AtomSim: web-deployed atomistic dynamics simulator

AtomSim, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions, dynamical functions etc. It is also available as a Google App Engine-hosted web-deployed interface. Examples of a quartz molecular dynamics run and a hafnium dioxide phonon calculation are presented

The ReaxFF reactive force-field : development, applications and future directions

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method

Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study

This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized with carboxyl (COOH), amine (NH$_2$), nitro (NO$_2$), and hydroxyl (OH) groups. We demonstrate that carbophenes are promising candidates as adsorbents for these gasses. Carbophenes have larger CO$_2$ and CH$_4$ adsorption energies than other next-generation solid-state capture materials. Yet, the low predicted desorption temperatures mean they can be beneficial as air scrubbers in confined spaces. Functionalized carbophenes have H$_2$ adsorption energies usually observed in metal-containing materials. Further, the predicted desorption temperatures of H$_2$ from carbophenes lie within the DOE Technical Targets for Onboard Hydrogen Storage for Light-Duty Vehicles (DOEHST) operating temperature range. The possibility of tailoring the degree of functionalization in combination with selecting sufficiently open carbophene structures that allow for multiple strong interactions without steric hindrance (crowding) effects, added to the multiplicity of possible functional groups alone or in combination, suggests that these very light materials can be ideal adsorbates for many gases. Tailoring the design to specific adsorption or separation needs would require extensive combinatorial investigations

Low Frequency Impedance Behavior of Montmorillonite Suspensions: Polarization Mechanisms in theLow Frequency Domain

Large changes in permittivity have been observed as the frequency of an electromagnetic (EM) field applied to systems containing phases of contrasting permittivity is changed. Two mechanisms, polarization of a diffuse double layer (DDL) and polarization of the charge imbalance created by contact of two phases of different permittivity (the Maxwell-Wagner [MW] effect), are responsible for the frequency dependence of dielectric properties. To use the frequency dependence of dielectric properties to determine soil geometrical and electrochemical properties, the two mechanisms must be quantified. Three models of the frequency dependent dielectric properties, based on terms representing polarization of the electrical double layer that develops at the electrode surface, polarization of the DDL and the MW effect, were used to investigate the dielectric spectrum of montmorillonite suspensions. Dielectric spectra of suspensions of three particle-size separates (r \u3e 1.0 μm, 1.0 μm \u3e r \u3e 0.2 μm, 0.2 μm \u3e r) of homoionic (Na+ or Ca2+) were measured at a suspension density of 5.0 g of clay in 50 mL of water. Impedance plane plots suggested the contribution of three relaxation processes to the spectra. While all three models reproduced the data, they gave different interpretations of the data. Two models attributed relaxation in the kHz range to electrode polarization, relaxation at approximately 10 kHz to DDL polarization and relaxation at 1 MHz to MW polarization. The third model assigned MW polarization to the relaxation at 10 kHz and DDL polarization to the relaxation at 1 MHz