Bulletin of the American Physical Society, Oct 12, 2016
find (1) equilibrium sites, (2) adsorption energies, (3) potential barriers, (4) vibrational freq... more find (1) equilibrium sites, (2) adsorption energies, (3) potential barriers, (4) vibrational frequencies and (5) most probable pathways for diffusion of the adatom on external surfaces of SWCNTs of (5,5), (10,0) and (10,5) chirality, as function of its charge. The metal (5,5) SWCNT can support a fast diffusion of the carbon adatom, which is accelerated by the presence of the SWCNT negative charge. Reduced model of SWCNT growth is proposed.
We performed nanosecond timescale computer simulations of clusterization and agglomeration proces... more We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-andconquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time.
The review of recent theoretical and experimental research on the complex surface chemistry proce... more The review of recent theoretical and experimental research on the complex surface chemistry processes that evolve from low-Z material conditioning on plasma-facing materials under extreme fusion plasma conditions is presented. A combination of multi-scale computational physics and chemistry modeling with real-time diagnosis of the plasma-material interface in tokamak fusion plasma edge is complemented by ex-vessel in-situ single-effect experimental facilities to unravel the evolving characteristics of low-Z components under irradiation. Effects of the lithium and boron coatings at carbon surfaces to the retention of deuterium and chemical sputtering of the plasma-facing surfaces are discussed in detail. The critical role of oxygen in the surface chemistry during hydrogen-fuel irradiation is found to drive the kinetics and dynamics of these surfaces as they interact with fusion edge plasma that ultimately could have profound effects on fusion plasma confinement behavior. Computational studies also extend in spatio-temporal scales not accessible by empirical means and therefore open the opportunity for a strategic approach at irradiation surface science studies that combined these powerful computational tools with in-vessel and ex-vessel in-situ diagnostics.
We study the effects of quantum noise in hybrid quantum-classical solver for sparse systems of li... more We study the effects of quantum noise in hybrid quantum-classical solver for sparse systems of linear equations using quantum random walks, applied to stoquastic Hamiltonian matrices. In an ideal noiseless quantum computer, sparse matrices achieve solution vectors with lower relative error than dense matrices. However, we find quantum noise reverses this effect, with overall error increasing as sparsity increases. We identify invalid quantum random walks as the cause of this increased error and propose a revised linear solver algorithm which improves accuracy by mitigating these invalid walks.
Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surf... more Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0o −85o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the unde...
present a study of the role of boron and oxygen in the chemistry of deuterium retention in boroni... more present a study of the role of boron and oxygen in the chemistry of deuterium retention in boronized ATJ graphite irradiated by a deuterium plasma. The experimental results were obtained by the first in vacuo X-ray Photoelectron Spectroscopy (XPS) measurements at the National Spherical Torus Experiment Upgrade (NSTX-U). The subtle interplay of boron, carbon, oxygen and deuterium chemistry is explained by reactive molecular dynamics simulation, verified by quantum-classical molecular dynamics and successfully compared to the measured data. The calculations deciphered the roles of oxygen and boron for the deuterium retention and predict deuterium uptake by a boronized carbon surface of 90% close in value to that previously predicted for a lithiated and oxidized carbon surface.
Submitted for the GEC18 Meeting of The American Physical Society Quantum-mechanical simulations o... more Submitted for the GEC18 Meeting of The American Physical Society Quantum-mechanical simulations of the synthesis of boronnitride nano-structures in a hot, high-pressure plasma 1 PREDRAG KRSTIC, LONGTAO HAN, Stony Brook University-The clusterization and anglomeration of boron-nitride nano-structures in a hot, high-pressure plasma was simulated on nanosecond time scale using quantum-classical molecular dynamics (QCMD). Eleven different atomic and molecular precursor systems of boron, nitrogen and hydrogen were used, with more than 1500 atoms at temperatures in range 1500 to 6000 K. Several various mechanisms for the nanotube growth, as well as the optimal temperatures (around 2000K) and optimal choice of precursors (containing BN diatomics within the precursor molecular structure) for growth of nanocages, nanoflakes and diamond-like structures were identified1. The quantum-mechanical component of the QCMD was based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code2. 1Predrag Krstic, Longtao Han,
Conditioning of plasma facing components (PFCs) using lithium (Li) evaporation has shown to impro... more Conditioning of plasma facing components (PFCs) using lithium (Li) evaporation has shown to improve plasma performance in fusion devices by imposing low recycling boundary conditions. It is important to understand the retention and sputtering dynamics of deuterium (D) in Li and Li compound (LieO and LieCeO) films to most efficiently make predictions on plasma performance. Energetic D 2 + incident on thin Li films is shown to readily form LiD leading to a lower Li sputtering yield than the sputtering yield of pure Li. Measured sputtering yields for thin LiD films agree with previous simulations and bulk erosion measurements. The He + sputtering yield of pure Li was 2-3 times higher than the sputtering yield of D 2 + on LiD. Incident 1000-1200 eV/D 2 + sputtered LieO films at a slower rate than D 2 + on LiD and LieCeO films.
Pure lithium (Li) surfaces are difficult to maintain in fusion devices due to rapid oxide formati... more Pure lithium (Li) surfaces are difficult to maintain in fusion devices due to rapid oxide formation, therefore, parameterizing and understanding the mechanisms of hydrogen (H, D) retention in lithium oxide (Li 2 O) in addition to pure Li is crucial for Li plasma-facing material applications. To compare H retention in Li and Li 2 O films, measurements were made as a function of surface temperature (90e520 K) under ultrahigh vacuum (UHV) conditions using temperature programmed desorption (TPD). In both cases, the total retention dropped with surface temperature, from 95% at 90 K to 35% at 520 K Li 2 O films retained H in similar amounts as pure Li. Molecular Dynamics (MD) modeling was used to elucidate the mechanisms of H retention, and results were consistent with experiments in terms of both retention fraction and the drop of retention with temperature.
We find a possible channel for direct nanosynthesis of boron-nitride (BN) nanostructures, includi... more We find a possible channel for direct nanosynthesis of boron-nitride (BN) nanostructures, including growth of BN nanotubes from a mixture of BN diatomic molecules by quantumclassical molecular dynamics simulations. No catalyst or boron nanoparticle is needed for this synthesis, however the conditions for the synthesis of each of the nanostructures, such as temperature and flux of the BN feedstock are identified and are compatible with the conditions in an electric arc at high pressure. We also find that BN nanostructures can be synthetized by feeding a boron nanoparticle by BN diatomic molecules, however if hydrogen rich molecules like NH 3 or HBNH are used as a feedstock, two-dimensional nanoflake stable structures are formed.
Boronization has been used in the National Spherical Torus-Upgrade (NSTX-U) as first wall conditi... more Boronization has been used in the National Spherical Torus-Upgrade (NSTX-U) as first wall conditioning technique. The technique decreased the oxygen impurities in the plasma and the O% on the Plasma Facing Components (PFC) as measured with an in-vacuo probe. Samples were extracted from tiles removed from the tokamak for post-mortem and controlled studies. Ex-vessel low energy and fluence D2+ and Ar+ irradiations were characterized in-situ to elucidate surface evolution of a cored graphite sample with an intrinsic concentration of boron from a tokamak environment. In addition, quadrupole mass spectrometer measurements of emitted D-containing species during irradiation, indicate potential retention of D by the boronized graphite interface and correlated back to the surface chemistry evolution. Classical Molecular Dynamics (CMD) simulations were used to investigate the chemistry of the B-C-O-D system. The results suggest that boron coatings retain oxygen by forming oxidized boron state...
Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms, Jun 1, 2011
The chemical sputtering of deuterated amorphous carbon (a-C:D) surfaces irradiated by 1-50 eV deu... more The chemical sputtering of deuterated amorphous carbon (a-C:D) surfaces irradiated by 1-50 eV deuterium atoms at surface temperatures between 300 and 1000 K was studied using classical molecular dynamics. A quasi-stationary state was reached by cumulative bombardment for each energy and temperature. Results were compared with available experimental data and previous modeling results and the applicability of molecular dynamics for thermally generated processes was discussed. An attempt is made to correct the absence of the thermally stimulated desorption/degassing of hydrogen from the MD simulations, which evolve at the longer time scales.
DNA translocation through a narrow, single-walled carbon nanotube can be accompanied by large inc... more DNA translocation through a narrow, single-walled carbon nanotube can be accompanied by large increases of ion current, recently observed in contrast to the ion current blockade. We use molecular dynamics simulations to show large electro-osmotic flow can be turned into a large net current via ion-selective filtering by a DNA molecule inside the carbon nanotube.
We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to... more We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 10 16 cm À2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface. V
We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) fiel... more We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) field-effect transistor acts as a nanofluidic channel that connects two fluid reservoirs, permitting measurement of the electronic properties of the SWCNT as it is wetted by an analyte. Wetting of the inside of the SWCNT by water turns the transistor on, while wetting of the outside has little effect. These observations are consistent with theoretical simulations that show that internal water both generates a large dipole electric field, causing charge polarization of the tube and metal electrodes, and shifts the valance band of the SWCNT, while external water has little effect. This finding may provide a new method to investigate water behavior at nanoscale. This also opens a new avenue for building sensors in which the SWCNT simultaneously functions as a concentrator, nanopore and extremely sensitive electronic detector, exploiting the enhanced sensitivity of the interior surface.
Lithium wall conditioning has lowered hydrogenic recycling and dramatically improved plasma perfo... more Lithium wall conditioning has lowered hydrogenic recycling and dramatically improved plasma performance in many magnetic fusion devices. In this work we report quantum-classical atomistic simulations and laboratory experiments that elucidate the roles of lithium and oxygen in the uptake of hydrogen in amorphous carbon. Surprisingly, we show that lithium creates a high oxygen concentration on a carbon surface when bombarded by deuterium. Furthermore, surface oxygen, rather than lithium, plays the key role in trapping hydrogen.
Bulletin of the American Physical Society, Oct 12, 2016
find (1) equilibrium sites, (2) adsorption energies, (3) potential barriers, (4) vibrational freq... more find (1) equilibrium sites, (2) adsorption energies, (3) potential barriers, (4) vibrational frequencies and (5) most probable pathways for diffusion of the adatom on external surfaces of SWCNTs of (5,5), (10,0) and (10,5) chirality, as function of its charge. The metal (5,5) SWCNT can support a fast diffusion of the carbon adatom, which is accelerated by the presence of the SWCNT negative charge. Reduced model of SWCNT growth is proposed.
We performed nanosecond timescale computer simulations of clusterization and agglomeration proces... more We performed nanosecond timescale computer simulations of clusterization and agglomeration processes of boron nitride (BN) nanostructures in hot, high pressure gas, starting from eleven different atomic and molecular precursor systems containing boron, nitrogen and hydrogen at various temperatures from 1500 to 6000 K. The synthesized BN nanostructures self-assemble in the form of cages, flakes, and tubes as well as amorphous structures. The simulations facilitate the analysis of chemical dynamics and we are able to predict the optimal conditions concerning temperature and chemical precursor composition for controlling the synthesis process in a high temperature gas volume, at high pressure. We identify the optimal precursor/temperature choices that lead to the nanostructures of highest quality with the highest rate of synthesis, using a novel parameter of the quality of the synthesis (PQS). Two distinct mechanisms of BN nanotube growth were found, neither of them based on the root-growth process. The simulations were performed using quantum-classical molecular dynamics (QCMD) based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-andconquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code, enabling the study of systems as large as 1300 atoms in canonical NVT ensembles for 1 ns time.
The review of recent theoretical and experimental research on the complex surface chemistry proce... more The review of recent theoretical and experimental research on the complex surface chemistry processes that evolve from low-Z material conditioning on plasma-facing materials under extreme fusion plasma conditions is presented. A combination of multi-scale computational physics and chemistry modeling with real-time diagnosis of the plasma-material interface in tokamak fusion plasma edge is complemented by ex-vessel in-situ single-effect experimental facilities to unravel the evolving characteristics of low-Z components under irradiation. Effects of the lithium and boron coatings at carbon surfaces to the retention of deuterium and chemical sputtering of the plasma-facing surfaces are discussed in detail. The critical role of oxygen in the surface chemistry during hydrogen-fuel irradiation is found to drive the kinetics and dynamics of these surfaces as they interact with fusion edge plasma that ultimately could have profound effects on fusion plasma confinement behavior. Computational studies also extend in spatio-temporal scales not accessible by empirical means and therefore open the opportunity for a strategic approach at irradiation surface science studies that combined these powerful computational tools with in-vessel and ex-vessel in-situ diagnostics.
We study the effects of quantum noise in hybrid quantum-classical solver for sparse systems of li... more We study the effects of quantum noise in hybrid quantum-classical solver for sparse systems of linear equations using quantum random walks, applied to stoquastic Hamiltonian matrices. In an ideal noiseless quantum computer, sparse matrices achieve solution vectors with lower relative error than dense matrices. However, we find quantum noise reverses this effect, with overall error increasing as sparsity increases. We identify invalid quantum random walks as the cause of this increased error and propose a revised linear solver algorithm which improves accuracy by mitigating these invalid walks.
Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surf... more Sputtering, reflection, and retention processes at amorphous and crystalline lithium hydride surfaces due to impact of low energy (1–100 eV) hydrogen and deuterium atoms over the range of 0o −85o angle of incidence at 300 K surface temperature were investigated by atomistic computational methods. Classical molecular dynamics simulations were performed with improved reactive bond-order force field (ReaxFF) potentials that include long-range polarization effects. In addition to probabilities of surface processes, the energy and angular spectra of ejected particles were obtained. Comparison of these results with those previously obtained on pristine lithium surfaces indicates the importance of saturation of the Li surface and near-surface region with hydrogen. We show that such saturation, which is typical in both laboratory and fusion device experiments with lithium coating of the plasma-facing surfaces, significantly changes the surface processes with hydrogen irradiation in the unde...
present a study of the role of boron and oxygen in the chemistry of deuterium retention in boroni... more present a study of the role of boron and oxygen in the chemistry of deuterium retention in boronized ATJ graphite irradiated by a deuterium plasma. The experimental results were obtained by the first in vacuo X-ray Photoelectron Spectroscopy (XPS) measurements at the National Spherical Torus Experiment Upgrade (NSTX-U). The subtle interplay of boron, carbon, oxygen and deuterium chemistry is explained by reactive molecular dynamics simulation, verified by quantum-classical molecular dynamics and successfully compared to the measured data. The calculations deciphered the roles of oxygen and boron for the deuterium retention and predict deuterium uptake by a boronized carbon surface of 90% close in value to that previously predicted for a lithiated and oxidized carbon surface.
Submitted for the GEC18 Meeting of The American Physical Society Quantum-mechanical simulations o... more Submitted for the GEC18 Meeting of The American Physical Society Quantum-mechanical simulations of the synthesis of boronnitride nano-structures in a hot, high-pressure plasma 1 PREDRAG KRSTIC, LONGTAO HAN, Stony Brook University-The clusterization and anglomeration of boron-nitride nano-structures in a hot, high-pressure plasma was simulated on nanosecond time scale using quantum-classical molecular dynamics (QCMD). Eleven different atomic and molecular precursor systems of boron, nitrogen and hydrogen were used, with more than 1500 atoms at temperatures in range 1500 to 6000 K. Several various mechanisms for the nanotube growth, as well as the optimal temperatures (around 2000K) and optimal choice of precursors (containing BN diatomics within the precursor molecular structure) for growth of nanocages, nanoflakes and diamond-like structures were identified1. The quantum-mechanical component of the QCMD was based on the density-functional tight-binding (DFTB) quantum mechanics in conjunction with a divide-and-conquer (DC) linear scaling algorithm, as implemented in the DC-DFTB-K code2. 1Predrag Krstic, Longtao Han,
Conditioning of plasma facing components (PFCs) using lithium (Li) evaporation has shown to impro... more Conditioning of plasma facing components (PFCs) using lithium (Li) evaporation has shown to improve plasma performance in fusion devices by imposing low recycling boundary conditions. It is important to understand the retention and sputtering dynamics of deuterium (D) in Li and Li compound (LieO and LieCeO) films to most efficiently make predictions on plasma performance. Energetic D 2 + incident on thin Li films is shown to readily form LiD leading to a lower Li sputtering yield than the sputtering yield of pure Li. Measured sputtering yields for thin LiD films agree with previous simulations and bulk erosion measurements. The He + sputtering yield of pure Li was 2-3 times higher than the sputtering yield of D 2 + on LiD. Incident 1000-1200 eV/D 2 + sputtered LieO films at a slower rate than D 2 + on LiD and LieCeO films.
Pure lithium (Li) surfaces are difficult to maintain in fusion devices due to rapid oxide formati... more Pure lithium (Li) surfaces are difficult to maintain in fusion devices due to rapid oxide formation, therefore, parameterizing and understanding the mechanisms of hydrogen (H, D) retention in lithium oxide (Li 2 O) in addition to pure Li is crucial for Li plasma-facing material applications. To compare H retention in Li and Li 2 O films, measurements were made as a function of surface temperature (90e520 K) under ultrahigh vacuum (UHV) conditions using temperature programmed desorption (TPD). In both cases, the total retention dropped with surface temperature, from 95% at 90 K to 35% at 520 K Li 2 O films retained H in similar amounts as pure Li. Molecular Dynamics (MD) modeling was used to elucidate the mechanisms of H retention, and results were consistent with experiments in terms of both retention fraction and the drop of retention with temperature.
We find a possible channel for direct nanosynthesis of boron-nitride (BN) nanostructures, includi... more We find a possible channel for direct nanosynthesis of boron-nitride (BN) nanostructures, including growth of BN nanotubes from a mixture of BN diatomic molecules by quantumclassical molecular dynamics simulations. No catalyst or boron nanoparticle is needed for this synthesis, however the conditions for the synthesis of each of the nanostructures, such as temperature and flux of the BN feedstock are identified and are compatible with the conditions in an electric arc at high pressure. We also find that BN nanostructures can be synthetized by feeding a boron nanoparticle by BN diatomic molecules, however if hydrogen rich molecules like NH 3 or HBNH are used as a feedstock, two-dimensional nanoflake stable structures are formed.
Boronization has been used in the National Spherical Torus-Upgrade (NSTX-U) as first wall conditi... more Boronization has been used in the National Spherical Torus-Upgrade (NSTX-U) as first wall conditioning technique. The technique decreased the oxygen impurities in the plasma and the O% on the Plasma Facing Components (PFC) as measured with an in-vacuo probe. Samples were extracted from tiles removed from the tokamak for post-mortem and controlled studies. Ex-vessel low energy and fluence D2+ and Ar+ irradiations were characterized in-situ to elucidate surface evolution of a cored graphite sample with an intrinsic concentration of boron from a tokamak environment. In addition, quadrupole mass spectrometer measurements of emitted D-containing species during irradiation, indicate potential retention of D by the boronized graphite interface and correlated back to the surface chemistry evolution. Classical Molecular Dynamics (CMD) simulations were used to investigate the chemistry of the B-C-O-D system. The results suggest that boron coatings retain oxygen by forming oxidized boron state...
Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms, Jun 1, 2011
The chemical sputtering of deuterated amorphous carbon (a-C:D) surfaces irradiated by 1-50 eV deu... more The chemical sputtering of deuterated amorphous carbon (a-C:D) surfaces irradiated by 1-50 eV deuterium atoms at surface temperatures between 300 and 1000 K was studied using classical molecular dynamics. A quasi-stationary state was reached by cumulative bombardment for each energy and temperature. Results were compared with available experimental data and previous modeling results and the applicability of molecular dynamics for thermally generated processes was discussed. An attempt is made to correct the absence of the thermally stimulated desorption/degassing of hydrogen from the MD simulations, which evolve at the longer time scales.
DNA translocation through a narrow, single-walled carbon nanotube can be accompanied by large inc... more DNA translocation through a narrow, single-walled carbon nanotube can be accompanied by large increases of ion current, recently observed in contrast to the ion current blockade. We use molecular dynamics simulations to show large electro-osmotic flow can be turned into a large net current via ion-selective filtering by a DNA molecule inside the carbon nanotube.
We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to... more We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 10 16 cm À2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface. V
We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) fiel... more We have constructed devices in which the interior of a single-walled carbon nanotube (SWCNT) field-effect transistor acts as a nanofluidic channel that connects two fluid reservoirs, permitting measurement of the electronic properties of the SWCNT as it is wetted by an analyte. Wetting of the inside of the SWCNT by water turns the transistor on, while wetting of the outside has little effect. These observations are consistent with theoretical simulations that show that internal water both generates a large dipole electric field, causing charge polarization of the tube and metal electrodes, and shifts the valance band of the SWCNT, while external water has little effect. This finding may provide a new method to investigate water behavior at nanoscale. This also opens a new avenue for building sensors in which the SWCNT simultaneously functions as a concentrator, nanopore and extremely sensitive electronic detector, exploiting the enhanced sensitivity of the interior surface.
Lithium wall conditioning has lowered hydrogenic recycling and dramatically improved plasma perfo... more Lithium wall conditioning has lowered hydrogenic recycling and dramatically improved plasma performance in many magnetic fusion devices. In this work we report quantum-classical atomistic simulations and laboratory experiments that elucidate the roles of lithium and oxygen in the uptake of hydrogen in amorphous carbon. Surprisingly, we show that lithium creates a high oxygen concentration on a carbon surface when bombarded by deuterium. Furthermore, surface oxygen, rather than lithium, plays the key role in trapping hydrogen.
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