相关论文: Ab initio molecular dynamics study of liquid metha…

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…

The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…

Synchrotron X-ray diffraction experiments and molecular dynamics simulations have been performed on simple aliphatic aldehydes, from propanal to nonanal. The performance of the OPLS all-atom interaction potential model for aldehydes has…

Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…

Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…

We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…

Self-diffusion and radial distribution functions are studied in a strongly confined Lennard-Jones fluid. Surprisingly, in the solid-liquid phase transition region, where the system exhibits dynamic coexistence, the self-diffusion constants…

Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…

The presence of methanol among the common ice components in interstellar clouds and protostellar envelopes has been confirmed by the James Webb Space Telescope. Methanol is often detected in the gas phase toward lines of sight shielded from…

When analyzing the broadband absorption spectrum of liquid water (10^10 - 10^13 Hz), we find its relaxation-resonance features to be an indication of Frenkel's translation-oscillation motion of particles, which is fundamentally inherent to…

The aim of this study is to investigate the distribution and excitation of the methanol gas around Cep A and to describe the physical conditions of the region. In addition the large scale abundance distribution is determined in order to…

The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…

Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…

The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…

The dynamical heterogeneity in supercooled liquids measured by a molecular dynamics simulation has been quantified on the basis of the multifractal formalism. The singularity spectrum becomes broader as the glass transition is approached.…

Since the structural transformations observed in water-ethanol binary mixtures are apparently driven by relatively weak intermolecular forces (like hydrophobicity and hydrogen bonding) that often cooperate to form self assembled structures,…

We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…

Environmental molecular beam experiments are used to examine water interactions with liquid methanol films at temperatures from 170 K to 190 K. We find that water molecules with 0.32 eV incident kinetic energy are efficiently trapped by the…

We present an Instantaneous Normal Modes analysis of liquid HF aimed to clarify the origin of peculiar dynamical properties which are supposed to stem from the arrangement of molecules in linear hydrogen-bonded network. The present study…

We have established a comprehensive study of the molecular dynamics of the menthol-thymol mixture, the prototype of the new class of type V deep eutectic solvents. Dielectric spectroscopy and differential scanning calorimetry were combined…