The Local Defect Effect on Molecular Local Density State in Carbon Diamond Structures

A numerical model on stress assessment of a defective elliptic gathering tube used in the heat recovery boiler of a pyrolyzer is built up. The effect of local defects on the carrying capacity of the tube is analyzed by using the MSC/NASTRAN finite element code, and the critical size of defects is obtained. Then, two numerical models of damaged tube with local and integral reinforcements, respectively, are also calculated. Stress classification and assessments are provided by applying the ASME and JB4732-1995 standard. Some guidance and suggestions about the tube reinforcements and the prediction of the remaining life of the structure for engineering practice are discussed.

We investigate the position dependent spontaneous emission spectra of a Λ-type three-level atom with one transition coupled to the free vacuum reservoir and the other one coupled to a double-band photonic band gap reservoir with a defect mode in the band gap. It is shown that, for the atom at the defect location, we have a two-peak spectrum with a wide dark line due to the strong coupling between the atom and the defect mode. While, when the atom is far from the defect location (or in the absence of the defect mode), the spectrum has three peaks with two dark lines due to the coupling between the atom and the photonic band gap reservoir with the largest density of states near the band edges. On the other hand, we have a four-peak spectrum for the atom at the space in between. Moreover, the average spontaneous emission spectra of the atoms uniformly embedded in high dielectric or low dielectric regions are described. It is shown that the atoms embedded in high (low) dielectric regions far from the defect location, effectively couple to the modes of the lower (upper) photonic band. However, the atoms embedded in high dielectric or low dielectric regions at the defect location, are coupled mainly to the defect modes. While, the atoms uniformly embedded in high (low) dielectric regions with a normal distance from the defect location, are coupled to both of defect and lower (upper) photonic band modes.

Heat conduction of double-walled carbon nanotubes (DWCNTs) with intertube additional carbon atoms was investigated using molecular dynamics (MD) simulation method. The interaction between carbon atoms was modeled using the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) Potential. The related phonon density of states (DOS) was analyzed to help explain the heat conduction mechanism. It is indicated that intertube additional atoms of DWCNT will weaken the heat conduction along the axis. The addition of intertube atoms, which are covalently bonded to the inner and outer tubes, leads to localized structural deformation, which acting as a phonon barrier for ballistic heat transport. In addition, the intertube atoms become the new centers of phonon scattering and reduce VDOS. The deformation is the primary reason for the reduction of thermal conductivity. With the increasing number of additional atoms, the thermal conductivity of DWCNTs with atoms added at the same cross section drops sharply than that added along the tube axis, because the former addition causes more serious local deformation. Under the situation of addition at the cross section, if the number of intertube atoms is beyond a critical value, the distribution of these atoms seems to have little influences on the heat conduction in the tube.

The polishing process never produces perfect optical surfaces. There are always various local defects, that come from the bulk, knocks, polishing, and micro-ondulation called roughness. The study is limited to the case of defects on the pupil of the stigmatic optical instrument. In a previous article we have studied the effect of local defects. The aim of this paper is to study the effect of roughness on the image of a luminous point, a low contrast bare target, and the image of a bare target when a bright light source, by example the sun, illuminates the pupil of the instrument.

Nanoscale pores are an important storage space in shale petroleum reservoirs. Mineral surface wettability significantly affects the adsorption ability of a fluid, and it is of great significance for the efficient development of shale petroleum. Within a nanoscale pore, however, we cannot measure the contact angle through a conventional measuring method, so we used a molecular dynamics (MD) simulation method. A nanoscale ‘oil–water–rock’ wettability model was used to study the wettability of reservoir minerals with micropores. In this study, by means of MD simulation, the wettability models of different minerals (calcite, quartz and illite) and different liquid hydrocarbons (n‐hexane, toluene and acetic acid) were established, and then the temperature and pressure were changed to study the influence of mineral type, liquid hydrocarbon type, temperature and pressure on wettability. The results show that calcite has the strongest wettability of water in n‐hexane, followed by illite and quartz, and toluene has the strongest wettability of water on the surface of calcite minerals, followed by n‐hexane and acetic acid. In the temperature range of 313–378 K, the higher the temperature, the stronger the water wettability. In the pressure range of 5–20 MPa, the higher the pressure, the water wettability is stronger. By comparing the MD simulation results with the previous experimental results, similar wetting characteristics were obtained, which verified the reliability of the simulation results. This MD simulation method provides a new idea for the study of shale mineral wettability, which is of great significance for shale petroleum exploration.

Atomistic simulation of transformation toughening in Ti-V b.c.c. beta phase

The effects of vacancy defects and nitrogen doping on the thermal conductivity of armchair (10, 10) single-wall carbon nanotubes

Molecular dynamics studies based on the Brenner-Tersoff second-generation reactive empirical bond order potential and the Lennard-Jones carbon-carbon potential for intra- and inter-layer interactions have been performed for carbon nanotubes. These potentials reproduce reasonably the carbon-carbon distances and inter-layer spacing. The structure factors and the reduced radial distribution functions computed from the cartesian coordinates, resulting from energy minimisation and molecular dynamics simulations at 2 K and 300 K have been obtained for two models of two- and five-wall carbon nanotubes containing defects in the form of five and seven membered carbon rings. The results of computations have been compared with experimental data obtained from neutron and X-ray diffraction. The energy relaxation and the molecular dynamics simulations at 2 K and 300 K with appropriate values of the Debye-Waller factor lead practically to the same results which are in a good agreement with the experimental data indicating that molecular dynamics reproduce all structure features of the investigated carbon nanotubes together with thermal oscillations. Possible applications of this approach for other carbon nanotubes and related materials have been also discussed.

Pea-gravel grouting, which fills the gap between the lining of tunnels and the surrounding rock, is crucial for the structural stability and waterproofing of water delivery TBM tunnels. However, it is prone to defects due to complex construction conditions and geological factors. To provide practical insights for engineers to evaluate grouting quality and take appropriate remedial action during TBM tunnel construction, this paper assesses four types of pea-gravel grouting defects, including local cavities, less density, rich rock powder and rich cement slurry. Detailed numerical simulation models comprising segment lining, pea-gravel grouting and surrounding rock were built using the 3D finite element method to analyze the displacement and stress of the segments at the transition zone between different classes of surrounding rocks, labeled V–IV, V–III and IV–III. The results indicate that a local cavity defect has the greatest impact on the loading response of segment lining, followed by less density, rich rock powder and rich cement slurry defects. Their impact will weaken with better self-support of the surrounding rocks in the order of V–IV, V–III and IV–III. The tensile stress of segment lining is within the limit of concrete cracking for combinations of all four defects when the surrounding rock is of the class IV–III, and it is within this limit for two-defect combinations when the surrounding rock is of classes V–III and V–IV. When three defects or all four defects are present in the pea-gravel grouting, the possibility of segment concrete cracking increases from the transition zone of class V–III surrounding rock to the transition zone of class V–IV surrounding rock.

Our work investigates the interaction of synthesized graphene with the SARS-CoV-2 virus using molecular docking and molecular dynamics (MD) simulation method. The layer dependent inhibitory effect of graphene nanosheets on spike receptor-binding domain of 6LZG, complexed with host receptor i.e. angiotensin-converting enzyme 2 (ACE2) of SARS-CoV-2 was investigated through computational study. Graphene sample was synthesized using mechanical exfoliation with shear stress and its mechanism of inhibition towards the SARS-CoV-2 virus was explored by molecular docking and molecular dynamics (MD) simulation method. The thermodynamics study for the free binding energy of graphene towards the SARS-CoV-2 virus was analyzed. The binding energy of graphene towards the virus increased with an increasing number of layers. It shows the highest affinity of −17.5 Kcal/mol in molecular docking while ΔGbinding is in the order of −28.01 ± 0.04 5 Kcal/mol for the seven-layers structure. The increase in carbon layers is associated with an increasing number of edge sp3 –type carbon, providing greater curvature, further increase the surface reactivity responsible for high binding efficiency. The MD simulation data reveals the high inhibition efficiency of the synthesized graphene towards SARS-CoV-2 virus which would help to design future in-vitro studies. The graphene system could find potential applications in personal protective equipment and diagnostic kits. Communicated by Ramaswamy H. Sarma

We present an enhanced Molecular Dynamics (MD) simulation method, which is free from the requirement of a priori structural information of the system. The technique is capable of folding proteins with very low computational effort and requires only an energy parameter. The path correlated MD (CORE-MD) method uses the autocorrelation of the path integral over the reduced action and propagates the system along the history dependent path correlation. We validate the new technique in simulations of the conformational landscapes of dialanine and the TrpCage mini-peptide. We find that the novel method accelerates the sampling by three orders of magnitude and observe convergence of the conformational sampling in both cases. We conclude that the new method is broadly applicable for the enhanced sampling in MD simulations. The CORE-MD algorithm reaches a high accuracy compared with long time equilibrium MD simulations.

A combination of low-energy electrondiffraction (LEED) techniques and Auger spectroscopy is used to examine the production of surface damage on silicon. Controlled damage of u Si(lll) surface is produced and the extent of damage is monitored by the reduction of the integralorder LEED beams. Surface contamination is monitored by Auger spectroscopy before and after damage production to insure that the results apply to a clean silicon surface. The degradation caused by He ion bombardment in the 10-80 eV range is measured and compared with esprevioos data of other workers on Ge (Ar ion bombardment). Measured degradation data for the Si(lll)-7 surface indicate that no sharp surface threshold displacement energy occurs. Degradation went to completion for each of the bombardments before a dose of 10 ions/ cm 2 , in contrast to the Ge data. LEED beam-broadening measurements are used to distinguish between degradation due to lattice distortion and localized structural defects such as vacancies. Preliminary results indicate that the low-energy He ion degradation is due to displacement damage.

The room-temperature thermal resistance of model low-angle (0001) twist bicrystal Al2O3 grain boundaries was measured as a function of misorientation angle using the 3ω thermal conductivity testing technique. The work yields interfacial thermal resistances of 0.44 × 10−8, 1.2 × 10−8, and 1.54 × 10−8 Km2 W−1 for the ∼1.3°, ∼8.0°, and ∼13° twist grain boundaries, respectively. The interfacial thermal resistance correlates with the grain boundary energy calculated from the Read-Shockley model. The results indicate significant anisotropy in the Kapitza resistance whose magnitude is dominated by local structural defects at the grain boundary rather than spectral mismatch between grains.

Peculiar light emission properties have been observed in cylindrical microcavity hosting dye-doped helixed liquid crystals, which behaves as a fiber-like multidirectional distributed feedback laser. Experimental studies performed for this level of confinement show that laser action is exhibited both axially and radially, indicating a self-organized three-dimensional blue phase-like configuration. Thermal wavelength tunability was observed for both orientations emphasizing two different linear behaviors. The distributed feedback mechanism and the Q factor of the mirrorless resonant cavity result enhanced for axial stimulated emission because of the significant increase in the number of helical periods. In addition, long-lived spectrally narrow defect modes appear within the photonic band gap owing to optical phase jumps which take place in local structural defects.

Calcite (CaCO3) is one of the most common minerals in geologic and engineered systems. It is often in contact with aqueous solutions, causing chemically assisted fracture that is critical to understanding the stability of subsurface systems and manmade structures. Calcite fracture was evaluated with reactive molecular dynamics simulations, including the impacts of crack tip geometry (notch), the presence of water, and surface hydroxyl groups. Chemo-mechanical weakening was assessed by comparing the loads where fracture began to propagate. Our analyses show that in the presence of a notch, the load at which crack growth begins is lower, compared to the effect of water or surface hydroxyls. Additionally, the breaking of two adjacent Ca–O bonds is the kinetic limitation for crack initiation, since transiently broken bonds can reform, not resulting in crack growth. In aqueous environments, fresh (not hydroxylated) calcite surfaces exhibited water strengthening. Manual addition of H+ and/or OH– species on the (104) calcite surface resulted in chemo-mechanical weakening of calcite by 9%. Achieving full hydroxylation of the calcite surface was thermodynamically and kinetically limited, with only 0.17–0.01 OH/nm2 surface hydroxylation observed on the (104) surface at the end of the simulations. The limited reactivity of pure water with the calcite surface restricts the chemo-mechanical effects and suggests that reactions between physiosorbed water and localized structural defects may be dominating the chemo-mechanical process in the studies where water weakening has been reported.