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C Angelié, J-M Soudan
The study of the thermodynamics and structures of iron clusters has been carried on, focusing on small clusters and initial icosahedral and fcc-cuboctahedral structures. Two combined tools are used. First, energy intervals are explored by the Monte Carlo algorithm, called σ-mapping, detailed in the work of Soudan et al. [J. Chem. Phys. 135, 144109 (2011), Paper I]. In its flat histogram version, it provides the classical density of states, gp (Ep ), in terms of the potential energy of the system. Second, the iron system is described by a potential which is called "corrected EAM" (cEAM), explained in the work of Basire et al...
May 7, 2017: Journal of Chemical Physics
Bjørn A Strøm, Jean-Marc Simon, Sondre K Schnell, Signe Kjelstrup, Jianying He, Dick Bedeaux
Small systems are known to deviate from the classical thermodynamic description, among other things due to their large surface area to volume ratio compared to corresponding big systems. As a consequence, extensive thermodynamic properties are no longer proportional to the volume, but are instead higher order functions of size and shape. We investigate such functions for second moments of probability distributions of fluctuating properties in the grand-canonical ensemble, focusing specifically on the volume and surface terms of Hadwiger's theorem, explained in Klain, Mathematika, 1995, 42, 329-339...
March 29, 2017: Physical Chemistry Chemical Physics: PCCP
Zheng Zhao, Adrian Fisher, Daojian Cheng
Understanding the phase diagram is the first step to identifying the structure-performance relationship of a material at the nanoscale. In this work, a modified nanothermodynamical model has been developed to predict the phase diagrams of Ag-Co nanoalloys with the size of 1 ∼ 100 nm, which also overcomes the difference in the predicted results between theory and simulation for the first time. Based on this modified model, the phase diagrams of Ag-Co nanoalloys with various polyhedral morphologies (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) have been predicted, showing good agreement with molecular dynamics simulations at the nanoscale of 1 ∼ 4 nm...
March 18, 2016: Nanotechnology
Grégory Guisbiers, Rubén Mendoza-Cruz, Lourdes Bazán-Díaz, J Jesús Velázquez-Salazar, Rafael Mendoza-Perez, José Antonio Robledo-Torres, José-Luis Rodriguez-Lopez, Juan Martín Montejano-Carrizales, Robert L Whetten, Miguel José-Yacamán
The alloy Au-Ag system is an important noble bimetallic phase, both historically (as "Electrum") and now especially in nanotechnology, as it is applied in catalysis and nanomedicine. To comprehend the structural characteristics and the thermodynamic stability of this alloy, a knowledge of its phase diagram is required that considers explicitly its size and shape (morphology) dependence. However, as the experimental determination remains quite challenging at the nanoscale, theoretical guidance can provide significant advantages...
January 26, 2016: ACS Nano
Nikolaos Spyropoulos-Antonakakis, Evangelia Sarantopoulou, Panagiotis N Trohopoulos, Aikaterina L Stefi, Zoe Kollia, Vassilios E Gavriil, Athanasia Bourkoula, Panagiota S Petrou, Sotirios Kakabakos, Vadim V Semashko, Alexey S Nizamutdinov, Alkiviadis-Constantinos Cefalas
Photodynamic therapy (PDT) involves the action of photons on photosensitive molecules, where atomic oxygen or OH(-) molecular species are locally released on pathogenic human cells, which are mainly carcinogenic, thus causing cell necrosis. The efficacy of PDT depends on the local nanothermodynamic conditions near the cell/nanodrug system that control both the level of intracellular translocation of nanoparticles in the pathogenic cell and their agglomeration on the cell membrane. Dendrimers are considered one of the most effective and promising drug carriers because of their relatively low toxicity and negligible activation of complementary reactions...
2015: Nanoscale Research Letters
Aikaterina L Stefi, Evangelia Sarantopoulou, Zoe Kollia, Nikolaos Spyropoulos-Antonakakis, Athanasia Bourkoula, Panagiota S Petrou, Sotirios Kakabakos, Georgios Soras, Panagiotis N Trohopoulos, Alexey S Nizamutdinov, Vadim V Semashko, Alkiviadis Constantinos Cefalas
The efficiency of penetration of nanodrugs through cell membranes imposes further complexity due to nanothermodynamic and entropic potentials at interfaces. Action of nanodrugs is effective after cell membrane penetration. Contrary to diffusion of water diluted common molecular drugs, nanosize imposes an increasing transport complexity at boundaries and interfaces (e.g., cell membrane). Indeed, tiny dimensional systems brought the concept of "nanothermodynamic potential," which is proportional to the number of nanoentities in a macroscopic system, from either the presence of surface and edge effects at the boundaries of nanoentities or the restriction of the translational and rotational degrees of freedom of molecules within them...
2015: Advances in Experimental Medicine and Biology
Grégory Guisbiers, Sergio Mejia-Rosales, Subarna Khanal, Francisco Ruiz-Zepeda, Robert L Whetten, Miguel José-Yacaman
Gold-copper (Au-Cu) phases were employed already by pre-Columbian civilizations, essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an important catalyst. The knowledge of the phase diagram is critical to understanding the performance of a material. However, experimental determination of nanophase diagrams is rare because calorimetry remains quite challenging at the nanoscale; theoretical investigations, therefore, are welcomed. Using nanothermodynamics, this paper presents the phase diagrams of various polyhedral nanoparticles (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) at sizes 4 and 10 nm...
November 12, 2014: Nano Letters
M Basire, J-M Soudan, C Angelié
The thermodynamics of iron clusters of various sizes, from 76 to 2452 atoms, typical of the catalyst particles used for carbon nanotubes growth, has been explored by a flat histogram Monte Carlo (MC) algorithm (called the σ-mapping), developed by Soudan et al. [J. Chem. Phys. 135, 144109 (2011), Paper I]. This method provides the classical density of states, gp(Ep) in the configurational space, in terms of the potential energy of the system, with good and well controlled convergence properties, particularly in the melting phase transition zone which is of interest in this work...
September 14, 2014: Journal of Chemical Physics
Hong Qian
Using a simple example of biological macromolecules which are partitioned between bulk solution and membrane, we investigate T.L. Hill's phenomenological nanothermodynamics for small systems. By introducing a system size-dependent equilibrium constant for the bulk-membrane partition, we obtain Hill's results on differential and integral chemical potentials μ and [Formula: see text] from computations based on standard Gibbsian equilibrium statistical mechanics. It is shown that their difference can be understood from an equilibrium re-partitioning between bulk and membrane fractions upon a change in the system's size; it is closely related to the system's fluctuations and inhomogeneity...
March 2012: Journal of Biological Physics
G Ouyang, G W Yang
We establish an analytic model to illustrate the energy bandgap of ZnO hollow quantum dots (HQDs) with negative curvature surface from the perspective of nanothermodynamics. It was found that the bandgap of ZnO HQDs shows a pronounced blue-shift as comparable to those of bulk counterpart and free nanocrystals. Furthermore, the photoelectric properties of ZnO HQDs can be effectively modulated by three independent dimensions, including the outer surface, the inner surface and the shell thickness. Strikingly, the emission wavelength of ZnO HQDs can be extended into the deep-ultraviolet (DUV) region, which suggests this kind of nanostructure could be expected to be applicable for the new-generation, compact, and environmentally friendly alternative DUV light emitter...
January 2012: ACS Applied Materials & Interfaces
Chun Cheng Yang, Sean Li
Recently, nanostructured silicon-based thermoelectric materials have drawn great attention owing to their excellent thermoelectric performance in the temperature range around 450 °C, which is eminently applicable for concentrated solar thermal technology. In this work, a unified nanothermodynamic model is developed to investigate the predominant factors that determine the lattice thermal conductivity of nanocrystalline, nanoporous, and nanostructured bulk Si. A systematic study shows that the thermoelectric performance of these materials can be substantially enhanced by the following three basic principles: 1) artificial manipulation and optimization of roughness with surface/interface patterning/engineering; 2) grain-size reduction with innovative fabrication techniques in a controllable fashion; and 3) optimization of material parameters, such as bulk solid-vapor transition entropy, bulk vibrational entropy, dimensionality, and porosity, to decrease the lattice thermal conductivity...
December 23, 2011: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
H M Lu, F Q Han, X K Meng
Analytical models for size-dependent melting temperature Tm(D), melting enthalpy DeltaHm(D), and surface energy gammasv(D) of metallic nanowires have been proposed in terms of the unified nanothermodynamical model where D denotes the diameter of nanowire. As D decreases, Tm(D), DeltaHm(D), and gammasv(D) functions are found to decrease almost with the same size-dependent trend. Due to the inclusion of the effect of dimensionality, the developed model can be applied to other low-dimensional systems. It is found that the ratio of depression of these thermodynamic parameters for spherical nanoparticle, nanowire, and thin film is 3:2:1 when D is large enough (>20h with h being the atomic diameter)...
August 7, 2008: Journal of Physical Chemistry. B
J Carrete, L M Varela, L J Gallego
Entropy production for a system outside the thermodynamic limit is formulated using Hill's nanothermodynamics, in which a macroscopic ensemble of such systems is considered. The external influence of the environment on the average nanosystem is connected to irreversible work with an explicit formula based on the Jarzynski equality. The entropy production retains its usual form as a sum of products of fluxes and forces and Onsager's symmetry principle is proven to hold for the average nanosystem, if it is assumed to be valid for the macroscopic ensemble, by two methods...
February 2008: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
C C Yang, J Armellin, S Li
The origin of size effects in the thermal conductivity and diffusivity of nanostructural semiconductors was investigated through the establishment of a unified nanothermodynamic model. The contributions of size-dependent heat capacity and cohesive energy as well as the interface scattering effects were considered during the modeling. The results indicate the following: (1) both the thermal conductivity and diffusivity decrease with decreasing nanocrystal sizes (x) of Si and Si/SiGe nanowires, Si thin films and Si/Ge(SiGe) superlattices, and GaAs/AlAs superlattices when x > 20 nm; (2) the heat transport in semiconductor nanocrystals is determined largely by the increase of the surface (interface)/volume ratio; (3) the interface scattering effect predominates in the reduction of thermal conductivity and diffusivity while the intrinsic size effects on average phonon velocity and phonon mean free path are also critical; (4) the quantum size effect plays a crucial role in the enhancement of the thermal conductivity with a decreasing x (<20 nm)...
February 7, 2008: Journal of Physical Chemistry. B
Mohammad Reza H Javaheri, Ralph V Chamberlin
Landau's theory of phase transitions [Nature (London) 138, 840 (1936); Statistical Physics (Pergamon, London, 1959)] is adapted to treat independently relaxing regions in complex systems using nanothermodynamics. The order parameter we use governs the thermal fluctuations, not a specific static structure. We find that the entropy term dominates the thermal behavior, as is reasonable for disordered systems. Consequently, the thermal equilibrium occurs at the internal-energy maximum, so that the potential-energy minima have negligible influence on the dynamics...
October 21, 2006: Journal of Chemical Physics
V García-Morales, J Cervera, J Pellicer
The critical wetting parameter omega(c) determines the strength of interfacial fluctuations in critical wetting transitions. In this Brief Report, we calculate omega(c) from considerations on critical liquid clusters inside a vapor phase. The starting point is a cluster model developed by Hill and Chamberlin in the framework of nanothermodynamics [Proc. Natl. Acad. Sci. USA 95, 12779 (1998)]. Our calculations yield results for omega(c) between 0.52 and 1.00, depending on the degrees of freedom considered. The findings are in agreement with previous experimental results and give an idea of the universal dynamical behavior of the clusters when approaching criticality...
June 2003: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
T Giebultowicz
No abstract text is available yet for this article.
November 16, 2000: Nature
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