Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules
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Recent technological advancements have enabled the development and deployment of low-cost consumer grade monitors for ubiquitous and time-resolved indoor air quality monitoring. With their reliable performance, this technology could be instrumental in enha ...
Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...
Quantum antiferromagnets have proven to be some of the cleanest realizations available for theoretical, numerical, and experimental studies of quantum fluctuation effects. At finite temperatures, however, the additional effects of thermal fluctuations in t ...
The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach.
The time-resolved analytical data were collected using a controlled-composition method and i ...
Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...
Nine accurate experimental data sets on amorphous calcium carbonate (ACC) formation in dilute solution were collected varying temperature and pH. The entire precipitation process is described using a complete thermodynamic-kinetic model. The thermodynamic ...
The GP(I) zone formation during quench is simulated in an industrial Aluminumalloy AA7449 75mmthick plate by using a multi-class precipitation model. For this purpose, results of in situ SAXS experiments are reported. A methodology is presented that takes ...
We present thermodynamic and neutron-scattering measurements on the quantum spin ice candidate Nd2Zr2O7. The parametrization of the anisotropic exchange Hamiltonian is refined based on high-energyresolution inelastic neutron-scattering data together with t ...
We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...
The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...