Molecular dynamics simulation of NMR powder lineshapes of linear guests in structure I clathrate hydrates

We perform molecular dynamics simulations (up to 6 ns) for the structure I clathrate hydrates of linear molecules CS, CS(2), OCS, and C(2)H(2) in large cages at different temperatures in the stability range to determine the angular distribution and dynamics of the guests in the large cages. The long axes of linear guest molecules in the oblate large structure I clathrate hydrate cages are primarily confined near the equatorial plane of the cage rather than axial regions. This non-uniform spatial distribution leads to well-known anisotropic lineshapes in the solid-state NMR spectra of the guest species. We use the dynamic distribution of guest orientations in the cages during the MD simulations at different temperatures to predict the (13)C NMR powder lineshapes of the guests in the large cages. The length of the guests and intermolecular interactions of the guests in the water cages determine the angular distribution and the mobility of the guests in the sI large cages at different temperatures. At low temperatures the range of motion of the guests in the cages are limited and this is reflected in the skew of the predicted (13)C lineshapes. As the guest molecules reach the fast motion limit at higher temperatures, the lineshapes for CS, OCS, and C(2)H(2) are predicted to have the "standard" powder lineshapes of guest molecules.     

Phonon-mediated anomalous dynamics of defects

Dynamics of an array of line defects interacting with a background elastic medium is studied in the linear regime. It is shown that the inertial coupling between the defects and the ambient phonons leads to an anomalous response behavior for the deformation modes of a defect-lattice, in the form of anisotropic and anomalous mass and elastic constants, resonant dissipation through excitation of phonons, and instabilities. The case of a single fluctuating line defect is also studied, and it is shown that it could lead to formation of shock waves in the elastic medium for sufficiently high frequency deformation modes.Received: 18 February 2003, Published online: 23 July 2003PACS: 63.20.Mt Phonon-defect interactions - 61.72.Bb Theories and models of crystal defects - 66.30.Lw Diffusion of other defects     

Accurate gamma ray spectrum analysis

The problem of gamma ray spectrum analysis has been is studied. The difficulties encountered by different methods are explained. An empirical method which uses an experimental peak for the analysis of spectrum is developed. This method utilizes the simple algorithm of linear least squares and is able to analyze the multiplets. It gives more accurate results than other ones. It is well adapted for automatic treatment of gamma ray spectra by small computers.     

Weakly Douglas Finsler metrics

Periodica Mathematica Hungarica - In this paper, we define a weaker notion of Douglas metrics, namely weakly Douglas metrics. A Finsler metric satisfies a projectively invariant equation...     

Operator maps of Jensen-type

Let \(\mathbb {B}_J({\mathcal {H}})\) denote the set of self-adjoint operators acting on a Hilbert space \(\mathcal {H}\) with spectra contained in an open interval J. A map \(\Phi :\mathbb {B}_J({\mathcal {H}})\rightarrow {{\mathbb {B}}}({\mathcal {H}})_\text {sa} \) is said to be of Jensen-type if

$$\begin{aligned} \Phi (C^*AC+D^*BD)\le C^*\Phi (A)C+D^*\Phi (B)D \end{aligned}$$

for all \( A, B \in \mathbb {B}_J({\mathcal {H}})\) and bounded linear operators C, D acting on \( \mathcal {H} \) with \( C^*C+D^*D=I\), where I denotes the identity operator. We show that a Jensen-type map on an infinite dimensional Hilbert space is of the form \(\Phi (A)=f(A)\) for some operator convex function f defined in J.

     

A note on “A new method for solving fully fuzzy linear programming problems”

This note shows that solving fully fuzzy linear programming (FFLP) model presented by Kumar et al. [A. Kumar, J. Kaur, P. Singh, A new method for solving fully fuzzy linear programming problems, Appl. Math. Model. 35 (2011) 817–823] needs some corrections to make the model well in general. A new version is provided in this note. A simple example is also presented to demonstrate the new form.     

DFT study of SiO2 nanoparticles as a drug delivery system: structural and mechanistic aspects

Structural Chemistry - Adsorption and reaction mechanisms for the noncovalent and covalent functionalization of SiO2 nanoparticle (SiNP) with gemcitabine (GEM) anticancer drug have been...     

Multi-objective optimization on the machining parameters for bio-inspired nanocoolant

Journal of Thermal Analysis and Calorimetry - The emphasis of this paper is to evaluate the thermophysical properties of crystalline nanocellulose (CNC)-based nanofluid and the optimized machining...     

State of the art on flow and heat transfer performance of compact fin-and-tube heat exchangers

Journal of Thermal Analysis and Calorimetry - The need for better thermal–hydraulic performance of heat exchangers remains the primary reason for further improving the design of heat...