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list_of_the_dpd_club_meeting_topics [2017/03/02 23:15]
xl24 [01/26/17]
list_of_the_dpd_club_meeting_topics [2017/05/25 10:27] (current)
xl24 [04/27/17]
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 ===== List of Past DPD Club Meeting Topics ===== ===== List of Past DPD Club Meeting Topics =====
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 +===== 05/25/17 =====
 +Speaker: Drs. [[https://​www.brown.edu/​research/​projects/​capture-and-conversion-of-co2/​yin-jia-zhang|Yin-Jia Zhang]] (Department of Chemistry, Brown University) & [[http://​www.dam.brown.edu/​people/​ytang/​|Yu-Hang Tang]] (Division of Applied Mathematics,​ Brown University)\\ Title: Accelerating DFT-based atomistic geometry calculations using Artificial Neural Networks and the AMP package. \\ Reference: \\
 +1. A. Khorshidi and A. Peterson (2016). [[http://​www.sciencedirect.com/​science/​article/​pii/​S0010465516301266|AMP:​ A modular approach to machine learning in atomistic simulations.]] Comput Phys Commun, 207: 310-324.
 +
 +===== 04/27/17 =====
 +*Speaker: Dr. [[Alireza Yazdani]] \\ Title: Multiscale Modeling of Blood Clotting in Flow using DPD. \\
 +*Speaker: Dr. [[https://​scholar.google.com/​citations?​user=jlI9vl0AAAAJ&​hl=en|Hung-Yu Chang]] \\ Title: Gene Therapy in a Patient with Sickle Cell Disease \\ Reference: \\
 +1. J. Ribeil, et al. (2017). [[http://​www.nejm.org/​doi/​full/​10.1056/​NEJMoa1609677|Gene Therapy in a Patient with Sickle Cell Disease.]] N Engl J Med, 376: 848-855. \\
 +2. B. P. Frédéric, H. S. Martin, and D. C. Rees. (2017) [[http://​www.nejm.org/​doi/​full/​10.1056/​NEJMra1510865|Sickle Cell Disease]]. N Engl J Med, 376: 1561-1573.
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 +
 +===== 04/06/17 =====
 +   * Speaker: Dr. [[https://​nnf.mit.edu/​people/​safa-jamali|Safa Jamali ]](Department of Mechanical Engineering,​ MIT) \\ Title: Connecting Microstructure to Macroscopic Properties in Complex Fluids: Towards Design of Soft Materials with Tunable Properties \\ Abstract: The field of complex fluids encompasses a wide class of materials, which exhibit unusual mechanical responses to an applied stress or strain. In virtually all complex fluids, this rich and unusual mechanical response originates from a microstructure that responds to different applied stress or strain in specific and varied ways. Thus understanding the microstructure – macroscopic behavior relationship is a crucial step for systematically designing complex fluid materials for novel applications. The complex fluid landscape can be subdivided based on the particle-level interactions that govern their underlying microstructure and the resulting macro rheology. For example, viscosity of a dense suspension of repulsive or neutral colloidal particles progressively increases with increasing the rate of deformation. This behavior is called Shear-Thickening behavior, and is best exemplified by someone’s ability to run on a pool of cornstarch and water, and sinking in while standing still. On the other hand, a distinct hallmark of attractive Brownian particles, even at small and intermediate concentrations,​ is their ability to self-assemble into percolated networks that span over the sample size. These structures show a rich time and rate dependent response to applied deformation/​forces such as yielding, shear banding, microphase separation and flow heterogeneities,​ etc. I will present a computational framework to bridge the gap between microstructure to macroscopic properties of complex fluids, using hydrodynamics and statistical mechanics: First I will discuss the role of hydrodynamics,​ friction and particle geometry/​deformability in shear-thickening fluids, and secondly, the role of microstructural evolutions of attractive systems in defining their mechanical response.
 +
 +
 +===== 03/09/17 =====
 +   * Speaker: Kang-Sahn Kim (Department of Chemistry, KAIST-Korea Advanced Institute of Science and Technology) \\ Title: Estimation of shear viscosity for simple and complex fluids using equilibrium MD simulations:​ statistical errors and system size effects.
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 +
  
 ===== 02/23/17 ===== ===== 02/23/17 =====
-   * Speaker: Peiyuan Gao \\ (Advanced Computing, Mathematics & Data Division, PNNL) \\ Individual chain dynamics of polybutadiene melt under shear. +   * Speaker: Peiyuan Gao (Advanced Computing, Mathematics & Data Division, PNNL) \\ Title: ​Individual chain dynamics of polybutadiene melt under shear. 
-   * Speaker: [[Xuejin Li]] \\ In silico prediction and characterization of sickle cell anemia: ​successes ​and challenges.+   * Speaker: [[Xuejin Li]] \\ Title: ​In silico prediction and characterization of sickle cell anemia: ​Successes ​and challenges.
  
 ===== 01/26/17 ===== ===== 01/26/17 =====
-   * Speaker: Xiaojie Wu \\ Department of Mathematics,​ Pennsylvania State University \\ From atomistic simulation to continuum mechanics: theoretical connections and coarse-graining methods (atomistic-based boundary element method) \\ Abstract: Molecular dynamics is an extremely powerful tool to investigate the phenomena in material science. A system with a large number of particles usually behaves like continuous materials and the dynamics follows continuum mechanics model, (i.e. elasticity or elastodynamics). However, the precise definitions of many continuum quantities in molecular dynamics, such as stress, heat flux are still challenging. Formulas with high order of accuracy will be introduced.+   * Speaker: Xiaojie Wu (Department of Mathematics,​ Pennsylvania State University\\ Title: ​From atomistic simulation to continuum mechanics: theoretical connections and coarse-graining methods (atomistic-based boundary element method) \\ Abstract: Molecular dynamics is an extremely powerful tool to investigate the phenomena in material science. A system with a large number of particles usually behaves like continuous materials and the dynamics follows continuum mechanics model, (i.e. elasticity or elastodynamics). However, the precise definitions of many continuum quantities in molecular dynamics, such as stress, heat flux are still challenging. Formulas with high order of accuracy will be introduced.
    
  

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