Search results for "Thermodynamic"
showing 10 items of 2971 documents
Encapsulation capacity and natural payload delivery of an anticancer drug from boron nitride nanotube.
2016
The behavior of confined anticancer carboplatin (CPT) molecules in a single (10, 10) boron nitride nanotube (BNNT) was studied by means of molecular dynamics simulations. Our study revealed a very large storage capacity of BNNT. Analysis of the energy profiles depending on the number of confined molecules, and on their spatial organization allowed us to quantify the ability of BNNT to vectorize CPT. Indeed, BNNT despite its small radius presented a large inner volume that favored stable encapsulation of multiple active anticancer molecules. Moreover, in our molecular dynamics simulations, the empty BNNT and the BNNT filled with CPT diffused spontaneously to the cell membrane and were able t…
Pressure-induced chemical decomposition of copper orthovanadate (α-Cu3V2O8)
2021
The high pressure stability of α-Cu3V2O8 has been investigated via complementary high pressure synchrotron X-ray diffraction experiments and theoretical density functional theory calculations. The results of both experiment and theory are in close agreement. The main result of this work is that α-Cu3V2O8 undergoes a pressure-induced chemical decomposition into CuO and V2O5 at a modest pressure of ∼1.35 GPa according to the experimental observations, and at ∼2.45 GPa according to the calculations. The decomposition is investigated with enthalpy calculations and one of the main driving factors is the stability of the octhedral oxygen-coordination of the metal atoms in the decompositon product…
Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study
2009
Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried out for all phases involved. The following sequence of pressure-driven structural transitions has been found: ${\text{CrVO}}_{4}$-type, $Cmcm$ (in parenthesis the transition pressure), $\ensuremath{\rightarrow}$ zircon-type, $I{4}_{1}/amd$ (0.8 GPa), $\ensuremath{\rightarrow}$ scheelite-type, $I{4}_{1}/a$ (3.8 GPa). At higher pressure the last phase is found to be stable at least up to 25 GPa. The equation of state of the different polymorphs is also reported. We found that t…
Empirical molecular dynamics study of structural, elastic and thermodynamic properties of zinc-blende-like SiGe compound
2004
Abstract A three-body potential coupled with a molecular-dynamics method is used to calculate structural and thermodynamic properties of the hypothetical IV–IV compound SiGe in zinc-blende phase. A good agreement between the calculated and theoretical values of the lattice constant, the bulk modulus and its derivative, and the cohesive energy is obtained. We also compute the elastic constants, Debye temperature, lattice thermal expansion, and the specific heat. We investigate also, the structural properties of SiGe when rock-salt phase appears.
Enthalpies of solution and dilution of butanol and pentanol in dodecyltrimethylammonium bromide micellar solutions
1987
The enthalpies of solution and of dilution of 1-butanol and 1-pentanol were measured in micellar solutions of dodecyltrimethylammonium bromide by systematically changing the concentration of alcohols and surfactant. The enthalpies of solution at infinite dilution of alcohols at each surfactant concentration were evaluated from a linear plot. This quantity increases with surfactant concentration (up to 0.8m) with a curvature which depends on the alcohol alkyl chain length. The difficulties arising for a quantitative treatment of both the enthalpies of dilution and of solution at finite alcohol concentrations are discussed. The dependence on the surfactant concentration of the standard enthal…
Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks
2018
Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models. Furthermore, different charge schemes are tested to evaluate the electrostatic interaction for the CH4 dimer. The interaction parameters are optimized by fitting to interaction energies at the DFT level, which were themselves benchmarked against CCSD(T) calculations. The potentials obtained with both the pseudo-atom and full atomistic approaches describe accurately enough the average interaction in the methane dimer as well as in the graphene–methane system. Moreover, the atom–atom potentials also correctly provide the energies associated with different orientations of the molecu…
Effect of stiffness on the phase behavior of cubic lattice chains
2005
Gran canonica Monte Carlo (GCMC) simulazioni assistite da tecniche di riponderazione istogramma sono stati utilizzati per studiare l'effetto della flessibilità catena sul comportamento di soluzione fase di cubi catene reticolari corti con 4-32 segmenti. Ciò è stato fatto variando un parametro di rigidità gradualmente fino alla media calcolata end-to-end distanza avvicinato la lunghezza totale. Per entrambe le catene flessibili e rigide si è riscontrato che la temperatura critica, ottenuta tramite mista analisi dei campi di dimensioni finite, aumentata lunghezza della catena e la densità critica trasferisce a valori più bassi, in accordo con le osservazioni sperimentali. Il estrapolato lungh…
Molluscan Shell Proteins: Primary Structure, Origin, and Evolution
2007
In the last few years, the field of molluscan biomineralization has known a tremendous mutation, regarding fundamental concepts on biomineralization regulation as well as regarding the methods of investigation. The most recent advances deal more particularly with the structure of shell biominerals at nanoscale and the identification of an increasing number of shell matrix protein components. Although the matrix is quantitatively a minor constituent in the shell of mollusks (less than 5% w/w), it is, however, the major component that controls different aspects of the shell formation processes: synthesis of transient amorphous minerals and evolution to crystalline phases, choice of the calciu…
Three-dimensional hydration layer mapping on the (10.4) surface of calcite using amplitude modulation atomic force microscopy
2014
Calcite, the most stable modification of calcium carbonate, is a major mineral in nature. It is, therefore, highly relevant in a broad range of fields such as biomineralization, sea water desalination and oil production. Knowledge of the surface structure and reactivity of the most stable cleavage plane, calcite (10.4), is pivotal for understanding the role of calcite in these diverse areas. Given the fact that most biological processes and technical applications take place in an aqueous environment, perhaps the most basic - yet decisive - question addresses the interaction of water molecules with the calcite (10.4) surface. In this work, amplitude modulation atomic force microscopy is used…
A new simple approach to evaluate pedogenic clay transformation in a Vertic Calcisol
2006
The aim of this study is to characterize the pedogenic clay minerals by using simple approach: Mixing mineralogical and geochemical findings. The fine clay fractions (< 0.1 μm) of a Vertic Cambisol profile were studied by means of X-ray diffraction (XRD), infrared spectroscopy (FTIR) and cation exchange capacity (CEC). Qualitative and quantitative mineralogical compositions of the clay mixture were determined. Moreover, chemical equilibria and thermodynamic stabilities of minerals (calcite, gypsum, kaolinite, smectites and illites) were studied using results of ionic activities obtained from total concentration of various aqueous species in water extracts from soil-saturated pastes. XRD ana…