![]() Crystallization in hard spheresSchilling, Tanja ![]() Scientific Conference (2010) Detailed reference viewed: 97 (0 UL)![]() Crystallization in hard spheres - computer simulation methodsSchilling, Tanja ![]() Scientific Conference (2011) Detailed reference viewed: 90 (0 UL)![]() Crystallization in hard spheres - computer simulation methodsSchilling, Tanja ![]() Scientific Conference (2011) Detailed reference viewed: 92 (0 UL) Crystallization in polymermeltsSchilling, Tanja ![]() Presentation (2014, July) Detailed reference viewed: 98 (0 UL) Crystallization in suspensions of hard spheres: A Monte Carlo and Molecular Dynamics simulation studySchilling, Tanja ; Dorosz, Sven ; et alin Journal of Physics (2011), 194120(23), 1-6 Detailed reference viewed: 208 (1 UL) Crystallization mechanism in melts of short n-alkane chainsAnwar, Muhammad ; Turci, Francesco ; Schilling, Tanja ![]() in Journal of Chemical Physics (2013), 139(21), We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and identify the microscopic mechanisms of homogeneous crystal nucleation and growth. For the ... [more ▼] We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and identify the microscopic mechanisms of homogeneous crystal nucleation and growth. For the nucleation process, we observe that chains first align and then straighten. Then the local density increases and finally the monomer units become ordered positionally. The subsequent crystal growth process is characterized by a sliding-in motion of the chains. Chains preferably attach to the crystalline cluster with one end and then move along the stems of already crystallized chains towards their final position. This process is cooperative, i.e., neighboring chains tend to get attached in clusters rather than independently. [less ▲] Detailed reference viewed: 351 (17 UL) Crystallization of polyethylene: A molecular dynamics simulation study of the nucleation and growth mechanisms; Schilling, Tanja ![]() in Polymer (2015), 76 We have performed molecular dynamics simulations to study the mechanism of crystallization from an undercooled polyethylene (C500) melt. We observe that crystal nucleation is initiated by the alignment of ... [more ▼] We have performed molecular dynamics simulations to study the mechanism of crystallization from an undercooled polyethylene (C500) melt. We observe that crystal nucleation is initiated by the alignment of chain segments, which is followed by straightening of the chains and densification. Growth procedes via alignment of segments, which are in the vicinity of the growth front, with the chains in the crystalline lamella. Once chains are attached, the lamella thickens by sliding of the segments along the long axis of the chain from the amorphous regions into the crystalline regions. We do not observe the formation of any folded precursors. 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