Related papers: Structural and dynamical characteristics of mesosc…
We report results of the observations of 15 regions in several molecular lines for a statistical study of massive cluster-forming clumps. We identified 24 clumps based on the C18O (J=1-0) data obtained by the NRO 45 m telescope, and found…
The dynamics of soft colloids in solutions is characterized by internal collective motion as well as center-of-mass diffusion. Using neutron scattering we demonstrate that the competition between the relaxation processes associated with…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
This paper presents the first substantial study of the chemistry of the envelopes around a sample of 18 low-mass pre- and protostellar objects for which physical properties have previously been derived from radiative transfer modeling of…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
We present observations of HCO+ and H^13CO+, N2H+, HCS+, HCN and HN^13C, SO and ^34SO, CCH, SO_2, and CH_3OH-E towards a sample of 27 high-mass clumps coincident with water maser emission. All transitions are observed with or convolved to…
Surface nanobubbles are stable gaseous phases in liquids that form on solid substrates. While their existence has been confirmed, there are many open questions related to their formation and dissolution processes along with their structures…
The proton dynamics of a 2D water monolayer confined inside a graphene slit pore is studied in Cartesian and molecular frames of reference using molecular dynamics simulations. The vibrational density of states of the proton was calculated…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
This work explored the spatial distribution of C$^{17}$O, SiO, HC$_{3}$N and SO$_{2}$ molecules, as well as the energetics of outflows in G358.46$-$0.39 proto-cluster using ALMA band 7 archival data, with the aim of providing an improved…
The experimental observation of collective behaviour in proton-proton and proton-nucleus collisions poses a fundamental theoretical question regarding the proper characterization of the initial state underlying hydrodynamic evolution. While…
Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern…
Small molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH$_2$(OH)$_2$], carboxylic acid conjugates (HCOOH and HCOONa), an…
We use molecular dynamics simulations to study a model of the gelation transition with a dynamic bond forming procedure. After establishing evidence for 3D percolation as the static universality class, we turn our attention to the dynamics…
In this theoretical study, we report an investigation on the behavior of two neutron separation energy, differential variation of the separation energy and the abnormality in nuclear charge radius along the isotopic and isotonic chains of…
Bubble nuclei are characterized by a depletion of their central density. Their existence is examined within three different theoretical frameworks: the shell model as well as non-relativistic and relativistic microscopic mean-field…
Nanostructured proton-conducting ceramics (PCCs) have attracted considerable interest as moderate-temperature proton conductors. Structure dynamics during proton conduction, particularly at grain boundaries, are crucial for stability and…
Molecular segregation in methanol-water mixtures is studied across a wide concentration range as a function of temperature and pressure. Cluster distributions obtained from both neutron diffraction and molecular dynamics simulations point…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
A good representation of mesoscopic fluids is required to combine with molecular simulations at larger length and time scales (De Fabritiis {\it et. al}, Phys. Rev. Lett. 97, 134501 (2006)). However, accurate computational models of the…