Effect of Variations of Amine Content and Network Branching on Thermomechanical Properties of Epoxy Systems.

In thermosetting epoxies, thermomechanical properties can be enhanced by conscious selection of curing agents. Full cross-linking leads to a maximum in the glass- transition temperature. However, the relation between the glass transition temperature and the epoxy matrix depends on several factors beyond the cross-linking degree, such as the molecular weight of the polymers, network organization, amount of branching, and the presence of hydrogen bonds.

Effect of the Ion, Solvent, and Thermal Interaction Coefficients on Battery Voltage.

In order to increase the adoption of batteries for sustainable transport and energy storage, improved charging and discharging capabilities of lithium-ion batteries are necessary. To achieve this, accurate data that describe the internal state of the cells are essential. Several models have been derived, and transport coefficients have been reported for use in these models.

Charge Transport in Water-NaCl Electrolytes with Molecular Dynamics Simulations.

A systematic description of microscopic mechanisms is necessary to understand mass transport in solid and liquid electrolytes. From Molecular Dynamics (MD) simulations, transport properties can be computed and provide a detailed view of the molecular and ionic motions. In this work, ionic conductivity and transport numbers in electrolyte systems are computed from equilibrium and nonequilibrium MD simulations.

Theoretical and Experimental Determination of Thermomechanical Properties of Epoxy-SiO Nanocomposites.

Improvements in the thermomechanical properties of epoxy upon inclusion of well-dispersed SiO nanoparticles have been demonstrated both experimentally and through molecular dynamics simulations. The SiO was represented by two different dispersion models: dispersed individual molecules and as spherical nanoparticles. The calculated thermodynamic and thermomechanical properties were consistent with experimental results.

Equation of state for confined fluids.

Fluids confined in small volumes behave differently than fluids in bulk systems. For bulk systems, a compact summary of the system's thermodynamic properties is provided by equations of state. However, there is currently a lack of successful methods to predict the thermodynamic properties of confined fluids by use of equations of state, since their thermodynamic state depends on additional parameters introduced by the enclosing surface.

Small size effects in open and closed systems: What can we learn from ideal gases about systems with interacting particles?

Small systems have higher surface area-to-volume ratios than macroscopic systems. The thermodynamics of small systems therefore deviates from the description of classical thermodynamics. One consequence of this is that properties of small systems can be dependent on the system's ensemble.

Chemical Potential Differences in the Macroscopic Limit from Fluctuations in Small Systems.

We present a new method for computing chemical potential differences of macroscopic systems by sampling fluctuations in small systems. The small system method, presented by Schnell et al. [Schnell et al.

Crystal Structure Influences Migration along Li and Mg Surfaces.

Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the (MEB) for surface transport as a descriptor for dendrite nucleation and compare Li to Mg. Density functional theory calculations show that the MEB for the hexagonal close-packed structure is 40 and 270 meV lower than that of the body-centered cubic structure for Li and Mg, respectively.