Perfusion double-channel micropipette probes for oxygen flux mapping with single-cell resolution

• Yang Gao,
• Bin Li,
• Riju Singhal,
• Adam Fontecchio,
• Ben Pelleg,
• Zulfiya Orynbayeva,
• Yury Gogotsi and
• Gary Friedman

Beilstein J. Nanotechnol. 2018, 9, 850–860, doi:10.3762/bjnano.9.79

• boundary concentration was set to 250 μM (saturated oxygen concentration in water at room temperature [48]). A symmetric boundary condition of 250 μM was set to the extraction boundary, as well as the upper boundary of the computational region. The diffusion coefficient of oxygen was set to 2 × 10−5 cm2/s

Towards 3D crystal orientation reconstruction using automated crystal orientation mapping transmission electron microscopy (ACOM-TEM)

• Aaron Kobler and
• Christian Kübel

Beilstein J. Nanotechnol. 2018, 9, 602–607, doi:10.3762/bjnano.9.56

• could think of a brute force “3D puzzle” approach. An algorithm places certain crystal orientations in a random layer depth and compares it with a neighbor configuration and checks if the boundary condition of matching lattices is fulfilled. If not, it starts over with a different configuration

Nematic topological defects positionally controlled by geometry and external fields

• Pavlo Kurioz,
• Marko Kralj,
• Bryce S. Murray,
• Charles Rosenblatt and
• Samo Kralj

Beilstein J. Nanotechnol. 2018, 9, 109–118, doi:10.3762/bjnano.9.13

• that the cells are relatively thin and the nematic ordering is entirely dominated by conditions at the top “master” plate. At the master plate we impose a strong uniaxial boundary condition of order parameter qiven by Equation 10. The latter is either a circle of radius or a trapezoid that is

• study patterns emerging from the BAC boundary condition. We enforce a total topological charge of strength m inside the circular boundary of radius R. At the boundary we strongly impose the nematic ordering defined by Equation 10. The energy-minimized configurations are plotted in Figure 3 and Figure 4

Interface conditions of roughness-induced superoleophilic and superoleophobic surfaces immersed in hexadecane and ethylene glycol

• Yifan Li,
• Yunlu Pan and
• Xuezeng Zhao

Beilstein J. Nanotechnol. 2017, 8, 2504–2514, doi:10.3762/bjnano.8.250

• liquid delivery in confined systems in biological, chemical and medical applications [1]. Interface conditions can affect fluid drag in micro/nanofluidic systems. First introduced by Navier, the slip boundary condition in hydrodynamics suggests that the velocity of fluid flow at a solid–liquid interface

Molecular dynamics simulations of nanoindentation and scratch in Cu grain boundaries

• Shih-Wei Liang,
• Ren-Zheng Qiu and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2017, 8, 2283–2295, doi:10.3762/bjnano.8.228

• . In this study, the substrate first undergoes a balance process for about 200 ps. The indentation and scratch processes will not begin until the substrate is stable. In the transverse grain boundary and multilayers, a periodic boundary condition was imposed in the x and y directions, while the z

Spin-dependent transport and functional design in organic ferromagnetic devices

• Guichao Hu,
• Shijie Xie,
• Chuankui Wang and
• Carsten Timm

Beilstein J. Nanotechnol. 2017, 8, 1919–1931, doi:10.3762/bjnano.8.192

• , i.e., . A fixed-end boundary condition is adopted since the two ends of the molecular chain are attached to the electrodes. Equation 4 and Equation 5 are solved self-consistently [14]. In the regime of coherent transport, the current with spin σ through the device can be calculated from the Landauer

Spin-chemistry concepts for spintronics scientists

• Konstantin L. Ivanov,
• Alexander Wagenpfahl,
• Carsten Deibel and
• Jörg Matysik

Beilstein J. Nanotechnol. 2017, 8, 1427–1445, doi:10.3762/bjnano.8.143

• evolution (driven by the radical pairs Hamiltonian, ), spin relaxation and chemical reactions. Additionally, one can take into account the relative motion, which is described by a corresponding operator , for instance, for diffusing radicals with the reflecting boundary condition at closest approach (here

3D continuum phonon model for group-IV 2D materials

• Morten Willatzen,
• Lok C. Lew Yan Voon,
• Appala Naidu Gandi and
• Udo Schwingenschlögl

Beilstein J. Nanotechnol. 2017, 8, 1345–1356, doi:10.3762/bjnano.8.136

• that fy obeys the wave equation The solution to this differential equation can be found immediately by imposing the vacuum boundary condition i.e., where 2h is the graphene layer thickness and −h,h define the graphene layer boundaries. We obtain where n = 0,1,2,3,… For the coupled system fx–fz, the

Computing the T-matrix of a scattering object with multiple plane wave illuminations

• Martin Fruhnert,
• Ivan Fernandez-Corbaton,
• Vassilios Yannopapas and
• Carsten Rockstuhl

Beilstein J. Nanotechnol. 2017, 8, 614–626, doi:10.3762/bjnano.8.66

• first being the extended boundary condition method, originally introduced by Waterman [21][32][33]. Here, only homogeneous and isotropic particles can be considered and the method is quite time and resource consuming. A similar, more advanced possibility is the point matching method [34][35]. There, the

• coefficients of the incident, scattered and internal fields are related, but without the expensive surface integrations needed for the extended boundary condition method. Another established strategy to compute the T-matrix of an arbitrary object is to excite it with pure vector spherical harmonic functions to

Fracture behaviors of pre-cracked monolayer molybdenum disulfide: A molecular dynamics study

• Qi-lin Xiong,
• Zhen-huan Li and
• Xiao-geng Tian

Beilstein J. Nanotechnol. 2016, 7, 1411–1420, doi:10.3762/bjnano.7.132

• previous studies [15][16][17]. The MD simulation technique described in the existing study [11] is applied in the present work and the periodic boundary condition is applied in all directions of model to remove the effect of finite size and the time steps selected are 1.0 fs for all the MD simulations in

• size, interaction between two cracks due to the considered periodic boundary condition becomes strong. Additionally, it is a very interesting phenomenon that the brittle fracture of defect-free MoS2 sheet is changed into ductile fracture of pre-cracked MoS2 sheet when a crack exists in the MoS2 sheet

Three-gradient regular solution model for simple liquids wetting complex surface topologies

• Sabine Akerboom,
• Marleen Kamperman and
• Frans A. M. Leermakers

Beilstein J. Nanotechnol. 2016, 7, 1377–1396, doi:10.3762/bjnano.7.129

• to study wetting phenomena using the regular solution model. We need remarkably few modifications in the system. The only issue is that we need to introduce a substrate. To do so, we first specify the lattice coordinates z = 0, 1, 2,…, M, and introduce a surface component S as a boundary condition

The self-similarity theory of high pressure torsion

• Yan Beygelzimer,
• Roman Kulagin,
• Laszlo S. Toth and
• Yulia Ivanisenko

Beilstein J. Nanotechnol. 2016, 7, 1267–1277, doi:10.3762/bjnano.7.117

• the concentration, and the function Φ, which depends on the absolute value of the gradient of the concentration and on the radius r, serves as the diffusion coefficient. According to Equation 9, the boundary conditions for Equation 32 are the following: The equation gives another boundary condition

The role of morphology and coupling of gold nanoparticles in optical breakdown during picosecond pulse exposures

• Yevgeniy R. Davletshin and
• J. Carl Kumaradas

Beilstein J. Nanotechnol. 2016, 7, 869–880, doi:10.3762/bjnano.7.79

• ) with the propagation parallel to the positive z-axis. Perfect magnetic conductor (PMC) and perfect electric conductor (PEC) boundaries as well as an absorbing boundary condition using perfectly matched layers ”PMLs” were used to reduce and truncate the geometry [49]. The bulk properties of the medium

• perfectly matched layer (PML) domain and an absorbing boundary condition to truncate the electromagnetic domain and reduce reflections from artificial boundaries. The red and green domains represent an aqueous environment with dielectric and physical properties of water. The green domain is used to

Plasticity-mediated collapse and recrystallization in hollow copper nanowires: a molecular dynamics simulation

• Amlan Dutta,
• Arup Kumar Raychaudhuri and
• Tanusri Saha-Dasgupta

Beilstein J. Nanotechnol. 2016, 7, 228–235, doi:10.3762/bjnano.7.21

• in the axial direction of the nanowire is taken as about 86 nm long and periodic boundary condition is imposed. The technique of common neighbor analysis [22] is used to identify the crystal defects in the wire. All the simulations reported in the present study are performed using the MD code as

A simple method for the determination of qPlus sensor spring constants

• John Melcher,
• Julian Stirling and
• Gordon A. Shaw

Beilstein J. Nanotechnol. 2015, 6, 1733–1742, doi:10.3762/bjnano.6.177

• effective length due to the non-ideal boundary condition. This approach could be used for tuning forks other than the E158 with an estimated uncertainty of 10%. Discussion Because of their development for consumer timing applications, we can expect very little variation in the mechanical properties of a

Automatic morphological characterization of nanobubbles with a novel image segmentation method and its application in the study of nanobubble coalescence

• Yuliang Wang,
• Huimin Wang,
• Shusheng Bi and
• Bin Guo

Beilstein J. Nanotechnol. 2015, 6, 952–963, doi:10.3762/bjnano.6.98

• -range attractive hydrophobic forces [19][20]. The coalescence of NBs on hydrophobic surfaces is believed to form a gas bridge and leads to long-range attractive forces [19][21]. They are also believed to be the reason for the breakdown of the no-slip boundary condition at the solid–liquid interface on

Electron-stimulated purification of platinum nanostructures grown via focused electron beam induced deposition

• Brett B. Lewis,
• Michael G. Stanford,
• Jason D. Fowlkes,
• Kevin Lester,
• Harald Plank and
• Philip D. Rack

Beilstein J. Nanotechnol. 2015, 6, 907–918, doi:10.3762/bjnano.6.94

• within the aC matrix and is vaporized at the deposit surface. Pixels shrink according to the amount of aC liberated. Conversely, the flow of both O2 and CO1.5 are prohibited at the buried deposit–substrate interface under a no–flow boundary condition. It is important to note that the spontaneous

Strain distribution due to surface domains: a self-consistent approach with respect to surface elasticity

• Javier Fuhr and
• Pierre Müller

Beilstein J. Nanotechnol. 2015, 6, 321–326, doi:10.3762/bjnano.6.30

• replaces the classical result of Equation 2. Equation 4 is an integro-differential equation that has to be solved numerically. At mechanical equilibrium the absence of surface stress discontinuity at the domain boundary, combined to the constitutive Equation 3 leads to the following boundary condition

• When the elastic constants of the surface are positive, Equation 4 can be easily numerically integrated. Figure 2a shows (black dots) the result obtained by integration of Equation 4 with the boundary condition that means for . We also plot in Figure 2a the classical result calculated from Equation 2

The study of surface wetting, nanobubbles and boundary slip with an applied voltage: A review

• Yunlu Pan,
• Bharat Bhushan and
• Xuezeng Zhao

Beilstein J. Nanotechnol. 2014, 5, 1042–1065, doi:10.3762/bjnano.5.117

• zero on the solid surface [18][19][20][21][22]. This phenomenon, the so called boundary slip condition, affects the boundary condition of Navier–Stokes equation which is widely used to describe the liquid flow, and is represented by the slip length. The boundary slip condition has been studied by

• boundary condition. 3.3 Boundary slip and surface charge density with applied voltage 3.3.1 DI water: The change of surface charge density with applied voltage is analyzed by measuring the electrostatic force on the probe with applied voltage. The measured electrostatic force in DI water as a function of

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

• moving atoms are integrated over time by using a Velocity Verlet algorithm [27]. In order to account for the spurious edge modes of the GNRs, a non-periodical boundary condition was applied along any direction during the whole simulation. Results and Discussions To acquire the impact from the dopants on

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

• potential [25]. This scheme is the quantum chemical equivalent to an approach by Alavi et al. [26], that focused on constant electrochemical potential schemes in the framework of periodic boundary condition DFT calculations. Based on the possibility to calculate the electronic structure of a finite system

Single-asperity contact mechanics with positive and negative work of adhesion: Influence of finite-range interactions and a continuum description for the squeeze-out of wetting fluids

• Martin H. Müser

Beilstein J. Nanotechnol. 2014, 5, 419–437, doi:10.3762/bjnano.5.50

• . The gap g(x,y) indicates the distance between the deformed tip and the substrate, i.e., It is furthermore assumed that the tip cannot penetrate the substrate. This can be stated as a non-holonomic boundary condition Alternatively, one can formally introduce a short-range, hard-wall repulsion [14

• ] where fr is an arbitrary positive constant of unit force per area. Note that the integrand on the r.h.s. of Equation 4 is zero for finite gaps while it diverges for negative gaps. Depending on the problem, it can be more convenient to use either the non-holonomic boundary condition or the energy-based

• only modification is the implementation of conservative surface forces acting in addition to the boundary condition g(r) ≥ 0. Moreover, the results in this work were produced with a serial code with typical run times of a few minutes. I refer to the literature for more details on GFMD [24][25

Tensile properties of a boron/nitrogen-doped carbon nanotube–graphene hybrid structure

• Kang Xia,
• Haifei Zhan,
• Ye Wei and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 329–336, doi:10.3762/bjnano.5.37

• configuration of the structure is observed after failure. It is necessary to point out that, the boundary condition applied in this work is non-periodic. According to the results presented in Figure 4, Figure 6 and Figure 8, the location of the fracture region is quite random during the simulation. According to

Modeling and optimization of atomic layer deposition processes on vertically aligned carbon nanotubes

• Nuri Yazdani,
• Vipin Chawla,
• Eve Edwards,
• Vanessa Wood,
• Hyung Gyu Park and
• Ivo Utke

Beilstein J. Nanotechnol. 2014, 5, 234–244, doi:10.3762/bjnano.5.25

• that the CNT array is devoid of any precursor molecules, . The system has a closed boundary at x = L (the bottom of the VACNT array), which is implemented by a first order Neumann boundary condition, dn/dx = 0. At x = 0 (the top of the VACNT array) we apply , where nchamber is the concentration of the

• precursor molecules in the ALD chamber. For the purge portion of the ALD cycle, we take as the initial condition the final state of the system at the end of the precursor pulse portion. The boundary condition at the top of the CNT array (x = 0) is also changed to reflect that there are no precursor

High-resolution nanomechanical analysis of suspended electrospun silk fibers with the torsional harmonic atomic force microscope

• Mark Cronin-Golomb and
• Ozgur Sahin

Beilstein J. Nanotechnol. 2013, 4, 243–248, doi:10.3762/bjnano.4.25

• the suspended fiber structure using Euler–Bernoulli analysis [37]: Here the constant β2 is equal to 22.373 for the clamped-end boundary condition. E and ρ are the elastic modulus and mass density, and D and L are the diameter and length of the silk fiber. Using E = 10 GPa, ρ = 1.3 g/cm3, D = 2R = 0.52