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This paper deals with the formulation, calibration, and validation of a Lattice Discrete Particle Model (LDPM) for the simulation of the pressure-dependent inelastic response of granular rocks. LDPM is formulated in the framework of…
Compatibilized polymer blends are a complex, yet versatile and widespread category of material. When the components of a binary blend are immiscible, they are typically driven towards a macrophase-separated state, but with the introduction…
As an important physical quantity to understand the internal structure of polymer chains, the structure factor is being studied both in theory and experiment. Theoretically, the structure factor of Gaussian chains have been solved…
In this paper we study a model describing a copolymer in a micro-emulsion. The copolymer consists of a random concatenation of hydrophobic and hydrophilic monomers, the micro-emulsion consists of large blocks of oil and water arranged in a…
Through extensive molecular simulations we determine a phase diagram of attractive, flexible polymer chains in two and three dimensions. A surprisingly rich collection of distinct crystal morphologies appear, which can be finely tuned…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
Collapse of the polymer chain upon the sharp decrease of solvent quality is studied. During collapse, any pair of polymer units appearing in a sufficiently close vicinity in space has the possibility with a certain probability to form an…
Constitutive equations are derived for the time-dependent behavior of particle-reinforced elastomers at isothermal loading with finite strains. A rubbery polymer is modelled as a network of macromolecules bridged by junctions which can slip…
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Motivated by the idea that intrinsically disordered proteins (IDPs) condense into liquid-like droplets within cells, we carry out Monte Carlo simulations of a polymer lattice model to study the relationship between charge patterning and…
We report the synthesis of complex salts made from the cationic surfactant dodecyltrimethyl-ammonium and diblock copolymers poly(acrylic acid)-block-poly(acrylamide) of different molecular weights. In water, the complex salts self-assemble…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We provide an introduction to molecular dynamics simulations in the context of the Kob-Andersen model of a glass. We introduce a complete set of tools for doing and analyzing the results of simulations at fixed NVE and NVT. The modular…
Polymer 3D printing is a broad set of manufacturing methods that permit the fabrication of complex architectures, and, as a result, numerous efforts focus on formulating processible chemistries that produce desirable material behavior in…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
The derivation of density functional energies from the random phase approximation of self-consistent mean field theory is generalized and applied to a binary blend of diblock copolymers and homopolymers. A nonlocal transformation is…
Amphiphilic polymers in aqueous solutions can self-assemble to form bilayer membranes, and their elastic properties can be captured by the well-known Helfrich model involving several elastic constants. In this paper, we employ the…
Scientific software is often driven by multiple parameters that affect both accuracy and performance. Since finding the optimal configuration of these parameters is a highly complex task, it extremely common that the software is used…