Search Results - "Rottler, Joerg"

Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers by Jabbari-Farouji, Sara, Lame, Olivier, Perez, Michel, Rottler, Joerg, Barrat, Jean-Louis

“…We examine the microscopic origin of the tensile response in semicrystalline polymers by performing large-scale molecular dynamics simulations of various chain…”
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A systematically coarse-grained model for DNA and its predictions for persistence length, stacking, twist, and chirality by Morriss-Andrews, Alex, Rottler, Joerg, Plotkin, Steven S

“…We introduce a coarse-grained model of DNA with bases modeled as rigid-body ellipsoids to capture their anisotropic stereochemistry. Interaction potentials are…”
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Plastic Deformation Mechanisms of Semicrystalline and Amorphous Polymers by Jabbari-Farouji, Sara, Rottler, Joerg, Lame, Olivier, Makke, Ali, Perez, Michel, Barrat, Jean-Louis

“…We use large-scale molecular dynamics simulations to investigate plastic deformation of semicrystalline polymers with randomly nucleated crystallites. The…”
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Molecular Simulations of Crazes in Glassy Polymers under Cyclic Loading by Laschuetza, Tobias, Ge, Ting, Seelig, Thomas, Rottler, Joerg

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Shear Strain-Induced Two-Dimensional Slip Avalanches in Rhombohedral MoS2 by Liang, Jing, Yang, Dongyang, Xiao, Yunhuan, Chen, Sean, Dadap, Jerry I., Rottler, Joerg, Ye, Ziliang

“…Slip avalanches are ubiquitous phenomena occurring in three-dimensional materials under shear strain, and their study contributes immensely to our…”
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Atomistic simulations of the interaction of alloying elements with grain boundaries in Mg by HUBER, Liam, ROTTLER, Jörg, MILITZER, Matthias

“…Quantum density functional theory (DFT) is used to compute binding energies of important alloying elements (Ag, Zn, Ti, Al, Cd, Zr, Y, Ca, Nd, Ce and La) to a…”
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Free energy functionals for efficient phase field crystal modeling of structural phase transformations by Greenwood, Michael, Provatas, Nikolas, Rottler, Jörg

“…The phase field crystal (PFC) method is a promising technique for modeling materials with atomic resolution on mesoscopic time scales. While numerically more…”
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Shear Strain-Induced Two-Dimensional Slip Avalanches in Rhombohedral MoS 2 by Liang, Jing, Yang, Dongyang, Xiao, Yunhuan, Chen, Sean, Dadap, Jerry I, Rottler, Joerg, Ye, Ziliang

“…Slip avalanches are ubiquitous phenomena occurring in three-dimensional materials under shear strain, and their study contributes immensely to our…”
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As Simple as Possible but not Simpler: On the Reliability of Protein Coarse-Grained Models by Habibi, Mona, Rottler, Joerg, Plotkin, Steven S.

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Quench, equilibration, and subaging in structural glasses by Warren, Mya, Rottler, Jörg

“…In the glassy state, all materials undergo a process of structural recovery as they age towards equilibrium. The resultant increase of relaxation times t(α) is…”
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Correlation between rearrangements and soft modes in polymer glasses during deformation and recovery by Smessaert, Anton, Rottler, Jörg

“…We explore the link between soft vibrational modes and local relaxation events in polymer glasses during physical aging, active deformation at constant strain…”
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Modeling structural transformations in binary alloys with phase field crystals by Greenwood, Michael, Ofori-Opoku, Nana, Rottler, Jörg, Provatas, Nikolas

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Deformation-induced accelerated dynamics in polymer glasses by Warren, Mya, Rottler, Jörg

“…Molecular dynamics simulations are used to investigate the effects of deformation on the segmental dynamics in an aging polymer glass. Individual particle…”
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Defect stability in phase-field crystal models: Stacking faults and partial dislocations by Berry, Joel, Provatas, Nikolas, Rottler, Jörg, Sinclair, Chad W.

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Simulated Force Spectroscopy of a Badly-Behaved Protein: on the Reliability of Protein Coarse-Grained Models by Habibi, Mona, Rottler, Joerg, Plotkin, Steven S.

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Avalanches in the Athermal Quasistatic Limit of Sheared Amorphous Solids: An Atomistic Perspective by Ruscher, Céline, Rottler, Jörg

“…We study the statistical properties of the yielding transition in model amorphous solids in the limit of slow, athermal deformation. Plastic flow occurs via…”
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Microscopic view of accelerated dynamics in deformed polymer glasses by Warren, Mya, Rottler, Jörg

“…A molecular level analysis of segmental trajectories obtained from molecular dynamics simulations is used to obtain the full relaxation time spectrum in aging…”
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Spatiotemporal correlations between plastic events in the shear flow of athermal amorphous solids by Nicolas, Alexandre, Rottler, Jörg, Barrat, Jean-Louis

“…The slow flow of amorphous solids exhibits striking heterogeneities: swift localised particle rearrangements take place in the midst of a more or less…”
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Atomistic study of diffusion-mediated plasticity and creep using phase field crystal methods by Berry, Joel, Rottler, Jörg, Sinclair, Chad W., Provatas, Nikolas

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Ab initio calculations of rare-earth diffusion in magnesium by Huber, Liam, Elfimov, Ilya, Rottler, Jörg, Militzer, Matthias

“…We have used density-functional theory to calculate activation energies for diffusion of Al, Ca, and several rare-earth (RE) elements in Mg. The predicted…”
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