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Density functional theory modelling of the reduction of realistic nanographene molecules (C42H18, C48H18 and C60H24) by molecular hydrogen evidences for the presence of limits in the hydrogenation process. These limits caused the…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Recognized as important interstellar constituents, polycyclic aromatic hydrocarbons (PAHs) have been intensively studied in astrochemistry and their spectroscopy, thermodynamics, dynamics, and fragmentations are now amply documented. There…
Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…
Progressive damage, which eventually leads to failure, is ubiquitous in biological and synthetic polymers. The simplest case to consider is that of elastomeric materials, which can undergo large reversible deformations with negligible rate…
The fundamental biological processes of development of tissues and organs in multicellular organisms is governed by various signaling molecules, which are called morphogens. It is known that spatial and temporal variations in concentration…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
A prototype statistical model for the etching of a random solid is investigated in order to assess the influence of disorder and temperature on the dissolution kinetics. At low temperature, the kinetics is dominated by percolation…
We use a particle-based mesoscale model that incorporates chemical reactions at a coarse-grained level to study the response of materials that undergo volume-reducing chemical reactions under shockwave-loading conditions. We find that such…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
The behavior of polyelectrolytes and polyampholytes in semi-dilute solutions is investigated theoretically. Various statistical charge distributions along the polyelectrolyte chains are considered: smeared, annealed, permuted and quenched.…
Stress relaxation following deformation of an entangled polymeric liquid is thought to be affected by transient reforming of chain entanglements. In this work, we use single molecule techniques to study the relaxation of individual polymers…
In battery modeling, the electrode is discretized at the macroscopic scale with a single representative particle in each volume. This lacks the accurate physics to describe interparticle interactions in electrodes. To remedy this, we…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in…
For the first time, the combination of experimental preparation and results of fully atomistic simulations of an oligoelectrolyte multilayer (OEM) made of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt)…
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. Glassy dynamics are also challenging for atomistic…
Density functional theory and ab initio molecular dynamics simulations are applied to investigate the initial steps of ethylene carbonate (EC) decomposition on spinel Li(0.6)Mn(2)O(4) (100) surfaces. EC is a key component of the electrolyte…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…