相关论文: A Search for Alternative Solid Rocket Propellant O…
In this paper we study the structure and thermochemical properties of some new polycarbonyl compounds, with particular attention devoted to the study of (CO)$_n$ complexes, which are expected to be present in magnegases^TM. The latter are…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
High energy materials such as polymer bonded explosives are commonly used as propellants. These particulate composites contain explosive crystals suspended in a rubbery binder. However, the explosive nature of these materials limits the…
Aims: We aim to simulate radial profiles of molecular abundances and the gas temperature in cold and heavily shielded starless cores by combining chemical and radiative transfer models. Methods: A determination of the dust temperature in a…
A condensed matter platform for analogue simulation of complex two-dimensional molecular bonding configurations, based on optically trapped exciton-polariton condensates is proposed. The stable occupation of polariton condensates in the…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…
Atmospheric convection behaves differently in hydrogen-rich atmospheres compared to higher mean molecular weight atmospheres due to compositional gradients of tracers. Previous 1D studies predict that when a condensible tracer exceeds a…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
High energy density is always a key goal for developments of energy storage or energetic materials (EMs). Except exploring novel EMs with high chemical energy, it is also desirable if the traditional EMs could be assembled at a higher…
We have reviewed the chemistry and cooling behaviour of low-density (n<10^4 cm^-3) primordial gas and devised a cooling model wich involves 19 collisional and 9 radiative processes and is applicable for temperatures in the range (1 K < T <…
In the present work we detail how the many-body potential energy landscape of interatomic potentials for carbon can be explored by utilising the nested sampling algorithm, allowing the calculation of their pressure-temperature phase diagram…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…
This study presents a computational investigation of X4H15 compounds (where X represents a metal) as potential superconductors at ambient conditions or under pressure. Through systematic density functional theory calculations and…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…
Two different types of experiments were performed. In the first experiment, we studied the low-temperature condensation of vaporized graphite inside bulk liquid helium, while in the second experiment, we studied the condensation of single…
One of the least understood properties of comets is the compositional structure of their nuclei, which can either be homogeneous or heterogeneous. The nucleus structure can be conveniently studied at millimeter wavelengths, using…