Markus Hütter
YOU?
Author Swipe
Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential Open
We report the static and dynamical properties of liquid water at the level of second-order Møller-Plesset perturbation theory (MP2) with classical and quantum nuclear dynamics using a neural network potential. We examined the temperature-d…
View article: Simulation of the extensional deformation of a drop with an elastoviscoplastic interface
Simulation of the extensional deformation of a drop with an elastoviscoplastic interface Open
A numerical implementation of two-phase flows of Newtonian fluids with a non-linear viscoelastic interface is validated and applied to the case of uniaxial extension of a drop in a matrix fluid. Second-order convergence in space and time i…
Molecular dynamics analysis of iPP-polymorphs; Investigating thermal expansion and elastic properties Open
The elastic properties of α and β crystals of isotactic polypropylene are obtained by molecular dynamics simulations of a crystalline domain resembling an infinite crystal. The helical polymer chains are modeled with an all-atom force-fiel…
Particle-based approach to the Eulerian distortion field and its dynamics Open
The Eulerian distortion field is an essential ingredient for the continuum modeling of finite elastic and inelastic deformations of materials; however, its relation to finer levels of description has not yet been established. This paper pr…
Network dynamics: a computational framework for the simulation of the glassy state Open
An out-of-equilibrium simulation method for tracking the time evolution of glassy systems (or any other systems that can be described by hopping dynamics over a network of discrete states) is presented.
Response of Elementary Structural Transitions in Glassy Atactic Polystyrene to Temperature and Deformation Open
The effects of temperature, pressure, and imposed strain on the structural transition pathways of glassy atactic polystyrene (aPS) are studied for a wide range of conditions. By employing an atomistic description of the system, we systemat…
Effect of matrix solidification on the structure formation in electromagnetic suspensions Open
For suspensions with electromagnetic particles exposed to an external field, we examine the effect of the solidification of the suspending medium on the formation of particle structures, representative of the curing of a photo-reactive res…
Dataset for Effect of matrix solidification on the structure formation in electromagnetic suspensions Open
Introduction: Dataset from numerical simulations describing the structure formation in suspensions with electromagnetically active particles in an external field, as described in detail in the paper Konstantinos Manikas, Markus Hütter, Pat…
Dataset for Effect of matrix solidification on the structure formation in electromagnetic suspensions Open
Introduction: Dataset from numerical simulations describing the structure formation in suspensions with electromagnetically active particles in an external field, as described in detail in the paper Konstantinos Manikas, Markus Hütter, Pat…
Configurational entropy of a finite number of dumbbells close to a wall Open
The effect of confinement on the conformation of N dumbbells in D dimensions close to a non-interacting and rigid flat wall is examined. Using statistical mechanics and numerical calculations, the partition coefficient and the confinement-…
Dataset for configurational entropy of a finite number of dumbbells close to a wall Open
Introduction: Dataset from numerical simulations to quantify the reduction in configurational entropy of dumbbells due to the presence of a wall, as developed and described in detail in the paper Markus Hütter: Configurational entropy of a…
Dataset for configurational entropy of a finite number of dumbbells close to a wall Open
Introduction: Dataset from numerical simulations to quantify the reduction in configurational entropy of dumbbells due to the presence of a wall, as developed and described in detail in the paper Markus Hütter: Configurational entropy of a…
Improved associated flow rule for anisotropic viscoplasticity in thermoplastic polymer systems Open
An elasto-viscoplastic constitutive model was previously developed and successfully used to describe the anisotropic time-dependent response of short fiber reinforced thermoplastics. It is demonstrated that when it is applied to systems wi…
Microscopic Carriers of Plasticity in Glassy Polystyrene Open
The relevant parts of the microstructure participating in the plastic deformation of glassy polystyrene are identified. This is achieved by performing quasi‐static deformation simulations of an atomistic representation of polystyrene, with…
Structural Transitions in Glassy Atactic Polystyrene Using Transition-State Theory Open
Transition pathways on the energy landscape of atactic polystyrene (aPS) glassy specimens are probed below its glass-transition temperature. Each of these transitions is considered an elementary structural relaxation event, whose correspon…
Fluctuating viscoelasticity based on a finite number of dumbbells Open
Two alternative routes are taken to derive, on the basis of the dynamics of a finite number of dumbbells, viscoelasticity in terms of a conformation tensor with fluctuations. The first route is a direct approach using stochastic calculus o…
Transient dynamics of cold‐rolled and subsequently thermally rejuvenated atactic‐polystyrene using broadband dielectric spectroscopy Open
The effect of plastic deformation on the molecular dynamics of atactic polystyrene (a‐PS) was studied by broadband dielectric relaxation spectroscopy (BDRS), Fourier‐transform infrared spectroscopy (FTIR) and polarized‐light microscopy. Sh…
Roadmap on multiscale materials modeling Open
Modeling and simulation is transforming modern materials science, becoming an important tool for the discovery of new materials and material phenomena, for gaining insight into the processes that govern materials behavior, and, increasingl…
Multiscale modeling beyond equilibrium Open
Capturing the behavior of complex materials requires connecting dynamics on multiple scales.
Free energy calculations by molecular simulations of deformed polymer glasses Open
A rigorous thermodynamic framework is developed for performing free energy calculations of polymer glasses described by classical molecular forcefields. The proper free energy connected to all combinations of imposed external conditions (s…
Effect of low‐temperature physical aging on the dynamic transitions of atactic polystyrene in the glassy state Open
The local and cooperative dynamics of atactic PS (a‐PS) were studied by broadband dielectric relaxation spectroscopy (BDRS) and attenuated total reflectance Fourier transform infrared spectroscopy (ATR‐FTIR). The a‐PS has been subjected to…
Network Topology of the States Probed by a Glassy Polymer during Physical Aging Open
Trajectories of a long‐chain atactic polystyrene system, obtained from long Molecular Dynamics simulations in the glassy state, are mapped onto a time series of inherent structures of the potential energy landscape. The topology of the net…
Physical Ageing of Polystyrene: Does Tacticity Play a Role? Open
The ageing kinetics of amorphous atactic (a-PS), isotactic (i-PS), and syndiotactic (s-PS) polystyrene were studied by means of flash-differential scanning calorimetry. The specimens were aged for up to 2 h at six different ageing temperat…