Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• properties are listed in Table 2. It should be noted that the surface film growth reactions are not considered in this study. The approximation of the thermodynamic properties of the superficial species is a study that we are still developing. Numerical simulation A 2D model of the HFCVD reactor was created

• ) Concentration of O2 as a function of the y position. (b) O2 concentration map in zone 2. Elements, dimensions, and parameters of the deposition in the HFCVD reactor. Thermodynamic properties for reaction 3 in Table 3. Reactions for the 0D and 2D models. Funding This work has been partially supported by VIEP

• ) + H° (g) was developed to obtain the extensive properties of this reaction using FactSage in the temperature range from 500 to 1500 °C. Enthalpy (H), Gibbs energy (G), entropy (S), heat capacity (Cp), and Helmholtz energy (A) were obtained to calculate Keq through Equation 5 [27]. The thermodynamic

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• thermodynamic properties [1][13][14]. However, there are no systematic studies on the electronic and structural properties of the series of calcium clusters. Apart from some theoretical studies on calcium clusters, there are no systematic discussions on neutral cluster structural and electronic properties

Chemical vapor deposition of germanium-rich CrGe_x nanowires

• Vladislav Dřínek,
• Stanislav Tiagulskyi,
• Roman Yatskiv,
• Jan Grym,
• Radek Fajgar,
• Věra Jandová,
• Martin Koštejn and
• Jaroslav Kupčík

Beilstein J. Nanotechnol. 2021, 12, 1365–1371, doi:10.3762/bjnano.12.100

• characteristics, their thermodynamic properties hint at quantitatively and qualitatively different behavior of their metal alloys. Therefore, germanides as counterparts of silicides have been gradually becoming a topic of current research. Thermodynamic properties of chromium germanide CrGex, that is, the phase

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• is exceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures. Keywords: density functional theory (DFT); electronic properties; lattice thermal conductivity; optical properties; thermodynamic properties; thermoelectric properties; tin

• ]. Thermodynamic properties It is very crucial to know thermodynamic (TD) properties to obtain more details about the particular responses of an alloy, especially when it is subjected to critical limitations, such as high-pressure and high-temperature conditions. Therefore, it is essential to examine the effects

Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer

• Kamila A. Szewczyk,
• Izabela A. Domagalska,
• Artur P. Durajski and
• Radosław Szczęśniak

Beilstein J. Nanotechnol. 2020, 11, 1178–1189, doi:10.3762/bjnano.11.102

• significant for λ. To find out, note that the electron–phonon coupling constant is defined by . Conclusion The superconducting state in Li-hBN is induced by electron–phonon interaction, which is characterized by the uncommonly high value of the ratio λωD/εF = 0.46. This means that the thermodynamic properties

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• heterogeneous soft materials. We investigate both the elastic and thermodynamic properties of the biological fibrils in order to substantiate experimental nanomechanical characterization techniques that are quickly developing and reaching dynamic imaging with video rate capabilities. The computational method

• needs to be avoided, for example, syntheses, active processes (drug delivery) or responses to an external perturbation (change in temperature). To this end, the interplay between mechanical and thermodynamic properties will determine the overall behaviour of the fibrils, which depends on the arrangement

• investigate one α-synuclein and five β-amyloid fibrils of known experimental structure related to specific neurodegenerative diseases. Our simulation sheds light on the mechanical and thermodynamic properties of these fibrils by providing the microscopic picture required to explain the relevant phenomena. We

Au₅₅, a stable glassy cluster: results of ab initio calculations

• Dieter Vollath,
• David Holec and
• Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

• .8.222 Abstract Structure and properties of small nanoparticles are still under discussion. Moreover, some thermodynamic properties and the structural behavior still remain partially unknown. One of the best investigated nanoparticles is the Au55 cluster, which has been analyzed experimentally and

• ] were employed for the present study. This computational process allows one to obtain detailed results with respect to the thermodynamic properties with quantum-mechanical accuracy. Details of the calculations have been published elsewhere [25]. Finally, one may ask which structure results from

The longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX)

• Florent Pessina and
• Denis Spitzer

Beilstein J. Nanotechnol. 2017, 8, 452–466, doi:10.3762/bjnano.8.49

• sensitization to impact and shock stimuli of the 200 nm RDX occurred compared to 500 nm RDX [6]. CL-20 has also been processed by RESS from trifluoromethane (CHF3) [53]. Supercritical CHF3 has similar thermodynamic properties and is a better solvent of CL-20 than scCO2. Only micrometer-sized particles could be

Natural and artificial binders of polyriboadenylic acid and their effect on RNA structure

• Giovanni N. Roviello,
• Domenica Musumeci,
• Valentina Roviello,
• Marina Pirtskhalava,
• Alexander Egoyan and
• Merab Mirtskhulava

Beilstein J. Nanotechnol. 2015, 6, 1338–1347, doi:10.3762/bjnano.6.138

• intercalators, partial intercalators and minor groove binders. The studies described in the present review allowed a better understanding of important properties, such as the RNA binding specificity, as well as the correlation between structural and thermodynamic properties. The same investigations shed light

Intake of silica nanoparticles by giant lipid vesicles: influence of particle size and thermodynamic membrane state

• Florian G. Strobl,
• Florian Seitz,
• Christoph Westerhausen,
• Armin Reller,
• Adriano A. Torrano,
• Christoph Bräuchle,
• Achim Wixforth and
• Matthias F. Schneider

Beilstein J. Nanotechnol. 2014, 5, 2468–2478, doi:10.3762/bjnano.5.256

• particle uptake. We assume the distinct mechanical and thermodynamic properties of lipid bilayers to play a major role here. Further studies should investigate the influence of local particle-induced phase separation on this process, which earlier findings indicate [30][35][44]. This is particulary

Hybrid spin-crossover nanostructures

• Carlos M. Quintero,
• Gautier Félix,
• Iurii Suleimanov,
• José Sánchez Costa,
• Gábor Molnár,
• Lionel Salmon,
• William Nicolazzi and
• Azzedine Bousseksou

Beilstein J. Nanotechnol. 2014, 5, 2230–2239, doi:10.3762/bjnano.5.232

• energy terms that are added to the internal energy of the system. As a consequence, the internal energy becomes nonextensive, which leads to the modification of the thermodynamic properties of the SCO particles [37][38]. The degree to which the system becomes nonextensive depends on the surface-to-volume

Large-scale atomistic and quantum-mechanical simulations of a Nafion membrane: Morphology, proton solvation and charge transport

• Pavel V. Komarov,
• Pavel G. Khalatur and
• Alexei R. Khokhlov

Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65

• decreases with increasing temperature, although the entropic effect is dominant. Presumably, the different behavior of these systems arises from the mobility of anions in polyelectrolytes, including hydrated Nafion, is strongly restricted. In addition to the thermodynamic properties, it is instructive to

Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

• Hlengisizwe Ndlovu,
• Alison E. Ashcroft,
• Sheena E. Radford and
• Sarah A. Harris

Beilstein J. Nanotechnol. 2013, 4, 429–440, doi:10.3762/bjnano.4.50

• defect site is the first point of failure leading to the reduced peak force for this fibril model. Thermodynamic properties of 8 × 2 fibrils.a Acknowledgements We thank David Middleton for the provision of coordinate files for the SNNFGAILSS fibril template. We thank the UK National Grid Service for