1 / 2

Advancements in Force Field Development for Ethylene Oxide Properties

Join us for a dynamic agenda focused on the advancements in force field development for ethylene oxide and its thermodynamic properties. The session features key contributions from leading experts, including Daniel Friend from NIST and Jim Olson from Dow Chemical, who will discuss historical context and challenge details. Presentations will cover innovative methodologies like simplex optimization for parameter tailoring and the development of transferable all-atom force fields. Key insights will also include future challenges within this research area.

percy
Télécharger la présentation

Advancements in Force Field Development for Ethylene Oxide Properties

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Agenda 08:30 History of the IFPSC Daniel Friend, NIST 08:35 Challenge Details and Benchmark Data Jim Olson, Dow Chemical 08:50 (unofficial entry) Sabyasachi Sen, Invensys 09:00 Development of the TraPPE-UA force field for Ethylene Oxide MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann and Jeffrey J. Potoff Wayne State University and University of Minnesota 09:20 Automatic tailoring of parameters for robust and broad range property predictions by simplex optimization Thomas Müller, Sudip Roy, Wei Zhao, Florian Müller-Plathe, Astrid Maaß, and Dirk Reith Tech. Univ. of Darmstadt and the Fraunhofer Inst. for Scientific Computing and Algorithms

  2. 09:40 One Force Field for Predicting Multiple Thermodynamic Properties of Liquid and Vapor Ethylene Oxide XiaoFeng Li, Lifeng Zhao, Tao Cheng, Lianchi Liu, and Huai Sun Shanghai Jiao Tong University 10:00 On the Application of Force Fields for Predicting a Wide Variety of Properties: Ethylene Oxide as an Example Bernhard Eckl, Jadran Vrabec, and Hans Hasse Universitat Stuttgart 10:20 Development of a transferable all-atom force field for ethylene oxide and its application to the calculation of 17 thermophysical properties Jake. L. Rafferty, Neeraj Rai, Manish S. Kelkar, J. Ilja Siepmann, Edward J. Maginn University of Minnesota and University of Notre Dame 10:40 Announcement of Champions Anne Chaka, NIST 10:50 Discussion of Future Challenges JonathanMoore, Dow Chemical

More Related