A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• LAMMPS format have been obtained from the NIST interatomic potentials repository (https://www.ctcms.nist.gov/potentials/) [59][60]. The initial configurations of the Au (Pt) NPs are constructed as follows: A supercell consisting of 2048 Au (Pt) atoms is obtained by replicating the face-centered cubic

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• previous article [26]. To summarize, they are composed of a set of two interatomic potentials. One is the reactive force field (ReaxFF) [29] designed to compute the bonds between silicon, oxygen, and hydrogen atoms, as well as to compute the distribution of partial charges to model the formation and

• as a reference method for comparison. Furthermore, SDTrimSP and TRIM both use a fully amorphous target and use purely repulsive interatomic potentials. When comparing closely the results for ReaxFF, SDTrimSP, and TRIM, we observe that the maximum yield is obtained around 60°–70° for all models. More

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• Marcin Mazdziarz Department of Computational Science, Institute of Fundamental Technological Research Polish Academy of Sciences, Pawińskiego 5B, 02-106 Warsaw, Poland 10.3762/bjnano.14.48 Abstract The ability of various interatomic potentials to reproduce the properties of silicene, that is, 2D

• –Weber, EDIP, ReaxFF, COMB, and machine-learning-based interatomic potentials. A quantitative systematic comparison and a discussion of the results obtained are reported. Keywords: 2D materials; DFT; force fields; interatomic potentials; mechanical properties; silicene; Introduction We are living in

• needed, for example, molecular dynamics/statics. For these methods, the quality of the used interatomic potentials (IAPs) is crucial. Because of the importance of silicon, as well as its complexity, dozens of potentials have been proposed for it. In the very well-known NIST Interatomic Potentials

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• of the FEBID process (step 4) and the simulation of post-deposition processing (step 5). In step 1, one needs to choose the type of precursor molecules and the substrate, specify atomic coordinates and the parameters of interatomic potentials. In step 2, the spatial and energy distributions of the

• interactions among the constituents of the system. Interatomic potentials The precursor molecules are described via the reactive CHARMM (rCHARMM) force field [17][18]. rCHARMM permits simulations of systems with dynamically changing molecular topologies, which is essential for modeling the precursor

• substrate atoms, causing agglomeration of Pt atoms at specific sites. In this case, the covalent interaction between Pt atoms and atoms of the SiO2 can be described using the well-established interatomic potentials [31]. These effects can be addressed by the presented methodology in future studies. The van

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• adatoms from the surface. In fact, the effective atom–atom interaction employed for the simulation is a crude approximation of the true interatomic potentials, and this approximation may break down for extremely under-coordinated atoms as in atomic chains. It is also important to point out the difference

Calculating free energies of organic molecules on insulating substrates

• Julian Gaberle,
• David Z. Gao and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2017, 8, 667–674, doi:10.3762/bjnano.8.71

• parameterised by Catlow and co-workers [45]. The inter- and intramolecular interactions of CDB and TCB molecules were described using the CHARMM force field [46]. Since there was no force field available for the interactions of organic molecules with KCl, we parameterised Morse interatomic potentials for each

Coupled molecular and cantilever dynamics model for frequency-modulated atomic force microscopy

• Michael Klocke and
• Dietrich E. Wolf

Beilstein J. Nanotechnol. 2016, 7, 708–720, doi:10.3762/bjnano.7.63

• ) simulations [1] with material specific interatomic potentials are computationally less demanding. They can take the finite frequency of the approach and retraction of the tip into account [20][21] and have also been applied to torsional cantilever oscillations, where the tip moves parallel to the sample

Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires

• Suvankar Das,
• Amitava Moitra,
• Mishreyee Bhattacharya and
• Amlan Dutta

Beilstein J. Nanotechnol. 2015, 6, 1970–1977, doi:10.3762/bjnano.6.201

• region, it will never cover unsafe parameters. Although an exact quantitative prediction is possible if better interatomic potentials are available, Figure 6 still remains useful from an engineering standpoint. This is because for most of the practical applications, where structural stability is

On the structure of grain/interphase boundaries and interfaces

• K. Anantha Padmanabhan and
• Herbert Gleiter

Beilstein J. Nanotechnol. 2014, 5, 1603–1615, doi:10.3762/bjnano.5.172

• interatomic potentials and distinctly different properties can be found in the grain interior and the interface matter respectively and this is what is seen in the case of “ultra-stable” nano-glasses. The maximum allowable lattice expansion, at which the approximation that the interatomic potential in the

• realistic/rigorous, so far only the method (MD simulations) of working out the structure of grain boundaries by assuming suitable empirical interatomic potentials for simple materials has been spelled out. The procedures for extending this technique to include alloys of commercial significance are yet to be

Nanoglasses: a new kind of noncrystalline materials

• Herbert Gleiter

Beilstein J. Nanotechnol. 2013, 4, 517–533, doi:10.3762/bjnano.4.61

• and hence the interatomic potentials at the interfaces. However, in all MD simulations of the delocalization, the interatomic potential was assumed to be the same everywhere in the nanoglasses. In fact, the significance of electronic effects for the stability of metallic clusters is well known [35

Current-induced dynamics in carbon atomic contacts

• Jing-Tao Lü,
• Tue Gunst,
• Per Hedegård and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2011, 2, 814–823, doi:10.3762/bjnano.2.90

• simplified model electronic structures and interatomic potentials, and further developments are necessary. We have used carbon-chain systems both to illustrate the Langevin approach, and in order to highlight how graphene might offer a unique test bed for research into current-induced dynamic effects