Effective medium theory for bcc metals: Electronically non-adiabatic H atom scattering in full dimensions

In summary, we have extended the EMT formalism derived for fcc metals22 to the bcc case. We then fit the newly derived formulae to DFT data for H interacting with W and Mo, which led to full dimensional PESs and electron densities. We employed the PESs and the electron densities to carry out electronically non-adiabatic MD simulations of H atom scatter- ing, following previous work that used the LDFA approximation with a Langevin propagator. Specifically, we predict energy loss distributions for H scattering from (111) and (110) facets of these two metals at 2.76 eV incidence energy. Although no experiments are currently available for bcc metals, our results are similar to what has been seen for H scattering from fcc metals. This suggests that the current results are likely to be a reliable prediction of experiment. We find only subtle differ- ences in the energy loss distributions arising from the scatter- ing of H atom with these two metals; however, scattering from the (111) and (110) facets are distinctly different. Remarkably, on the (110) facet, we predict a clearly resolvable energy loss peak that arises from sub-surface scattering. The calculations Fig. 9 Distribution of specular scattering events as a function of the energy loss and the depth of penetration of H atom scattered from (a) Mo(110), (b) Mo(111), (c) W(110), and (d) W(111). The surface temperature is 70 K. The other conditions are the same as in Fig. 8. The signal above the black, dashed line indicate from which layer the projectiles repelled. The labels top, hcp and fcc refer to the high-symmetry sites of the (111) facet and are shown in Fig. 1(b). The bin sizes are 0.027 eV and 0.063 Å. Table 3 Sticking coefficient S0 computed from the same set of trajec- tories that were used for the calculation of the specular energy loss distributions shown in Fig. 8 System 300 K 70 K H/Mo(110) 0.44 0.44 H/Mo(111) 0.40 0.41 H/W(110) 0.42 0.41 H/W(111) 0.40 0.40 Paper PCCPOpen Access Article. Published on 04 April 2022. Downloaded on 6/8/2022 3:06:58 PM.This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.View Article Online 8746 | Phys. Chem. Chem. Phys., 2022, 24, 8738–8748 This journal is © the Owner Societies 2022predict that the subsurface scattering is most easily seen for H scattering from W(110) at reduced surface temperatures

Multibounce and subsurface scattering of H atoms colliding with a van der Waals solid

We report the results of inelastic differential scattering experiments and full-dimensional molecular dynamics trajectory simulations for 2.76 eV H atoms colliding at a surface of solid xenon. The interaction potential is based on an effective medium theory (EMT) fit to density functional theory (DFT) energies. The translational energy-loss distributions derived from experiment and theory are in excellent agreement. By analyzing trajectories, we find that only a minority of the scattering results from simple single-bounce dynamics. The majority comes from multibounce collisions including subsurface scattering where the H atoms penetrate below the first layer of Xe atoms and subsequently re-emerge to the gas phase. This behavior leads to observable energy-losses as large as 0.5 eV, much larger than a prediction of the binary collision model (0.082 eV), which is often used to estimate the highest possible energy-loss in direct inelastic surface scattering. The sticking probability computed with the EMT-PES (0.15) is dramatically reduced (5 × 10–6) if we employ a full-dimensional potential energy surface (PES) based on Lennard-Jones (LJ) pairwise interactions. Although the LJ-PES accurately describes the interactions near the H–Xe and Xe–Xe energy minima, it drastically overestimates the effective size of the Xe atom seen by the colliding H atom at incidence energies above about 0.1 eV

Adsorption and absorption energies of hydrogen with palladium

Thermal recombinative desorption rates of HD on Pd(111) and Pd(332) are reported from transient kinetic experiments performed between 523 and 1023 K. A detailed kinetic model accurately describes the competition between recombination of surface-adsorbed hydrogen and deuterium atoms and their diffusion into the bulk. By fitting the model to observed rates, we derive the dissociative adsorption energies (E0, adsH2 = 0.98 eV; E0, adsD2 = 1.00 eV; E0, adsHD = 0.99 eV) as well as the classical dissociative binding energy ϵads = 1.02 ± 0.03 eV, which provides a benchmark for electronic structure theory. In a similar way, we obtain the classical energy required to move an H or D atom from the surface to the bulk (ϵsb = 0.46 ± 0.01 eV) and the isotope specific energies, E0, sbH = 0.41 eV and E0, sbD = 0.43 eV. Detailed insights into the process of transient bulk diffusion are obtained from kinetic Monte Carlo simulations

Random force in molecular dynamics with electronic friction

Originally conceived to describe thermal diffusion, the Langevin equation includes both a frictional drag and a random force, the latter representing thermal fluctuations first seen as Brownian motion. The random force is crucial for the diffusion problem as it explains why friction does not simply bring the system to a standstill. When using the Langevin equation to describe ballistic motion, the importance of the random force is less obvious and it is often omitted, for example, in theoretical treatments of hot ions and atoms interacting with metals. Here, friction results from electronic nonadiabaticity (electronic friction), and the random force arises from thermal electron–hole pairs. We show the consequences of omitting the random force in the dynamics of H-atom scattering from metals. We compare molecular dynamics simulations based on the Langevin equation to experimentally derived energy loss distributions. Despite the fact that the incidence energy is much larger than the thermal energy and the scattering time is only about 25 fs, the energy loss distribution fails to reproduce the experiment if the random force is neglected. Neglecting the random force is an even more severe approximation than freezing the positions of the metal atoms or modelling the lattice vibrations as a generalized Langevin oscillator. This behavior can be understood by considering analytic solutions to the Ornstein–Uhlenbeck process, where a ballistic particle experiencing friction decelerates under the influence of thermal fluctuations

Live Donor Partial Hepatectomy for Liver Transplantation: Is There a Learning Curve?

Background: Donor safety is the first priority in living donor liver transplantation (LDLT). Objective: To determine the characteristics and outcome of live liver donors who underwent donor hepatectomy from January, 1997 to May, 2007 at Massachusetts General Hospital. Methods: 30 patients underwent LDLT between January, 1997 and May, 2007 at our institution. Results: The type of graft was the right lobe (segments 5-8) in 14, left lobe (segments 2-4) in 4, and left lateral sector (segments 2 and 3) in 12 patients. The mean donor age was 36 (range: 26-57) years. The mean follow-up was 48 (range: 18-120) months. No deaths occurred. Overall, 8 (26.6%) patients experienced a total of 14 post-operative complications. Donor complications based on graft type were as follows: left lateral sector (16.7%), left lobe (25%), and right lobe (35.7%). The experience was divided into two periods 1997-2001 (n=15) and 2002-2007 (n=15). Overall complications during 2 periods were 40% and 13.3%, respectively (p<0.001). The incidence of grade III complication also significantly decreased; 66.7% vs 33.3% (p<0.01). Conclusion: Partial hepatectomy in living donors has a learning curve which appears to be approximately 15 cases. This learning curve is not restricted to the surgeons performing the procedure but involves all aspects of patient care

Donor Kidney Recovery Methods and the Incidence of Lymphatic Complications in Kidney Transplant Recipients

Background: Lymphatic leak and lymphocele are well-known complications after kidney transplantation. Objective: To determine the incidence of lymphatic complications in recipients of living donor kidneys. Methods: Among 642 kidney transplants performed between 1999 and 2007, the incidence of lymphatic complications was retrospectively analyzed in recipients of living donor kidneys procured by laparoscopic nephrectomy (LP, n=218) or by open nephrectomy (OP, n=127) and deceased donor kidneys (DD, n=297). A Jackson-Pratt drain was placed in the retroperitoneal space in all recipients and was maintained until the output became less than 30 mL/day. Results: Although the incidence of symptomatic lymphocele, which required therapeutic intervention, was comparable in all groups, the duration of mean±SD drain placement was significantly longer in the LP group—8.6±2.7 days compared to 5.6±1.2 days in the OP group and 5.4±0.7 days in the DD group (p<0.001). Higher output of lymphatic drainage in recipients of LP kidneys could lead to a higher incidence of lymphocele if wound drainage is not provided. Conclusion: More meticulous back table preparation may be required in LP kidneys to decrease lymphatic complications after kidney transplantation. These observations also support the suggestion that the major source of persistent lymphatic drainage following renal transplantation is severed lymphatics of the allograft rather than those of the recipient’s iliac space

Heat Stroke as a Cause of Liver Failure and Evaluation of Liver Transplant

Heat stroke is a multiple organ dysfunction syndrome of poorly understood pathogenesis. Exertional heat stroke with acute liver failure is a rarely reported condition. Liver transplant has been recommended as treatment in cases of severe liver dysfunction; however, there are only 5 described cases of long-term survival after this procedure in patients with heat stroke. Here, we present 2 cases of young athletes who developed heat stroke. Both patients developed acute liver failure and were listed for liver transplant. Liver function tests of one patient improved, and he was discharged on postoperative day 13. The other patient showed no signs of improvement and liver biopsy showed massive necrosis. The patient underwent combined kidney-liver transplant and was discharged on postoperative day 17. After a follow-up of longer than 6 years, both patients are doing well with normal liver function and no neurologic sequelae. We also reviewed all published cases of hepatic failure associated with heat stroke and found 9 published cases of liver transplant for heat stroke in the English literature. Conservative management appears to be justified in heat stroke-associated liver failure, even in the presence of accepted criteria for emergency liver transplant

Induction with Rabbit Antithymocyte Globulin following Orthotopic Liver Transplantation for Hepatitis C

Background: Hepatitis C (HCV) is the most common indication for liver transplantation in the US. Objective: Since steroids are the major stimulus of viral replication, we postulated that steroid-free immunosuppression might be a safer approach. Methods: From January 1995 to October 2002, we used steroid plus calcineurin inhibitor (CNI) immunosuppression after liver transplantation for HCV (steroid group, n=81). From October 2002 to June 2007, rabbit antithymocyte globulin (RATG) induction, followed by CNI and azathioprine (RATG group, n=73) was utilized. Results: There were no differences in 1- and 3-year patient/allograft survival rates. The incidence of acute rejection rate (19% vs. 28%), of biopsy-proven HCV recurrence (70% vs. 75%), and chronic rejection (6% vs. 9%) were comparable. The mean time to develop recurrent HCV was significantly longer in the RATG group (16.2 vs. 9.2 months, p=0.008). The incidence of severe portal fibrosis appears to be lower in RATG group compared to the steroid group; 14% vs. 4% (p=0.07). Conclusions: RATG induction is safe and effective after liver transplantation for HCV, but has no impact on the incidence of HCV recurrence and patient/allograft survival. However, a significant delay in time to HCV recurrence and a trend toward less rejection and portal fibrosis was observed

Progress towards sustainable control of xylella fastidiosa subsp. Pauca in olive groves of salento (apulia, italy)

Xylella fastidiosa subsp. pauca is the causal agent of “olive quick decline syndrome” in Salento (Apulia, Italy). On April 2015, we started interdisciplinary studies to provide a sustainable control strategy for this pathogen that threatens the multi-millennial olive agroecosystem of Salento. Confocal laser scanning microscopy and fluorescence quantification showed that a zinc-copper-citric acid biocomplex—Dentamet® —reached the olive xylem tissue either after the spraying of the canopy or injection into the trunk, demonstrating its effective systemicity. The biocomplex showed in vitro bactericidal activity towards all X. fastidiosa subspecies. A mid-term evaluation of the control strategy performed in some olive groves of Salento indicated that this biocomplex significantly reduced both the symptoms and X. f. subsp. pauca cell concentration within the leaves of the local cultivars Ogliarola salentina and Cellina di Nardò. The treated trees started again to yield. A1 H-NMR metabolomic approach revealed, upon the treatments, a consistent increase in malic acid and γ-aminobutyrate for Ogliarola salentina and Cellina di Nardò trees, respectively. A novel endotherapy technique allowed injection of Dentamet® at low pressure directly into the vascular system of the tree and is currently under study for the promotion of resprouting in severely attacked trees. There are currently more than 700 ha of olive groves in Salento where this strategy is being applied to control X. f. subsp. pauca. These results collectively demonstrate an efficient, simple, low-cost, and environmentally sustainable strategy to control this pathogen in Salento

Different signaling patterns contribute to loss of keratinocyte cohesion dependent on autoantibody profile in pemphigus

Pemphigus is an autoimmune blistering skin disease caused primarily by autoantibodies against desmoglein (Dsg) 1 and 3. Here, we characterized the mechanisms engaged by pemphigus IgG from patients with different clinical phenotypes and autoantibody profiles. All pemphigus vulgaris (PV) and pemphigus foliaceus (PF) IgG and AK23, a monoclonal mouse antibody against Dsg3, caused loss of cell cohesion, cytokeratin retraction and p38MAPK activation. Strong alterations in Dsg3 distribution were caused by mucosal (aDsg3 antibodies), mucocutaneous (aDsg1 + aDsg3) as well as atypical (aDsg3) PVIgG. All PV-IgG fractions and AK23 compromised Dsg3 but not Dsg1 binding and enhanced Src activity. In contrast, rapid Ca2+ influx and Erk activation were induced by mucocutaneous PV-IgG and pemphigus foliaceus (PF) IgG (aDsg1) whereas cAMP was increased by mucosal and mucocutaneous PV-IgG only. Selective inhibition of p38MAPK, Src or PKC blocked loss of keratinocyte cohesion in response to all autoantibody fractions whereas Erk inhibition was protective against mucocutaneous PV-IgG and PF-IgG only. These results demonstrate that signaling patterns parallel the clinical phenotype as some mechanisms involved in loss of cell cohesion are caused by antibodies targeting Dsg3 whereas others correlate with autoantibodies against Dsg1. The concept of key desmosome regulators may explain observations from several experimental models of pemphigus