Synthesis and applications of carbon nanomaterials for energy generation and storage

• Marco Notarianni,
• Jinzhang Liu,
• Kristy Vernon and
• Nunzio Motta

Beilstein J. Nanotechnol. 2016, 7, 149–196, doi:10.3762/bjnano.7.17

Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters

• Elvis C. M. Ting,
• Tatiana Popa and
• Irina Paci

Beilstein J. Nanotechnol. 2016, 7, 53–61, doi:10.3762/bjnano.7.6

• molecular dynamics methodology, but this is computationally unfeasible except for small systems. Our group has chosen to provide a broad set of input geometries, often selected via a separate set of classical calculations [23]. Here, we perform a systematic scan of possible initial structures by sampling

Electroviscous effect on fluid drag in a microchannel with large zeta potential

• Dalei Jing and
• Bharat Bhushan

Beilstein J. Nanotechnol. 2015, 6, 2207–2216, doi:10.3762/bjnano.6.226

• molecular dynamics (MD) simulations. They found that a large surface charge density results in a smaller slip. Jing and Bhushan [13] experimentally studied the coupling relationship between the surface charge and the slip of a smooth and hydrophobic octadecyltrichlorosilane (OTS) sample immersed in

Nonconservative current-driven dynamics: beyond the nanoscale

• Brian Cunningham,
• Tchavdar N. Todorov and
• Daniel Dundas

Beilstein J. Nanotechnol. 2015, 6, 2140–2147, doi:10.3762/bjnano.6.219

• refer to it generically as the waterwheel effect. Here the connection between the waterwheel effect and the stimulated directional emission of phonons propagating along the electron flow is discussed in an intuitive manner. Nonadiabatic molecular dynamics show that waterwheel modes self-regulate by

• current due to deviations from ideal steady-state behaviour are not too large [13]. Dynamical simulations To simulate departures from the above ideal conditions, we use the nonequilibrium nonadiabatic molecular dynamics method of [17]. Now the leads are finite and embedded in external electron bath

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

• stress for elastic instability of the nanowire, which furnishes the safe limits of designing and operating parameters of these nanowire devices. Results and Discussion Simulation scheme The present study involves a series of molecular statics (MS) and molecular dynamics (MD) simulations of core/shell

• underlying method involves the computation of the Young's modulus of the nanostructures through molecular statics simulations. This is followed by molecular dynamics computations, which yield the coefficient of thermal expansion of the materials. Based upon these two physical parameters, the thermal stress

Metal hydrides: an innovative and challenging conversion reaction anode for lithium-ion batteries

• Luc Aymard,
• Yassine Oumellal and
• Jean-Pierre Bonnet

Beilstein J. Nanotechnol. 2015, 6, 1821–1839, doi:10.3762/bjnano.6.186

• interesting alternatives to help the search and development of materials for hydrogen storage and batteries. The idea is, for instance, to look for materials having high volume capacity, minimal expansion volume and high lithium mobility. A recent study by molecular dynamics simulations has revealed that the

Atomic scale interface design and characterisation

• Carla Bittencourt,
• Chris Ewels and
• Arkady V. Krasheninnikov

Beilstein J. Nanotechnol. 2015, 6, 1708–1711, doi:10.3762/bjnano.6.174

• density-functional theory (DFT) approaches. In addition, using DFT-based molecular dynamics, the manipulation of nanostructures by SPM tools and the changes made to the system by the characterization tools, e.g., the production of defects under electron irradiation and their evolution over time, can be

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

• Figure 3a [33]. More recent studies using molecular dynamics simulations based on tight-binding density functional theory [32] and first principle calculations [34] have agreed on a Td of 23 eV and 22 eV, respectively, corresponding to an accelerating voltage of about 110 kV using Equation 2. However

• thus provide a HRTEM image with an acceptable signal to noise ratio with only limited damage to the sample. The introduction of a high-speed detector may also have an impact on increasing the time resolution. In a molecular dynamics simulations on the reconstruction of vacancies, the time scale is

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

• energy barriers caused by the local environment of the Li ions. They may depend in solids on vacancy distributions as well as on the local lithium-ion concentration itself [9][11][12][13]. The diffusion coefficients for liquid electrolytes might more easily obtained from molecular dynamics (MD

Entropy effects in the collective dynamic behavior of alkyl monolayers tethered to Si(111)

• Christian Godet

Beilstein J. Nanotechnol. 2015, 6, 583–594, doi:10.3762/bjnano.6.60

• -alkanes (44 meV) [57]. However, an accurate quantification of the number of gauche defects would require an estimate of the dipole moments for all non-centrosymmetric methylene conformations, which will depend on details of the trans–gauche sequences. Vibrational spectroscopy and molecular dynamics

• (226 cm−1) with our results. Some molecular dynamics studies of tethered n-alkanes also reveal similar vibrational energies in the velocity autocorrelation function [63]. In summary, the dynamics of the Si/acid 5 junction reveal a cooperative coupling of thermal excitations to dipolar relaxation of the

Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses

• Daniel Şopu and
• Karsten Albe

Beilstein J. Nanotechnol. 2015, 6, 537–545, doi:10.3762/bjnano.6.56

• properties of Cu–Zr nanoglasses (NGs) is investigated by molecular dynamics simulations using two model glasses of different alloy composition, namely Cu64Zr36 (Cu-rich) and Cu36Zr64 (Zr-rich). When the grain size is increased, or the fraction of interfaces in these NGs is decreased, we find a transition

• annihilation spectroscopy [9], while molecular dynamics studies showed that glass–glass interfaces exhibit an excess free volume and a modified local order [10][11]. If plastically deformed, the soft glass in the interfaces promotes shear band nucleation similar to the effect of residual shear bands in pre

• on the situation in bulk NGs. In this work, we study the influence of grain size and chemical composition on mechanical properties of Cu–Zr NGs by means of molecular dynamics simulations. First, we investigate whether by varying the grain size the plastic deformation of NGs changes. Second, we

Multifunctional layered magnetic composites

• Maria Siglreitmeier,
• Baohu Wu,
• Tina Kollmann,
• Martin Neubauer,
• Gergely Nagy,
• Dietmar Schwahn,
• Vitaliy Pipich,
• Damien Faivre,
• Dirk Zahn,
• Andreas Fery and
• Helmut Cölfen

Beilstein J. Nanotechnol. 2015, 6, 134–148, doi:10.3762/bjnano.6.13

• illustrates the association of the two ion cluster types to collagen and typical configurations as obtained from relaxation in aqueous solution based on 100 ps molecular dynamics simulation runs. While the FeIII(OH)3 ion clusters bind as stable moieties to the biomolecule, the association of FeII(OH)2 to

• clusters initially docked to collagen/chitin in absence of water. Such putative association complexes are then immersed in aqueous solution (periodic simulation cell comprising more than 15000 water molecules) and subjected to relaxation from 100 ps molecular dynamics runs at room temperature and ambient

Synthesis of boron nitride nanotubes and their applications

• Saban Kalay,
• Zehra Yilmaz,
• Ozlem Sen,
• Melis Emanet,
• Emine Kazanc and
• Mustafa Çulha

Beilstein J. Nanotechnol. 2015, 6, 84–102, doi:10.3762/bjnano.6.9

• techniques that can generate an abundant amount of hydrogen, its storage and transportation is an obstacle for its widespread use. In this respect, BNNTs were also investigated for their hydrogen adsorption capacity. Molecular dynamics simulations indicated that the collision and adsorption behavior of

Nanometer-resolved mechanical properties around GaN crystal surface steps

• Jörg Buchwald,
• Marina Sarmanova,
• Bernd Rauschenbach and
• Stefan G. Mayr

Beilstein J. Nanotechnol. 2014, 5, 2164–2170, doi:10.3762/bjnano.5.225

• these effects, while avoiding artifacts caused by the measurement technique itself. We performed a molecular dynamics study to investigate the mechanical properties of a GaN step of only a few lattice constants step height and scrutinized its applicability to indentation experiments using a finite

• with experiments. Keywords: finite elements; gallium nitride; indentation; mechanical properties; molecular dynamics; nanostructures; Introduction Recently developed scanning probe-based techniques, such as contact resonance atomic force microscopy (CR-AFM) [1][2], allow for the assessment of

• more advanced surface features, including steps, are unclear at this point. The present work addresses the mechanical behavior around a gallium nitride (GaN) step employing a combination of classical molecular dynamics (MD) simulations with a finite element (FEM) approach and CR-AFM experiments. GaN is

Sequence-dependent electrical response of ssDNA-decorated carbon nanotube, field-effect transistors to dopamine

• Hari Krishna Salila Vijayalal Mohan,
• Jianing An and
• Lianxi Zheng

Beilstein J. Nanotechnol. 2014, 5, 2113–2121, doi:10.3762/bjnano.5.220

• devices, suggesting carrier scattering by molecular coating [16]. There were no major changes observed for gmp or H. According to molecular dynamics (MD) simulations [28][29], ssDNA interacts with the SWCNT sidewall through its DNA bases [30][31], with a significant number of the bases being desorbed [32

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

• coupling between normal and lateral tip oscillations. Later on we use more realistic potential energy landscapes from molecular dynamics calculations. The simulations show, under which circumstances the coupling of normal and lateral modes is strong enough to compete with dissipation rates due to adhesion

• of a more realistic model, where tip and substrate consist of many atoms. The interaction is given by the summation over pair potentials as they are used in molecular dynamics. In classical molecular dynamics, atomic bonding is described by empirical potentials. We used the potential of Fumi and Tosi

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

• Danny E. P. Vanpoucke,
• Jan W. Jaeken,
• Stijn De Baerdemacker,
• Kurt Lejaeghere and
• Veronique Van Speybroeck

Beilstein J. Nanotechnol. 2014, 5, 1738–1748, doi:10.3762/bjnano.5.184

• based molecular dynamics simulations, which found Pt = 137 MPa [45]. In contrast to these simulations, experimental Hg-intrusion measurements did not give a transition at one specific pressure. Instead, the transition spanned a broader range of pressures: Pt = 85–125 MPa [45]. This is in perfect

Non-covalent and reversible functionalization of carbon nanotubes

• Antonello Di Crescenzo,
• Valeria Ettorre and
• Antonella Fontana

Beilstein J. Nanotechnol. 2014, 5, 1675–1690, doi:10.3762/bjnano.5.178

• ] through molecular dynamics simulations run for 0.4 ns. The nanotube represented the core of a SDS cylindrical micelles were the hydrophobic tails of SDS molecules could adopt a wide range of orientations with respect to the tube (see Figure 3, arrangement B). As no water density was observed in the

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

• weaker than the grain interior because of the larger interatomic distances.) Therefore, for this class of materials molecular dynamics (MD) simulations may be used to determine the structure of grain/interphase boundaries/interfaces. (As these involve the use of empirical potentials, their relevance has

• melt-quenched variants) even at temperatures close to the crystallization temperature. To date, the width of the glass–glass boundaries has not increased by a factor of more than two even after annealing the specimens close to the glass transition temperature for several hours. (Usual molecular

• dynamics simulations, in contrast, suggest that the glass–glass boundaries would delocalize in a few nanoseconds at 100 K.) These observations emphasize that detailed computations will be necessary in order to determine the interatomic forces in solids with modified structures/basic units and reduced

Synthesis, characterization, and growth simulations of Cu–Pt bimetallic nanoclusters

• Subarna Khanal,
• Ana Spitale,
• Nabraj Bhattarai,
• Daniel Bahena,
• J. Jesus Velazquez-Salazar,
• Sergio Mejía-Rosales,
• Marcelo M. Mariscal and
• Miguel José-Yacaman

Beilstein J. Nanotechnol. 2014, 5, 1371–1379, doi:10.3762/bjnano.5.150

• with a probe current of 86 pA. Models and simulation method The simulation method employed is a grand-canonical Langevin dynamics (GCLD). Langevin dynamics is a method that extends molecular dynamics to represent the effect of perturbations caused by friction and eventual collisions occurring due to

Magnesium batteries: Current state of the art, issues and future perspectives

• Rana Mohtadi and
• Fuminori Mizuno

Beilstein J. Nanotechnol. 2014, 5, 1291–1311, doi:10.3762/bjnano.5.143

• . [53] studied the possibility of magnesium ion conduction in the high temperature phase of magnesium borohydride using first-principles molecular dynamics simulations FPMD [53][54]. The magnesium ions, present in the center of a tetrahedral cage surrounded by the BH4− anions, were found to have limited

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

• each of four studied systems 800–1000 trajectories of a discharging proton were integrated by molecular dynamics simulations until discharge occurred. The results show significant influences of ion presence on the average behavior of protons prior to the discharge event. Rationalization of the observed

• proton transfer and discharge at charged electrodes on the basis of reactive force field molecular dynamics (MD), which allows us at present to incorporate for a given model the first four of these requirements into a molecular model. As a starting system we chose a simple platinum (111) surface, because

Classical molecular dynamics investigations of biphenyl-based carbon nanomembranes

• Andreas Mrugalla and
• Jürgen Schnack

Beilstein J. Nanotechnol. 2014, 5, 865–871, doi:10.3762/bjnano.5.98

• : biphenyls; carbon nanomembranes; classical molecular dynamics; Introduction Freestanding carbon nanomembranes are produced from molecular precursors such as biphenylthiols (BPT). The precursors self-assemble in monolayers on gold surfaces and are then polymerized by irradiation with electrons [1][2][3

• ., a lattice structure as in solids cannot be assumed, a quantum mechanical simulation is virtually impossible. In this article we therefore resort to classical molecular dynamics simulations, which allow to simulate up to several millions of carbon atoms. In order to account for the very flexible spn

• configuration that is laterally linked through carbon bonds of broken phenyls. We show that such structures indeed form in our simulations. The article is organized as follows. In the next two sections we shortly repeat the essentials of our classical molecular dynamics simulations. The main section discusses

Resonance of graphene nanoribbons doped with nitrogen and boron: a molecular dynamics study

• Ye Wei,
• Haifei Zhan,
• Kang Xia,
• Wendong Zhang,
• Shengbo Sang and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 717–725, doi:10.3762/bjnano.5.84

• discussed. A systematic study of the vibrational properties of graphene doped with nitrogen and boron is performed by means of a molecular dynamics simulation. The influence from different density or species of dopants has been assessed. It is found that the impacts on the quality factor, Q, resulting from

• the resonance of graphene with different dopants, which may benefit their application as resonators. Keywords: dopant; graphene; molecular dynamics simulation; natural frequency; quality factor; resonance; Introduction Graphene has drawn intensive interest since its discovery in 2005 [1]. It has

• different dopants. The study will be carried out by large-scale molecular dynamics (MD) simulations. Both perfect and defective (with initial vacancies) GNRs doped with boron and nitrogen will be considered. Numerical implementation Based on large-scale molecular dynamics (MD) simulations, a series of

Constant chemical potential approach for quantum chemical calculations in electrocatalysis

• Wolfgang B. Schneider and
• Alexander A. Auer

Beilstein J. Nanotechnol. 2014, 5, 668–676, doi:10.3762/bjnano.5.79

• the following sections. Furthermore, Bonnet et al. showed that it is possible to calculate the properties of a system for a given potential in the framework of ab-initio molecular dynamics [30]. In this work, we present an algorithm that allows to calculate the electronic structure for a given system