A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal-Organic Framework DUT-8(Ni)
ADVANCED THEORY AND SIMULATIONS
Authors: Melix, Patrick; Paesani, Francesco; Heine, Thomas
Abstract
Flexible metal-organic Frameworks (MOFs) are an interesting class of materials due to their diverse properties. One representative of this class is the layered-pillar MOF DUT-8(Ni). This MOF consists of Ni-2 paddle wheels interconnected by naphthalene dicarboxylate linkers and dabco pillars (Ni-2(ndc)(2)(dabco), ndc = 2,6-naphthalene-dicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane). DUT-8(Ni) undergoes a volume change of over 140% upon adsorption of guest molecules. Herein, a ligand field molecular mechanics (LFMM) study of the CO2-induced flexibility of DUT-8(Ni) is presented. LFMM is able to reproduce experimental and DFT structural features as well as properties that require large simulation cells. It is shown that the transformation energy from a closed to open state of the MOF is overcompensated fivefold by the host-guest interactions. Structural characteristics of the MOF explain the shape of the energy profile at different loading states and provide useful insights to the interpretation of previous experimental results.
Dropout Rates of Regular Courses and MOOCs
COMPUTERS SUPPORTED EDUCATION
Authors: Rothkrantz, Leon
Abstract
Recently we observe an enormous grow of Massive Open Online Courses (MOOCs). But it proves that the dropout rates of MOOCs are very high. One of the main causes are missing of necessary capabilities of students, inability of students to manage their study and a missing appropriate didactic model. In this paper we compare the dropout rates of MOOCs, regular courses and courses using new didactical approaches as blended learning and flip the classroom. We introduce a new teaching learning model to explain high dropout rates of students in distant learning courses. Finally we discuss possible ways how to teach 21st century skills as cooperative working, learning, creativity, networking and how to solve real life problems in a context sensitive approach. Our research findings are based on educational experiments at Delft University of Technology (DUT).