253 Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Monday, November 14, 2016: 6:00 PM - 8:00 PM
Grand Ballroom B (Hilton San Francisco Union Square)
Description:
COMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Jeffrey R. Errington
Email: jerring@buffalo.edu

Co-Chair:
Erik E. Santiso
Email: eesantis@ncsu.edu


(253a) Resolving Experimentally-Inferred Solvophobic Interactions in the Overlap Region
J. Wesley Barnett, Amna Bhutta, Sarah Bierbrier, Natalia da Silva Moura and Hank Ashbaugh

(253aa) Computation of Chemical Potential of Water at Low Temperatures
Ali Poursaeidesfahani, Ahmadreza Rahbari, David Dubbeldam and Thijs Vlugt

(253ab) Sour Gas Sweetening By Adsorption in Zeolites
Mansi S. Shah, Michael Tsapatsis and J. Ilja Siepmann

(253ac) Desolvation Barriers in Ionic Crystal Growth
Mark Joswiak, Michael F. Doherty and Baron Peters

(253am) A Transferable Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Andrew Z. Summers, Olivia M. Cane, Christopher R. Iacovella, Peter T. Cummings and Clare McCabe

(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps
David Sroczynski, Anastasia Georgiou, Ioannis G. Kevrekidis, William Gear and Eliodoro Chiavazzo

(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
Mathew Cherukara, Badri Narayanan, Ross Harder and Subramanian K.R.S. Sankaranarayanan

(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
Gaurav Kumar, Chih-Heng Lien, J. Will Medlin and Michael J. Janik

(253ay) A General Tool Chain for Screening of Soft Materials
Christoph Klein, János Sallai, Trevor J. Jones, Christopher R. Iacovella, Clare McCabe and Peter T. Cummings

(253b) Simulating NMR Relaxation Time Constants of Benzene in MOF-5 to Investigate Phase Coexistence
Efrem D. Braun, Sondre K. Schnell, Jeffrey A. Reimer and Berend Smit

(253bd) A Logic-Based Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christoph Klein, Clare McCabe, Peter T. Cummings, János Sallai and Christopher R. Iacovella

(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
Hanyu Gao, Konstantinov Ivan, Steven G. Arturo and Linda J. Broadbelt

(253br) Understanding the Influence of Curcumin on Amyloid-β Aggregation at the Molecular Scale
Tye D. Martin, David G. Whitten, Eva Y. Chi and Deborah G. Evans

(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
Maria Apostolopoulou, Alberto Striolo, Michail Stamatakis and Richard Day

(253bw) Meta-Analysis of Cellular Toxicity of Cadmium-Containing Quantum Dots Using Bayesian Networks
Muhammad Bilal, Rong Liu, Eunkeu Oh, Igor Medintz and Yoram Cohen

(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
Edward P. Gatzke, Kasey Catalfomo, Melissa A. Moss and Lauren Wolf

(253bz) Prediction of the Sooting Tendencies of Candidate Biofuels from Molecular Structure Via an Artificial Neural Network
Peter St. John, Drubajyoti Das, Charles S. McEnally, Lisa D. Pfefferle, Yannick J. Bomble and Seonah Kim

(253ca) Forming Auxetic Materials from Amorphous Networks
Daniel Reid, Nidhi Pashine, Sidney Nagel and Juan De Pablo

(253k) Role of Van Der Waals and Entropy on Gold Cluster (meta)Stability
Bryan R Goldsmith, André Fielicke, Matthias Scheffler and Luca M. Ghiringhelli

(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
Martin Schenk, Marco Hülsmann, Andreas Krämer, Dirk Reith and Karl N. Kirschner

(253o) Integrating Molecular Modelling in Systems Engineering
Erich A. Muller, Claire S. Adjiman, George Jackson and Amparo Galindo

(253q) Sparse Sampling of Water Density Fluctuations
Erte Xi, Richard C. Remsing, Suruchi Fialoke and Amish Patel

(253r) Automating Workflows for Surface Science and Catalysis
Joseph H. Montoya and Kristin Persson

(253v) Practical Data Sharing for Molecular Simulation
Jacob R. Boes and John R. Kitchin

(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
Patrick G. Lafond, Sergei Izvekov, Jan W. Andzelm and Timothy W. Sirk

(303g) Computational Study of CO2 Adsorption on Apohost and LiCl-Functionalized Zn(bdc)(ted)0.5 Metal–Organic Frameworks
Carlos E. Fernandez-Caban, Jorge L. Rosa-Raíces, Paul Meza-Morales and Maria Curet-Arana