Search results for "dynamics"
showing 10 items of 9782 documents
Interactions between chemical evolution (hydration) and physical evolution (setting) in the case of tricalcium silicate
1994
This paper describes recent experimental results concerning investigation of the parameters which determine, on the one hand, the kinetics of hydration of tricalcium silicate and the thermodynamic, morphological and structural characteristics of C-S-H and, on the other hand, the evolution of the particle interactions at the origin of setting. It is shown that, in both cases, lime concentration in solution is the most important parameter. As a consequence, the chemical evolution of the system, which controls the lime concentration in solution, determines the nature of particle interactions and the physical evolution of the suspension or paste. In return, the contacts, between particles, resu…
Glass Transition and Food Technology: A Critical Appraisal
2002
ABSTRACT: Most low water content or frozen food products are partly or fully amorphous. This review will discuss the extent to which it is possible to understand and predict their behavior during processing and storage, on the basis of glass transition temperature values (Tg) and phenomena related to glass transition. Two main conclusions are provisionally proposed. Firstly, glass transition cannot be considered as an absolute threshold for molecular mobility. Transport of water and other small molecules takes place even in the glassy state at a significant rate, resulting in effective exchange of water in multi-domains foods or sensitivity to oxidation of encapsulated materials. Texture pr…
Effects of pressure, temperature and atomic exchanges on phase separation dynamics in Au/Ni(111) surface alloy: Kinetic Monte Carlo study
2015
Abstract Instability of the Au/Ni(111) surface alloy is studied in different CO gas pressure, p , and temperature limits using kinetic Monte Carlo simulations. We analyze the reaction front dynamics and formation of Au clusters using the model which takes into account surface adatom pair and three-body interactions, CO adsorption and desorption, catalytic carbonyl formation reaction, Au and Ni adatom diffusion and their concerted exchange. Variation of interaction parameters allows us to identify three possible reaction front propagation limits with different pressure dependencies: (i) slow channel-like flow in agreement with experimental data [1] (step flow rate, R , increases with p ), (i…
Understanding the microscopic origin of gold nanoparticle anisotropic growth from molecular dynamics simulations.
2013
We use molecular dynamics simulations in order to understand the microscopic origin of the asymmetric growth mechanism in gold nanorods. We provide the first atomistic model of different surfaces on gold nanoparticles in a growing electrolyte solution, and we describe the interaction of the metal with the surfactants, namely, cetyltrimethylammonium bromide (CTAB) and the ions. An innovative aspect is the inclusion of the role of the surfactants, which are explicitly modeled. We find that on all the investigated surfaces, namely, (111), (110), and (100), CTAB forms a layer of distorted cylindrical micelles where channels among micelles provide direct ion access to the surface. In particular,…
Dynamic Molecular Graphs: “Hopping” Structures
2013
This work aims to contribute to the discussion about the suitability of bond paths and bond-critical points as indicators of chemical bonding defined within the theoretical framework of the quantum theory of atoms in molecules. For this purpose, we consider the temporal evolution of the molecular structure of [Fe{C(CH2 )3 }(CO)3 ] throughout Born-Oppenheimer molecular dynamics (BOMD), which illustrates the changing behaviour of the molecular graph (MG) of an electronic system. Several MGs with significant lifespans are observed across the BOMD simulations. The bond paths between the trimethylenemethane and the metallic core are uninterruptedly formed and broken. This situation is reminiscen…
Crystalline self-assembly induced by aromatic edge-to-face interactions: the crystal structure of 2,6,6,10-tetrabenzyl-2,10-diaza-6-azonia[11]paracyc…
2002
The crystal structure of 2,6,6,10-tetrabenzyl-2,10-diaza-6-azonia[11]paracyclophane bromide reveals several intermolecular aromatic edge-to-face interactions which are important in the three-dimensional growing of the crystalline structure. Molecular dynamics and semiempirical studies indicate that the conformer found in the crystal is not the most stable in solution confirming the important role that edge-to-face interactions play in the structural arrangement found in the solid state.
Impact of the synergistic collaboration of oligothiophene bridges and ruthenium complexes on the optical properties of dumbbell-shaped compounds.
2012
The linear and non-linear optical properties of a family of dumbbell-shaped dinuclear complexes, in which an oligothiophene chain with various numbers of rings (1, 3, and 6) acts as a bridge between two homoleptic tris(2,2'-bipyridine)ruthenium(II) complexes, have been fully investigated by using a range of spectroscopic techniques (absorption and luminescence, transient absorption, Raman, and non-linear absorption), together with density functional theory calculations. Our results shed light on the impact of the synergistic collaboration between the electronic structures of the two chemical moieties on the optical properties of these materials. Experiments on the linear optical properties …
Berechnung der viskositätszahl und der diffusionskonstante hochpolymerer stoffe mit hilfe eines stäbchenmodells
1953
Die Viskositatszahl linearer Hochpolymerer wird nach zwei Kugelmodellen und einem Stabchenmodell berechnet. Es zeigt sich, das ein kugelsymmetrischer Korper die Reibungsverhaltnisse geknauelter Fadenmolekule nicht richtig erfassen kann. Auf Grund eines Stabchenmodells, dessen Lange der grosten Ausdehnung des Knauels (1,4 hst) entspricht, wird die Gleichung. abgeleitet, in welcher die Konstante Φ2 den universellen Wert 1,3.1023 besitzt, awahrend Φ1 von speziellen hydrodynamischen Verhaltnissen im Knauel abhangt. Bei hoheren Molekulargewichten ist Φ1 ein annahernd konstanter Bruchteil des 2. Terms, so das die vereinfachte Gleichung mit Φ′ = 1,62.1023 annahernde Gultigkeit besitzt. Die Absolut…
Graphical representation of polynuclear acid-base and complex equilibria.
1983
Abstract A calculation procedure for diagrams of log CM = ƒ(pL) at various values of the ratio of analytical concentrations, CL/CM, in polynuclear binary systems is described. The diagrams are useful in the resolution of analytical problems of practical interest involving acid-base equilibria (such as the preparation of buffer solutions) and complex equilibria. The presence of a solid phase is also considered.
Negative thermal expansion of quartz glass at low temperatures: An ab initio simulation study
2017
Abstract Using a mixed classical Molecular dynamics (MD)/ab initio simulation scheme combined with a quasi-harmonic approximation, we calculate the linear thermal expansion coefficient αL(T) in vitreous silica glasses. The systems are first cooled down by classical MD simulations. Then they are structurally relaxed by ab initio DFT calculations. The vibrational properties are calculated employing the frozen phonon method, and these results are finally used to calculate the Helmholtz free energy as a function of volume. In agreement with experiments, our simulations predict that αL(T) is negative at low temperatures up to T ≈ 150 K. In this low-temperature regime, the simulation results are …