Related papers: Kremer-Grest models for commodity polymer melts: L…
The Rouse model can be regarded as the standard model to describe the dynamics of a short polymer chain under melt conditions. In this contribution, we explicitly check one of the fundamental assumptions of this model, namely that of a…
Recent developments in lipid membrane models for simulations are reviewed. To reduce computational costs, various coarse-grained molecular models have been proposed. Among them, implicit solvent (solvent-free) molecular models are…
We apply the Kovacs experimental protocol to classical and quantum p-spin models. We show that these models have memory effects as those observed experimentally in super-cooled polymer melts. We discuss our results in connection to other…
A common task is the determination of system parameters from spectroscopy, where one compares the experimental spectrum with calculated spectra, that depend on the desired parameters. Here we discuss an approach based on a machine learning…
Over the last two years, the canonical approach to quantum gravity based on connections and triads has been put on a firm mathematical footing through the development and application of a new functional calculus on the space of gauge…
We present a detailed study of the static and dynamic behavior of long semiflexible polymer chains in a melt. Starting from previously obtained fully equilibrated high molecular weight polymer melts [{\it Zhang et al.} ACS Macro Lett. 3,…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
The properties of a dilute granular gas in the homogeneous cooling state are mapped to those of a stationary state by means of a change in the time scale that does not involve any internal property of the system. The new representation is…
Estimating causal effects in quasi-experiments with spatio-temporal panel data often requires adjusting for unmeasured confounding that varies across space and time. Gaussian Processes (GPs) offer a flexible, nonparametric modeling approach…
Polymer-grafted nanoparticles (PGNPs) can provide property profiles than cannot be obtained individually by polymers or nanoparticles (NPs). Here, we have studied the mixing--demixing transition of symmetric copolymer melts of…
A class of decoherence schemes is described for implementing the principles of generalized quantum theory in reparametrization-invariant `hyperbolic' models such as minisuperspace quantum cosmology. The connection with sum-over-histories…
Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing…
The purpose of this paper is to understand generic behavior of constraint functions in optimization problems relying on singularity theory of smooth mappings. To this end, we will focus on the subgroup $\mathcal{K}[G]$ of the Mather's group…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…
Thermodynamics controls structure, function, stability and morphology of polymer blends. However, obtaining the precise information about their mixing thermodynamics is a challenging task, especially when dealing with complex…
In this work, we aim to solve a practical use-case of unsupervised clustering which has applications in predictive maintenance in the energy operations sector using quantum computers. Using only cloud access to quantum computers, we…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…