相关论文: On the microscopic structure of neat linear alkyla…

Aqueous alkylamine mixtures are studied by computer simulations in order to understand the microscopic origin of the water rich side prominent x-ray scattering pre-peaks reported in a recent study. These pre-peaks are puzzling in view of…

The X-ray scattering intensities I(k) of linear alkanols OH(CH2)n-1CH3, obtained from experiments (methanol to 1-undecanol) and computer simulations (methanol to 1-nonanol) of different force field models, are comparatively studied,…

Aqueous mixtures of small molecules, such as lower n-alkanols for example, are known to be micro-segregated, with domains in the nano-meter range. One consequence of micro-segregated domains would be the existence of long range…

An interaction site-based model of two-dimensional alcohols is proposed as a follow up of the recent SSMB site-site model for 2D water [J. Mol. Liq. 386 (2023 122475]. Computer simulation studies indicate that the model exhibits hbond-type…

We present the first experimental characterization in molecular fragile glassformers of a 'prepeak that appears significantly below the main peak of the static structure factor. The temperature and density dependences of this prepeak are…

The total scattering structure factors of pure liquid n-pentanol, pentanal, and 5 of their mixtures, as determined by high energy synchrotron X-ray diffraction experiments, are presented. For the interpretation of measured data, molecular…

We propose a possible way to simulate a hump structure in the optical scattering rate. The optical scattering rate of correlated charge carriers can be defined within an extended Drude model formalism. When some electron and hole doped…

While radiation scattering data provides insight inside the microstructure of liquids, the Debye relation relating the scattering intensity $I(k)$ to the atom-atom structure factors $S_{ab}(k)$ shows that, ultimately, it is these individual…

We investigate the microscopic origin of water's anomalies by inspecting the hydrogen bond network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density-liquid (HDL) like environments. Specifically, we…

Crystallization of alkane mixtures has been studied extensively for decades. However, majority of the available data consider the behaviour of alkanes with chain length of 21 C-atoms or more. Furthermore, important information about the…

Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…

Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…

We investigate hard ellipsoids of revolution in a parameter regime where no long range nematic order is present but already finite size domains are formed which show orientational order. Domain formation leads to a substantial slowing down…

(Abridged) We present a parameter study of offset mergers between clusters of galaxies. Using the Eulerian hydrodynamics/N-body code COSMOS, we simulate mergers between nonisothermal, hydrostatic clusters with a steep central dark matter…

We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting…

Computer simulations using atomistic model are carried out to investigate the stability of ternary systems of pure or mixed fatty alcohols, cetrimide, and water. These semi$-$solid oil-in-water systems are used as the main component of…

High energy proton-proton and antiproton-proton elastic scattering are studied first in a model where the nucleon has an outer cloud and an inner core. Elastic scattering is viewed as due to two processes: a) diffraction scattering…

Models for structure formation attempt to predict the power spectrum of density perturbations in the present universe from the initial power spectrum and the nature of dark matter. Observational constraints on the power spectrum at…

Aqueous mixtures of 1-propanol have been investigated by high-energy synchrotron X-ray diffraction upon cooling. X-ray weighted total scattering structure factors of 6 mixtures, from 8 mol% to 89 mol% alcohol content, as well as that of…

Study of cosmic dust and planetary aerosols indicate that some of them contain a large number of aggregates of the size that significantly exceeds the wavelengths of the visible light. In some cases such large aggregates may dominate in…