相关论文: Iodine molecule modifications with high pressure
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We study the evolution of molecular hydrogen on the grain surfaces and in the gas phase using both the rate equation (which tracks the average number of molecules) and the master equation (which tracks the expectation values of molecules).…
The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
In molecules like hydrogen, most chemical bonds are formed by sharing two electrons from each atom in the bonding molecular orbital (two-center-two-electron (2c2e) bonding). There are, however, different kinds of chemical bonding. The I3-…
The Galaxy is in continuous elemental evolution. Since new elements produced by dying stars are delivered to the interstellar medium, the formation of new enerations of stars and planetary systems is influenced by this metal enrichment. We…
The formation of molecular clouds out of HI gas is the first step toward star formation. Its metallicity dependence plays a key role to determine star formation through the cosmic history. Previous theoretical studies with detailed chemical…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of…
The role of feedback from massive stars is believed to be a key element in the evolution of molecular clouds. We use high-resolution 3D SPH simulations to explore the dynamical effects of a single O7 star located at the centre of a…
We show that ionization and dissociation can be influenced separately in a molecule with appropriate external noise. Specifically we investigate the hydrogen molecular ion under a stochastic force quantum mechanically beyond the…
Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.
Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
Positions of protons in DNA hydrogen bonds are fundamental for the fidelity of the replication process. Because the hydrogen bond is partially covalent the electronic structure of DNA plays an important role in the replication process.…
The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…
We study the formation and evolution of several molecules in a collapsing interstellar cloud using a reasonably large reaction network containing more then four hundred atomic and molecular species. We employ a time dependent, spherically…
High pressure is a proven effective tool for modulating inter-layer interactions in semiconducting transition metal dichalcogenides, which leads to significant band structure changes. Here, we present an extended infrared study of the…
Hydrogen as a fuel can be stored safely with high volumetric density in metals. It can, however, also be detrimental to metals causing embrittlement. Understanding fundamental behavior of hydrogen at atomic scale is key to improve the…
In the framework of classical statistical mechanics and assuming the electronic ground-state Born-Oppenheimer approximation, we show in this work that a dependence of the equilibrium bond-length on the available volume is to be expected for…