUIDS FROM
VIRIAL EQUATION OF STATE
Shu Yang, Andrew Schultz and David Kofke
(Paper #80)
COMPUTATIONAL DETERMINATION OF A MECHANISM FOR SILICON
ISLAND FORMATION IN SAPO MATERIALS
Torstein Fjermestad, Sami Malola, Stian Svelle and Ole Swang
(Paper #81)
MOLECULAR DYNAMICS STUDY OF ALKYLSILANE MONOLAYERS ON
REALISTIC AMORPHOUS SILICA SURFACES
Jana Black, Christopher Iacovella, Peter Cummings and Clare McCabe
(Paper #82)
HYDRATION LUBRICATION IN SPARSE ZWITTERIONIC MONOLAYERS
Christoph Klein, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings
(Paper #83)
DEVELOPMENT OF PREDICTIVE MODELS FOR THE KINETICS OF A
HYDROGEN ABSTRACTION REACTION WITH LIMITED DATA
Aikaterini Diamanti, Claire Adjiman, Anita Rea, Patrick Piccione and Amparo Galindo
(Paper #84)
HIGH-THROUGHPUT CALCULATIONS OF MOLECULAR PROPERTIES IN THE
MEDEA® ENVIRONMENT
Hannes Schweiger, Arthur France-Lanord, Xavier Rozanska, Philippe Ungerer, Benoit
Leblanc, Clive Freeman, Paul Saxe and Erich Wimmer
(Paper #85)
APPLICATION OF A GENETIC ALGORITHM TO SCREEN METAL-ORGANIC
FRAMEWORKS: PRE-COMBUSTION CO2/H¬2 SEPARATION
Yongchul Chung, Diego Gomez-Gualdron, Peng Li, Nicolaas Vermeulen, Pravas Deria,
Fraser Stoddart, Joseph Hupp, Omar Farha and Randall Snurr
(Paper #86)
IDENTIFICATION OF STABILIZING INTERACTIONS AND LABILE REGIONS IN
CYTOCHROME P450BM3
Inacrist Geronimo, Catherine Denning, David Heidary, Edith Glazer and Christina Payne
(Paper #87)
MOLECULAR DYNAMICS STUDY OF THE DEGRADATION OF ALKYLSILANE
MONOLAYERS UNDER SHEAR
Andrew Summers, Christopher Iacovella, Matthew Billingsley, Steven Arnold, Peter
Cummings and Clare McCabe
(Paper #88)
MOLECULAR MODELING OF FIBRONECTIN ADSORPTION ON
TOPOGRAPHICALLY NANOSTRUCTURED RUTILE (110) SURFACES
Chunya Wu, Chuangqiang Guo, Mingjun Chen, Peter Cummings and Ting Zheng
(Paper #89)
MELITTIN ANTIMICROBIAL PEPTIDE UTILIZES MEMBRANE DEFECTS TO
GENERATE MEMBRANE PORES: ALL-ATOM AND COARSE-GRAINED
MOLECULAR SIMULATIONS
Delin Sun, Jan Forsman and Cliff Woodward
(Paper #91)
LOCAL ELECTRONIC PROPERTIES OF FORMATE MOLECULE ADSORBED ON
CU(HKL) SURFACES – A DFT AND NEUTRON DIFFRACTION STUDY
Arunabhiram Chutia, Ian Silverwood, Samantha Callear, Mathew Farrow, David
Scanlon, Peter Wells, Michael Bowker, Stewart Parker and Richard Catlow
(Paper #92)
OPTIMIZATION OF REPULSION-DISPERSION POTENTIAL PARAMETERS FOR
CRYSTAL STRUCTURE PREDICTION
Christina-Anna Gatsiou, Claire S. Adjiman and Constantinos C. Pantelides
(Paper #93)
COMPUTER-BASED SURFACTANT DISCOVERY: A STUDY OF TAIL GROUP
TOPOLOGY
Mariah Ritz, Nathan Duff and Erik Santiso
(Paper #94)
MOLECULAR-LEVEL INSIGHTS INTO THE ROLE OF WATER MOLECULES ON
CATALYZED CO OXIDATION AT THE PT(111) SURFACE USING A COMBINED
DFT/MD MODEL
Cameron Bodenschatz and Rachel Getman
(Paper #95)
COMPUTATIONAL ANALYSIS AND SCREENING OF HYDROPHOBIC MOFS
FOR CAPTURE OF TOXIC COMPOUNDS
Peyman Z. Moghadam, David Fairen-Jimenez, Ki Chul Kim and Randall Q. Snurr
(Paper #97)
SELF-ASSEMBLY STUDIES OF COARSE-GRAINED SKIN LIPIDS
Timothy Moore, Christopher Iacovella and Clare McCabe
(Paper #98)
MOLECULAR MODELING OF ADDITIVE EFFECTS ON CALCIUM
PYROPHOSPHATE CRYSTALLIZATION
Chengxiang Liu, Nathan Duff and Erik Santiso
(Paper #99)
A HIGHLY PARALLELIZED GENERAL-PURPOSE MOLECULAR DYNAMICS
SIMULATION PROGRAM, MODYLAS, AND ITS APPLICATION TO LARGESCALE SYSTEMS
Yoshimichi Andoh, Noriyuki Yoshii, Kazushi Fujimoto, Hidekazu Kojima, Atsushi
Yamada, Kensuke Iwahashi, Fumiyasu Mizutani and Susumu Okazaki
(Paper #100)
CHEMINFORMATICS-INSPIRED MATERIALS DISCOVERY PLATFORM
Olexandr Isayev and Alexander Tropsha
(Paper #101)
A PARAMETRIZATION OF COMB3 FOR SI/SIO2 SYSTEMS
Arthur France-Lanord, Hannes Schweiger, Clive Freeman, Benoît Leblanc and Erich
Wimmer
(Paper #102)
MOLECULAR DYNAMICS AND MULTISCALE SIMULATIONS OF PHASE
TRANSITIONS IN LIQUIDS
Vasily Pisarev
(Paper #103)
A NEW MOLECULAR MECHANISM BEHIND THE PERFORMANCE OF NOVEL
LIGNIN-DERIVED CARBON COMPOSITE ANODES
Nicholas McNutt, Orlando Rios and David Keffer
(Paper #104)
KINETICS OF OXYGEN ENTRY AND EXIT IN MONOMERIC SARCOSINE
OXIDASE VIA TRANSITION-PATH THEORY SIMULATIONS
Anthony Bucci, Tang-Qing Yu and Cameron Abrams
(Paper #105)
A MOLECULAR DYNAMICS CALCULATION STUDY OF POLIOVIRUS AND
POLIOVIRUS RECEPTOR CD155
Yuta Endo, Keisuke Mizutani, Noriyuki Yoshii, Atsushi Yamada, Yoshimichi Andoh,
Kazushi Fujimoto, Hidekazu Kojima, Wataru Shinoda, Atsushi Nakagawa, Akio Nomoto
and Susumu Okazaki
(Paper #106)
ADSORPTION AND SEPARATION OF CO2/CH4 MIXTURES IN MODIFIED
CARBON NANOTUBES
Shanshan Wang, Linghong Lu, Xiaohua Lu, Wei Cao and Yudan Zhu
(Paper #107)
MOLECULAR DYNAMICS SIMULATION OF C60/GRAPHITE/WATER SYSTEMS:
DRY AND WET SURFACE FRICTION
Sweta Surisetti, Liangliang Huang and Keith Gubbins
(Paper #109)
POLYMER SIMULATION TOOLS - A PYTHON PACKAGE FOR AMORPHOUS
POLYMER SIMULATION
Michael Fortunato and Coray Colina
(Paper #110)
AB-INITIO STUDIES OF CARBON DIOXIDE IN IONIC LIQUIDS
Jan Steckel
(Paper #112)
THE DETERMINATION OF COARSE-GRAINED FORCE FIELDS FOR
MOLECULAR SIMULATIONS OF COMPLEX FLUIDS WITH THE ALGEBRAIC
SAFT-GAMMA METHODOLOGY
Olga Lobanova, Sadia Rahman, Vassilis Papaioannou, Carlos Correia-Braga, Carlos
Avendano, Tom Lafitte, Amparo Galindo, Claire S. Adjiman, Erich A. Muller and
George Jackson
(Paper #115)
DEVELOPMENT OF A DATA INFRASTRUCTURE FOR MULTISCALE
MODELING OF SOFT MATERIALS FOR THE MATERIALS GENOME INITIATIVE
Frederick Phelan Jr., Huai Sun, Thomas Rosch, Cheol Jeong, Mary Brady, Alden Dima
and Sharief Youssef
(Paper #116)
PREDICTIVE MATERIALS DISCOVERY FOR CHALLENGING SEPARATIONS
AND CHEMICAL TRANSFORMATIONS
Peng Bai, Mi Young Jeon, Limin Ren, Chris Knight, Michael Deem, Michael Tsapatsis
and J. Ilja Siepmann
(Paper #118)
UNRAVELLING CRITICAL THERMODYNAMIC PROPERTIES WITH FAST
MOLECULAR DYNAMICS SIMULATIONS
Alexander Goldberg, Mathew D. Halls, Dmitry Luplyan, Roy Kimura, Edward Harder,
Jacob Gavartin, Shaun Kwak, Phani Dathar, David Giesen, Thomas Hughes and
Yixiang Cao
(Paper #119)
SOUR GAS SEPARATION USING ALL-SILICA ZEOLITES
Mansi Shah, Michael Tsapatsis and J. Ilja Siepmann
(Paper #122)
MD SIMULATION OF POLYMER CRYSTALLIZATION. EFFECT OF THE CHAIN
LENGTH AND CHAIN LENGTH DISTRIBUTION
Vasiliy Triandafilidi and Savvas Hatziriakos
(Paper #123)
COMPUTATIONAL SCREENING OF THE STABILITY OF METAL COMPLEXES
FOR THE PRODUCTION OF ACETIC ACID
Nathan Duff and Erik Santiso
(Paper #124)
DEVELOPMENT OF A DYNAMIC CUTOFF METHOD AND INTERFACE
DETECTION ALGORITHM FOR LONG-RANGE DISPERSION INTERACTIONS
Paul Springer, Paolo Bientinesi, Benjamin Berkels and Ahmed E. Ismail
(Paper #125)
MBUILD: A HIERARCHICAL, COMPONENT BASED MOLECULE BUILDER
Christopher Iacovella, Christoph Klein, Janos Sallai, Nadiah Nordin, Akos Ledezci, Clare
McCabe and Peter Cummings
(Paper #127)
MODELING CARBIDE-DERIVED CARBONS WITH REAXFF
Matthew Thompson, Christoph Klein, Chris Iacovella and Peter Cummings
(Paper #128)
MODERATELY SEGREGATING ABA TRIBLOCK COPOLYMERS:
MICRODOMAIN IDENTIFICATION AND NETWORK FORMATION
CALCULATED WITH DISSIPATIVE PARTICLE DYNAMICS SIMULATIONS
Syamal Tallury, Richard Spontak and Melissa Pasquinelli
(Paper #130)
COMPUTATIONAL SCREENING OF MOFS WITH OPEN METAL SITES
Emmanuel Haldoupis, Konstantinos D. Vogiatzis, J. Ilja Siepmann and Laura Gagliardi
(Paper #131)
MACHINE LEARNING APPROACHES TO DESIGN CATALYSTS FOR C1
CHEMISTRY
Shane Carr, Zhuo Cheng, Eunmin Lee and Cynthia Lo
(Paper #134)
MOLECULAR SIMULATION OF IONIC LIQUID/CO-SOLVENT STRUCTURE AND
THERMODYNAMICS
Santosh Bandlamudi and Kenneth Benjamin
(Paper #135)
MOLECULAR SIMULATION OF SUPERCRITICAL FLUID SOLVENT EFFECTS
ON CO CHEMISORPTION
Alireza Asiaee and Kenneth Benjamin
(Paper #136)
REACTION ENSEMBLE MONTE CARLO SIMULATION OF METAL ORGANIC
FRAMEWORKS FOR CARBON CAPTURE
Michelle Liu and Berend Smit
(Paper #137)
MULTISCALE MODELS FOR ANTIBIOTIC CELLBOTS
Patrick Smadbeck, Michail Vlysidis, Panagiota Kyriakou, Brittany Forkus, Kathryn
Geldart and Yiannis Kaznessis
(Paper #138)