Recent advances in nanoarchitectures of monocrystalline coordination polymers through confined assembly

• Lingling Xia,
• Qinyue Wang and
• Ming Hu

Beilstein J. Nanotechnol. 2022, 13, 763–777, doi:10.3762/bjnano.13.67

• building blocks of coordination polymers [94]. Ex situ and in situ characterizations and computer simulations have been employed to investigate and analyze the crystallization processes of several coordination polymers [94][95][96][97]. The results suggest that there are many kinds of prenucleation

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

• fundamental mechanisms of electron-induced precursor fragmentation and the corresponding mechanisms of nanostructure formation and growth using FEBID. Until recently, most computer simulations of FEBID and nanostructure growth have been performed using a Monte Carlo approach and diffusion–reaction theory [2

• dynamics (IDMD) [13], a novel and general methodology for computer simulations of irradiation-driven transformations of complex molecular systems. This approach overcomes the limitations of previously used computational methods and describes FEBID-based nanostructures at the atomistic level by accounting

• , morphology, size, and metal content of the deposited Pt-containing material are quantitatively analyzed as functions of electron fluence and adsorbate concentration. Computational Methodology Computer simulations of the FEBID process of Pt(PF3)4 have been performed by means of the MBN Explorer software

Interactions at the cell membrane and pathways of internalization of nano-sized materials for nanomedicine

• Valentina Francia,
• Daphne Montizaan and
• Anna Salvati

Beilstein J. Nanotechnol. 2020, 11, 338–353, doi:10.3762/bjnano.11.25

• Section 2.1. Recently, computer simulations and in vitro studies of nanoparticle–membrane interactions have shown that the surface of nanomaterials can in itself induce several changes at the plasma membrane, by determining sol–gel transitions in the lipid bilayer and impairing lipid lateral diffusion

Rational design of block copolymer self-assemblies in photodynamic therapy

• Maxime Demazeau,
• Laure Gibot,
• Anne-Françoise Mingotaud,
• Patricia Vicendo,
• Clément Roux and
• Barbara Lonetti

Beilstein J. Nanotechnol. 2020, 11, 180–212, doi:10.3762/bjnano.11.15

Formation of metal/semiconductor Cu–Si composite nanostructures

• Natalya V. Yumozhapova,
• Andrey V. Nomoev,
• Vyacheslav V. Syzrantsev and
• Erzhena C. Khartaeva

Beilstein J. Nanotechnol. 2019, 10, 2497–2504, doi:10.3762/bjnano.10.240

• structure beginning to separate and forming a Janus-like nanoclusters. The results of the experiments and the computer simulations allow for the conclusion that the internal structure of the composite cluster depend on the type of initial objects, silicon concentration in the alloy and cooling rate

Site-controlled formation of single Si nanocrystals in a buried SiO₂ matrix using ion beam mixing

• Xiaomo Xu,
• Thomas Prüfer,
• Daniel Wolf,
• Hans-Jürgen Engelmann,
• Lothar Bischoff,
• René Hübner,
• Karl-Heinz Heinig,
• Wolfhard Möller,
• Stefan Facsko,
• Johannes von Borany and
• Gregor Hlawacek

Beilstein J. Nanotechnol. 2018, 9, 2883–2892, doi:10.3762/bjnano.9.267

• is supported by computer simulations of the ion beam mixing and phase separation process. Second, a systematic study of Si+ NC formation is reported, to define optimized irradiation and annealing parameters. Third, these parameters are adapted to the FIB approach using the HIM. For this scenario

• , dynamic binary collision and kinetic Monte Carlo (kMC) computer simulations predict the formation of a chain of single Si NCs due to the strong reduction of the SiO2 volume in which the Si excess is sufficient for NC formation. Finally, a single Si NC embedded in SiO2 is isolated by FIB-based transmission

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

• María Francisca Matus,
• Martín Ludueña,
• Cristian Vilos,
• Iván Palomo and
• Marcelo M. Mariscal

Beilstein J. Nanotechnol. 2018, 9, 1328–1338, doi:10.3762/bjnano.9.126

• promising field for numerous diseases and represents the forefront of modern medicine. In the present work, full atomistic computer simulations were applied to study poly(lactic acid) (PLA) nanoparticles conjugated with polyethylene glycol (PEG). The formation of this complex system was simulated using the

Stick–slip boundary friction mode as a second-order phase transition with an inhomogeneous distribution of elastic stress in the contact area

• Iakov A. Lyashenko,
• Vadym N. Borysiuk and
• Valentin L. Popov

Beilstein J. Nanotechnol. 2017, 8, 1889–1896, doi:10.3762/bjnano.8.189

• transition (which follows from the computer simulations [14][15] and experimental investigations [5]), the free-energy density can be written in the form [10]: where T is the temperature of the lubricant; Tc is the critical temperature; εel is the shear component of the elastic stress; α, a and b are

Optical response of heterogeneous polymer layers containing silver nanostructures

• Miriam Carlberg,
• Florent Pourcin,
• Olivier Margeat,
• Judikaël Le Rouzo,
• Gérard Berginc,
• Rose-Marie Sauvage,
• Jörg Ackermann and
• Ludovic Escoubas

Beilstein J. Nanotechnol. 2017, 8, 1065–1072, doi:10.3762/bjnano.8.108

• with computer simulations and transmission electron microscopy (TEM) imaging. Spectrophotometer and spectroscopic ellipsometry measurements of the PVP host matrix validated its non-absorbing and transparent properties. Spectroscopic ellipsometry measurements of the heterogeneous layers of nanospheres

Investigation of growth dynamics of carbon nanotubes

• Marianna V. Kharlamova

Beilstein J. Nanotechnol. 2017, 8, 826–856, doi:10.3762/bjnano.8.85

• were much longer than those grown in tangential mode. Using Monte Carlo computer simulations, the authors of [103] demonstrated that nanoparticles with low carbon concentration (4%) catalyzed the tangential growth of SWCNTs, where the particle wets the inner wall of nanotube and can be easily

First examples of organosilica-based ionogels: synthesis and electrochemical behavior

• Andreas Taubert,
• Ruben Löbbicke,
• Barbara Kirchner and
• Fabrice Leroux

Beilstein J. Nanotechnol. 2017, 8, 736–751, doi:10.3762/bjnano.8.77

• supported by computer simulations (Figure 15 and Figure 16). The simulation data clearly show that significant proton transfer can occur between many different atoms of both the cations and the anions of the IL. This suggests that other proton-accepting atoms such as the nitrogen atoms in the bridge

Fundamental properties of high-quality carbon nanofoam: from low to high density

• Natalie Frese,
• Shelby Taylor Mitchell,
• Christof Neumann,
• Amanda Bowers,
• Armin Gölzhäuser and
• Klaus Sattler

Beilstein J. Nanotechnol. 2016, 7, 2065–2073, doi:10.3762/bjnano.7.197

• cellular structures, other scaffolds have been suggested in some cases, for example, for gold. Foams of connected gold nanowires have been designed in molecular dynamics computer simulations [8]. Also, for materials such as glass compounds, nanofoam with a three-dimensional scaffold of interconnected

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

• experimental dissipation rates has remained a challenge [4] in many cases. The detailed reaction path for a given system can be quite complicated, involving different types of hysteresis [5] and additional effects such as lateral tip displacements [6][7]. Computer simulations have been indispensable to

Possibilities and limitations of advanced transmission electron microscopy for carbon-based nanomaterials

• Xiaoxing Ke,
• Carla Bittencourt and
• Gustaaf Van Tendeloo

Beilstein J. Nanotechnol. 2015, 6, 1541–1557, doi:10.3762/bjnano.6.158

• is presented in Figure 4a,b. Displaced carbon atoms may form adatoms (A) on the lattice. Atomistic computer simulations predict that the reconstruction of the atomic network near vacancies and adatoms is very likely to happen, resulting in an agglomeration of 5- to 8-membered rings [44][45]. As shown

Multiscale modeling of lithium ion batteries: thermal aspects

• Arnulf Latz and
• Jochen Zausch

Beilstein J. Nanotechnol. 2015, 6, 987–1007, doi:10.3762/bjnano.6.102

• order to demonstrate these fundamental differences between microscopic and homogenized models, mostly based on porous electrode theory (we call it the mesoscopic approach), with respect to thermal aspects, we performed numerical computer simulations on a generic model system with two different micro

Exploring plasmonic coupling in hole-cap arrays

• Thomas M. Schmidt,
• Maj Frederiksen,
• Vladimir Bochenkov and
• Duncan S. Sutherland

Beilstein J. Nanotechnol. 2015, 6, 1–10, doi:10.3762/bjnano.6.1

• Nova 600 NanoLab XHR Magellan scanning electron microscope (SEM) from FEI generally with energies of 1–5 kV and nominal spot size ≈1 nm. Computer simulations of extinction spectra and charge/field plots analysis were carried out using the finite-difference time-domain method (FDTD Solutions, Lumerical

Dissipation signals due to lateral tip oscillations in FM-AFM

• Michael Klocke and
• Dietrich E. Wolf

Beilstein J. Nanotechnol. 2014, 5, 2048–2057, doi:10.3762/bjnano.5.213

• , for FM-AFM usually much stiffer cantilevers are used (kz ≈ 40 N/m) [34] in order to suppress thermal fluctuations and to increase the robustness with respect to snap into contact. This is not so urgent for computer simulations, where the parameters can be explicitly chosen such that the tip keeps

Carbon nano-onions (multi-layer fullerenes): chemistry and applications

• Juergen Bartelmess and
• Silvia Giordani

Beilstein J. Nanotechnol. 2014, 5, 1980–1998, doi:10.3762/bjnano.5.207

• ][78][79][80]. Mechanisms by which CNOs can reduce friction and wear were investigated in greater detail in 2009 by Martin and collaborators in a combined experimental and computational study [81]. Computer simulations suggest that the lubrication of CNOs between two surfaces is caused by rolling

Double layer effects in a model of proton discharge on charged electrodes

• Johannes Wiebe and
• Eckhard Spohr

Beilstein J. Nanotechnol. 2014, 5, 973–982, doi:10.3762/bjnano.5.111

• thus a (possibly fortuitous) feature of our model, which on average incorporates some of the quantum effects in an empirical way. According to estimates we made in [17] the surface charge densities used in our computer simulations falls within the range of hydrogen underpotential deposition (UPD). In

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

• computer simulations. Computer simulations are the most consistent theoretical methods as a starting point in understanding such complex systems as PEMs. In principle, Nafion morphologies, which develop as a result of molecular interactions and processing conditions, and other functional properties of PEMs

Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni–Fe

• Jonathan Schäfer and
• Karsten Albe

Beilstein J. Nanotechnol. 2013, 4, 542–553, doi:10.3762/bjnano.4.63

• atomic scale computer simulations. By using a combination of Monte-Carlo and molecular dynamics methods we find that solutes have an ordering tendency even if grain sizes are in the nanometer regime, where the phase field of the ordered state is widened as compared to larger grain sizes. Tensile testing

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

• ][19]. Computer simulations that characterise the mechanical properties of amyloid fibrils have proved useful in both verifying and expanding on the experimental work. Such computational studies have for instance, reported elastic properties of Aβ fibrils comparable to experimental values [20

Near-field effects and energy transfer in hybrid metal-oxide nanostructures

• Ulrich Herr,
• Balati Kuerbanjiang,
• Cahit Benel,
• Giorgos Papageorgiou,
• Manuel Goncalves,
• Johannes Boneberg,
• Paul Leiderer,
• Paul Ziemann,
• Peter Marek and
• Horst Hahn

Beilstein J. Nanotechnol. 2013, 4, 306–317, doi:10.3762/bjnano.4.34

• characterized by optical techniques, and also modeled by appropriate computer simulations. In a second step, these structures have been combined with oxide nanoparticles that are doped by rare-earth ions, such as Eu3+. Materials of this kind are used for light conversion, e.g., in fluorescent lighting and white

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

• Daniela Künzel and
• Axel Groß

Beilstein J. Nanotechnol. 2013, 4, 269–277, doi:10.3762/bjnano.4.29

• various network structures as a function of the chemical potential is derived yielding a sequence in agreement with the experiment. Keywords: computer simulations; energy related; force-field calculations; nanomaterials; solvation; Introduction The controlled formation of structured surfaces by the

Surface induced self-organization of comb-like macromolecules

• Konstantin I. Popov,
• Vladimir V. Palyulin,
• Martin Möller,
• Alexei R. Khokhlov and
• Igor I. Potemkin

Beilstein J. Nanotechnol. 2011, 2, 569–584, doi:10.3762/bjnano.2.61

• solvent strength was also predicted for combs with one type of side chain through scaling [56], self-consistent field theories [57] and computer simulations [58]. Such a structure was shown to be stable for intermediate and small values of grafting density. Janus cylinders were experimentally obtained in

• molecular motor by analogy with the directional movement of diblock copolymers [120]. Computer simulations demonstrated that diblock copolymer adsorbed on a striped surface can shift preferentially in one direction if one of the blocks undergoes periodic collapse and readsorption [120]. In the case of combs