相关论文: Atomic scale mechanisms controlling the oxidation …
In frameworks of scaling theory of phase transitions and critical phenomena the structure of melt-crystallized polymers is discussed. The model constructed follows drawing polymeric materials and dissipating the energy during the transition…
A coarse-grained model for solutions of polymers in supercritical fluids is introduced and applied to the system of hexadecane and carbon dioxide as a representative example. Fitting parameters of the model to the gas-liquid critical point…
The last years saw a renewal of interest for hypersonic research in general and regenerative cooling specifically, with a large increase of the number of dedicated facilities and technical studies. In order to quantify the heat transfer in…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
Dielectric spectroscopy measurements over a broad range of temperature and pressure were carried out on poly(oxybutylene) (POB), a type-A polymer (dielectrically-active normal mode). There are three dynamic processes appearing at lower…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Atomic layer deposition (ALD) is a promising technique to functionalize particle surfaces for energy applications including energy storage, catalysis, and decarbonization. In this work, we present a set of models of ALD particle coating to…
Polymerases are protein enzymes that move along nucleic acid chains and catalyze template-based polymerization reactions during gene transcription and replication. The polymerases also substantially improve transcription or replication…
Common experience tells us that a knot significantly weakens the polymer strand in which it is tied, which in turn leads to more facile chain rupture under tensile loading. Using first-principles molecular dynamics calculations we describe…
We investigate numerically the dynamical behaviour of a polymer chain collapsing in a dilute solution. The rate of collapse is measured with and without the presence of hydrodynamic interactions. We find that hydrodynamic interactions both…
Chemical defects in polyethylene (PE) can deleteriously downgrade its electrical properties and performance. Although these defects usually leave spectroscopic signatures in terms of characteristic luminescence peaks, it is nontrivial to…
The physical and chemical conditions in photodissociation regions (PDRs) are largely determined by the influence of far ultraviolet radiation. Far-UV photons can efficiently dissociate molecular hydrogen, a process that must be balanced at…
The hydroxyl radical is the primary reactive oxygen species produced by the radiolysis of water, and is a significant source of radiation damage to living organisms. Mobility of the hydroxyl radical at low temperatures and/or high pressures…
"Alchemical" interpolation paths, i.e.~coupling systems along fictitious paths that without realistic correspondence, are frequently used within materials and molecular modeling and simulation protocols for the estimation of relative…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Employing high-vacuum electrospray deposition and scanning tunneling microscopy, we investigated how individual poly(3-hexylthiophene) (P3HT) chains navigated on the periodic energy landscape of a reconstructed Au(111) surface. The…
Low-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that of the transient species encountered along the reaction…
This paper presents an experimental and modeling study of the oxidation of large linear akanes (from C10) representative from diesel fuel from low to intermediate temperature (550-1100 K) including the negative temperature coefficient (NTC)…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…