Related papers: High-precision molecular dynamics simulation of UO…
Modeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks ReaxFF, 2NN-MEAM, and SNAP potentials…
Thermal and mechanical properties of two-dimensional nanomaterials are commonly studied by calculating force constants using the density functional theory (DFT) and classical molecular dynamics (MD) simulations. Although DFT simulations…
Effective collision strengths for forbidden transitions among the 5 energetically lowest finestructure levels of O II are calculated in the Breit-Pauli approximation using the R-matrix method. Results are presented for the electron…
General Fusion is building the Fusion Demonstration Plant to demonstrate a magnetized target fusion scheme in which a deuterium plasma is heated from 200 eV to 10 keV by piston-driven compression of a liquid-lithium liner. The multilayer…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
Quantum molecular dynamic (QMD) simulations are introduced to study the thermophysical properties of liquid deuterium under shock compression. The principal Hugoniot is determined from the equation of states, where contributions from…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of…
Molecular dynamics (MD) is an important research tool extensively applied in materials science. Running MD on a graphics processing unit (GPU) is an attractive new approach for accelerating MD simulations. Currently, GPU implementations of…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…
In the present paper, the flames imitating Moderate and Intense Low Oxygen Dilution (MILD) combustion are studied using the Probability Density Function (PDF) modeling approach. Two burners which imitate MILD combustion are considered for…
Using molecular dynamics simulations, we perform the first direct tests of three proposed models for the pair correlation functions of strongly coupled plasmas with species of unequal temperature. The models are all extensions of the…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
This paper presents an improved mixed-integer model for the Thermal Unit Commitment Problem. By introducing new variables for the temperature of each thermal unit, the off-time-dependent start-up costs are modeled accurately and with a…