524 Product and Molecular Design

Wednesday, November 19, 2014: 12:30 PM
403 (Hilton Atlanta)
Description:
Designing a new chemical product or molecule is a complex process requiring many tools to assist in the innovation, evaluation and management of a novel concept. This session welcomes papers discussing experiences in product and molecular design.

Sponsor:
Systems and Process Design
Co-Sponsor(s):
Pharmaceutical Discovery, Development and Manufacturing Forum (26), Product Design (12G)

Chair:
Zoltan K. Nagy
Email: zknagy@purdue.edu

Co-Chair:
Dimitrios I. Gerogiorgis
Email: D.Gerogiorgis@ed.ac.uk


12:30 PM
(524a) The Virtual Product-Process Design Lab
Sawitree Kalakul, Georgios Kontogeorgis and Rafiqul Gani

12:52 PM
(524b) Oscillatory Amplitudes Regulation Method in 1,3-PD Production By Klebsiella Pneumoniae
Hangzhou Wang, Tong Qiu, Jinsong Zhao and Bingzhen Chen

1:14 PM
(524c) Molecular Design of Optimum CO2 Capture Solvents: From Conceptual Screening to SAFT-Based Validation
Athanasios I. Papadopoulos, Sara Badr, Alexandros Chremos, Esther Forte, Theodoros Zarogiannis, Panos Seferlis, Stavros Papadokonstantakis, Claire S. Adjiman, Amparo Galindo and George Jackson

1:36 PM
(524d) Structure Generation of Optimal Reactants and Products Using Signature Descriptors
Vikrant Dev, Nishanth G. Chemmangattuvalappil and Mario Richard Eden

1:58 PM
(524e) An Application of Computer-Aided Molecular Design (CAMD) Using the Signature Molecular Descriptor: Designing New Water-Reducing Admixtures for Cement through Cement Paste Rheology Evaluation
Hamed Kayello, Donald P. Visco Jr. and Joseph Biernacki

2:20 PM
(524f) Graph Based Database Development for Gasoil Reactive Systems
Charles C. Solvason and Jorge M. Martinis

2:42 PM
(524g) Determining Optimal Groups for Group Contribution Methods
Nick Austin, Nick Sahinidis and Daniel W. Trahan
See more of this Group/Topical: Computing and Systems Technology Division
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