Induced Magnetism of the MoS2 Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic Ab Initio Collision Dynamics Investigation.

The source of induced magnetism in the MoS2 monolayer induced by transition metal (Fe/Ni) collision is investigated using nonadiabatic ab inito molecular dynamics simulations that take into account high-spin and low-spin energy states during trajectory integration. By considering various metal firing angles, a strong interaction between the Fe/Ni atom and the MoS2 surface can be observed because of enormous increase in the kinetic energy of the metal atom. When firing along the Mo-S bond, the Fe bullet is pulled more strongly than when firing along the S-Mo-S bisector. Spin polarization of MoS2 is gradually induced when Fe approaches the surface and eliminated when Fe roams around a potential energy trap on the MoS2 layer. We observe that there is charge transfer between Fe and Mo atoms, which enhances the probability of electron pairing and leads to instantaneous vanishing of total magnetization. The Ni-MoS2 system is found to establish a total magnetization of 1.5-4 µB when Ni is 2.0 Å above the surface. Interestingly, the strong bonding attachment of Ni suppresses the band gap to at least 40%.

A proton transfer mechanism along the PO4 anion chain in the [Zn(HPO4)(H2PO4)]2- coordination polymer.

In this study, we revisit the proton transfer mechanism in [Zn(HPO4)(H2PO4)]2-, a coordination polymer possessing high proton conductivity. In a previous report [N. Phattharasupakun, J. Wutthiprom, S. Kaenket, Th. Maihom, J. Limtrakul, M. Probst, S. S. Nagarkar, S. Horike and M. Sawangphruk, Chem. Commun., 2017, 53, 11786-11789], it was hypothesized that protons could move along the ImH+ chain involving phosphate anions within the polymer structure, with energy barriers >1.3 eV. Adopting M06-2X calculations to examine the reaction pathway, we observe that it is much more favorable for H+ to move along a one-dimensional channel formed by HPO42- and H2PO4- anions. Within a unit cell, the proton hopping process can be divided into three elementary steps. For the forward proton transfer direction, the maximum energy barrier is only 0.04 eV, while that of the backward direction is 0.27 eV. Even though the barriers of the backward direction seem to outreach the barriers of the forward direction, both are still low in comparison with those reported in the literature. Moreover, we also point out the involvement of PO4 rotation during the proton transfer process. Activation energies of 0.37 eV and 0.15 eV are required for single steps of rotation of the phosphate anion. Both H+ translation (hopping) and rotation steps of PO4 anions simultaneously participate in the course of proton transfer in the coordination polymer.

The importance of medical education in the changing field of pain medicine.

Suffering chronic pain is a global epidemic that requires a closer look on how we are educating trainees to become more effective in pain management. The vast majority of medical professionals will encounter treatment of pain throughout their career. Our current system for educating these medical professionals is flawed in a number of ways. Improving pain education will narrow the gap between over and under treatment of acute and chronic pain. Reviews have demonstrated dissatisfaction among practitioners throughout the world on how pain education is currently conducted. Changing the educational process will require support from several areas: medical educators, clinicians, policymakers, administrators and several other organizations.

Ultrasound-guided greater occipital nerve blocks and pulsed radiofrequency ablation for diagnosis and treatment of occipital neuralgia.

Occipital neuralgia is a condition manifested by chronic occipital headaches and is thought to be caused by irritation or trauma to the greater occipital nerve (GON). Treatment for occipital neuralgia includes medications, nerve blocks, and pulsed radiofrequency ablation (PRFA). Landmark-guided GON blocks are the mainstay in both the diagnosis and treatment of occipital neuralgia. Ultrasound is being utilized more and more in the chronic pain clinic to guide needle advancement when performing procedures; however, there are no reports of ultrasound used to guide a diagnostic block or PRFA of the GON. We report two cases in which ultrasound was used to guide diagnostic greater occipital nerve blocks and greater occipital nerve pulsed radiofrequency ablation for treatment of occipital neuralgia. Two patients with occipital headaches are presented. In Case 1, ultrasound was used to guide diagnostic blocks of the greater occipital nerves. In Case 2, ultrasound was utilized to guide placement of radiofrequency probes for pulsed radiofrequency ablation of the greater occipital nerves. Both patients reported immediate, significant pain relief, with continued pain relief for several months. Further study is needed to examine any difference in outcomes or morbidity between the traditional landmark method versus ultrasound-guided blocks and pulsed radiofrequency ablation of the greater occipital nerves.

Establishing an optimal "cutoff" threshold for diagnostic lumbar facet blocks: a prospective correlational study.

OBJECTIVES: Diagnostic medial branch blocks (MBB) are considered the reference standard for diagnosing facetogenic pain and selecting patients for radiofrequency (RF) denervation. Great controversy exists regarding the ideal cutoff for designating a block as positive. The purpose of this study is to determine the optimal pain relief threshold for selecting patients for RF denervation after diagnostic MBB. METHODS: In this multicenter, prospective correlational study, 61 consecutive patients undergoing lumbar facet RF denervation after experiencing significant pain relief after MBB were enrolled. A positive outcome was defined as a ≥50% reduction in back pain at rest or with activity coupled with a positive satisfaction score lasting longer than 3 months. The relationship between pain relief after the blocks and denervation outcomes was evaluated by pairwise correlation matrix, receiver's operating characteristic curve, and stratifying outcomes based on 10- and 17-percentage point intervals for MBB. RESULTS: There were no significant differences in RF outcomes based on any MBB pain relief cutoff over 50%. A trend was noted whereby those patients who obtained <50% pain relief reported poorer outcomes. No optimal threshold for designating a diagnostic block as positive, above 50% pain relief, could be calculated. CONCLUSION: Employing more stringent selection criteria for lumbar facet RF is likely to result in withholding a beneficial procedure from a substantial number of patients, without improving success rates.