- All Categories
- Featured Events
- Alumni
- Application Deadline
- Arts
- Campus Discourse
- Careers
- BU Central
- Center for the Humanities
- Charity & Volunteering
- Kilachand Center
- Commencement
- Conferences & Workshops
- Diversity & Inclusion
- Examinations
- Food & Beverage
- Global
- Health & Wellbeing
- Keyword Initiative
- Lectures
- LAW Community
- Meetings
- Orientation
- Other Events
- Religious Services & Activities
- Special Interest to Women
- Sports & Recreation
- Social Events
- Study Abroad
- Weeks of Welcome
- Mugar Open 24 HoursAll day
- Toys-For-TotsAll day
- Senior Sculpture ShowAll day
- Division of Religious and Theological Studies Dissertation Defense of David William Scott10:00 am
- PhD Dissertation Seminar, Department of Anatomy & Neurobiology10:00 am
- Mathematics & Statistics Dissertation Defense of Liang Meng10:00 am
- The Space in Between: Daniel Feldman, Stefanie Klavens, and Lynn Saville10:00 am
- Stephen A. Frank: Exploring My Kodachrome Dreams-Photographs from the West, Southwest, & Maine 2010-201211:00 am
- GSI Next Gen Sequencing Brown Bag Lunch12:00 pm
- Pardee House Seminar 12:00 pm
- Choosing a Major: The Right Fit For You12:00 pm
- First Gen Study Break12:30 pm
- Systems Biology Seminar12:45 pm
- MSE PhD Prospectus Defense of Qing Lu1:00 pm
- Cognitive and Neural Systems Dissertation Defense of Elisa Golfinopoulos2:00 pm
- University Holiday Party3:00 pm
- Dog Therapy at Mugar Memorial Library4:00 pm
- Structuring Incentives Within Organizations: The Case of Accountable Care Organizations4:00 pm
- The Science and Discovery of Stars, Sub-stars, and Planets (Texas)5:00 pm
- Pre-Departure Meeting: Auckland Study Abroad Programs5:00 pm
- Dreidels and Dessert with the Conservative Minyan5:00 pm
- Boundless Networking Night: How Startup Funding Works5:00 pm
- King Philip's War in Artifacts and Ideas5:30 pm
- Hanukkah Candle Lighting (Sixth Night)5:30 pm
- International Christian Fellowship6:00 pm
- Student Recital-Joo-Young Moon 6:30 pm
- Student Recital-Tianyao Xie 6:30 pm
- Student Recital-Laura Manko 6:30 pm
- Anne Boleyn7:30 pm
- Chesapeake7:30 pm
- Buried Child7:30 pm
- Student Recital-Charlotte Olson 8:30 pm
- Student Recital-Yeonhee Park 8:30 pm
MSE PhD Prospectus Defense of Qing Lu
Extensions and Applications ofGeneralized Replica Exchange Method inComplex Molecular SystemsABSTRACT: The proposed research aims to apply the generalized Replica Exchange Method (gREM), a recently developed novel computational algorithm, to address the outstanding computational challenges in effectively simulating strongphase transitions in condensed phase systems. The gREM is built upon Replica Exchange Method, which is anextended ensemble algorithm implemented in Molecular Dynamics (MD) or Monte Carlo (MC) simulations. Thekey ingredients of gREM are parameterized effective sampling weights, smoothly joining ordered and disordered phases with a succession of unimodal energy distributions by transforming unstable or metastable energy states of canonical ensembles into stable ones. The inverse mapping between the sampling weights and the effective temperature provides a systematic way to design the effective sampling weights and determine a dynamic range of relevant parameters.Preliminary results of the applications of gREM in different systems are presented, including the liquid-solid changeof an adapted Dzugutov model and the vapor-liquid phase transition in Lennard-Jones fluids. The gREM simulations are performed at various pressures below and near the critical pressure to see the behavior change of the vaporliquid phase transition at different pressures. This proposal reports the observations of features of first-order phase transition at low pressures, including the backbending in the statistical temperature and the kink in the Gibbs function, and continuous second-order phase transition near the critical pressure.The extension of gREM to Molecular Dynamics is proposed to simulate complex fluids and bimolecules, since MDis a more natural choice than MD due to the difficulty in designing an effective algorithm for generating collectivetrial moves. Another extension of gREM is proposed as hyrid-gREM to cope the challenges in simulations of systemswith a greater complexity of conformational states and the corresponding rugged energy landscape. Application of hybrid-gREM approach is proposed for the simulation of phase separation in lipid bilayers using coarse-grained model with implicit solvent.COMMTTEE: Advisor: Professor John Straub, MSE/Chemistry; Professor David Coker, MSE/Chemistry; Professor Tom Keyes, MSE/Chemistry; Appointed Reader Soumendra N. Basu, MSE/ME
When | 1:00 pm to 3:00 pm on Thursday, December 13, 2012 |
---|---|
Location | 110 Cummington Street, Rm 245 |