Search results for "Category"

Inverse simulated annealing for the determination of amorphous structures

2013

We present a new and efficient optimization method to determine the structure of disordered systems in agreement with available experimental data. Our approach permits the application of accurate electronic structure calculations within the structure optimization. The new technique is demonstrated within density functional theory by the calculation of a model of amorphous carbon.

Coupled petrological-geodynamical modeling of a compositionally heterogeneous mantle plume

2018

Abstract Self-consistent geodynamic modeling that includes melting is challenging as the chemistry of the source rocks continuously changes as a result of melt extraction. Here, we describe a new method to study the interaction between physical and chemical processes in an uprising heterogeneous mantle plume by combining a geodynamic code with a thermodynamic modeling approach for magma generation and evolution. We pre-computed hundreds of phase diagrams, each of them for a different chemical system. After melt is extracted, the phase diagram with the closest bulk rock chemistry to the depleted source rock is updated locally. The petrological evolution of rocks is tracked via evolving chemi…

Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio

2016

Abstract The atomic structure of calcium-silicate-hydrate (C1.67–S–H x ) has been studied. Atomistic C–S–H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the different structures. An extensive set of periodic structures of C–S–H with variation of water content was created, and then optimized using molecular dynamics with reactive force field ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C–S–H. The new geometries of C–S–H, reported in this paper, show lower relative energy with respect to the geometries from the original definition of C–S…

Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and ab Initio Study

1997

We present a study of the torsional potential of biisothianaphthene and compare it to that of bithiophene. The calculations are performed at the ab initio and semiempirical Hartree−Fock (HF), ab initio post-Hartree−Fock, and density functional theory (DFT) levels. Our study has two major aims:  (i) on the physico-chemical side, to asses the optimal conformation of biisothianaphthene and evaluate the rotational barriers toward coplanar structures and (ii) on the methodological side, to asses the usefulness of DFT approaches. In contrast to previous estimates, the torsional potential of biisothianaphthene is found to differ markedly from that of bithiophene. For biisothianaphthene, strongly r…

Rotational spectrum and equilibrium structure of silanethione, H2SiS

2008

Unsubstituted silanethione, H(2)Si=S, has been characterized experimentally for the first time by means of rotational spectroscopy; the equilibrium structure of this fundamental molecule has been evaluated through a combination of experimental data from a total of ten isotopologues and results of high-level coupled-cluster calculations.

Average versus local structure in K2NiF4-type LaSrAlO4: direct experimental evidence of local cationic ordering

2012

The long-range ordering of a crystalline material can be accurately determined by analyzing the Bragg intensities and positions. In contrast, direct observation of short-range ordering in crystalline materials, which is increasingly considered of fundamental importance to unravel the structure-property relationships that underpin their technological applications, is a challenging task. In this study we have investigated the structure of LaSrAlO4, a representative example of compounds with the K2NiF4-type structure. By the combined use of synchrotron and neutron diffraction, pair distribution function analysis, Al-27 MQMAS NMR and atomistic simulations we have highlighted differences between…

Synthesis, Structure, and Electrical Properties of Ta 4 FeTe 4

1995

Ta4FeTe4 has been synthesized and its structure determined by single-crystal X-ray methods. It crystallizes in the ortho-rhombic space group Pbam with Z = 4 and a = 10.514(5), b = 18.275(7), and c = 4.815(1) A. Ta4FeTe4 has a chain structure built up by Fe-centered Ta8-square antiprisms sharing common square faces. The resistivity of Ta4FeTe4 has been measured by a two-point method. Ta4FeTe4 shows metallic behavior. The structure of Ta4FeTe4 is discussed in relation to other early transition metal cluster compounds. A rational approach to the synthesis of related compounds is proposed.

Montecarlo calculation of the structure of liquid acetonitrile

1992

Abstract A Montecarlo calculation of the structure of liquid acetonitrile, based on a Lonnard-Jones ab initio potential, has been performed. Pair correlation functions between all the heavy atoms are obtained for distances within 8 A°. The features of the obtained structure are discussed.

ChemInform Abstract: Synthesis and Structure of ThTe2I2.

2010

Mimicking shear zones: An example from Wadi Filk, Jordan

2017

Abstract Ductile shear zones can develop in at least two ways: (1) a nucleus can grow laterally by free propagation into undeformed host rock, like most faults or joints; (2) the zone may nucleate and grow on or in a planar discontinuity and mimick its orientation. Most small-scale ductile shear zones are mimicking zones, but large-scale ductile shear zones could be free-propagating. The Wadi Filk mylonite zone in Jordan is a two km long, ten meter wide mylonite zone flanked by ultramylonite zones, developed in undeformed Neoproterozoic porphyritic monzogranite. Since mineral and major element composition of mylonite and monzogranite are identical, the structure seems to have formed by free…