No abstract

Molybdenum disulfide (MoS 2 ), due to its many potential applications such as energy storage material, sensor, and lubricant, has attracted much attention from the scientific community. However, the environmental conditions like temperature, pressure, and, especially, humidity affect the performance of MoS 2 . Therefore, understanding the structure of water at the MoS 2 −water interface is critical to improve and design novel MoS 2 -based devices. In this study, we develop precise nonbonded interactions between MoS 2 represented by the Stillinger−Weber (SW) potential and three water models to reproduce its experimental macroscopic contact angle and the binding energies of water molecules obtained from quantum calculations. The forcefield (FF) parameter development was accelerated by integrating particle swarm optimization (PSO) algorithm with molecular dynamics (MD) simulations. Our systematic approach to develop these intermolecular potentials enabled us to reproduce the macroscopic contact angle of ∼63°−70°, which was in good agreement with experimental contact angles reported in the literature. Additionally, the structural properties of water such as z-density profile, orientation of O−H bonds near the MoS 2 surface, and hydrogen-bond distribution in different regions of a droplet were studied to gain the molecular level insights of the MoS 2 −water interface. This study not only provides a novel hybrid approach that integrated experimental and quantum calculations data to develop accurate FF parameters to study wettability of surfaces but also sheds a new light on structure of water at the MoS 2 −water interface.

Importance: Hepatocellular carcinoma (HCC) is the third leading cause of cancer death worldwide. Despite the recent approval of several new agents, long-term disease control remains elusive for most patients. Administration of 27.12 MHz radiofrequency (RF) electromagnetic fields (EMF) by means of a spoon-shaped antenna (TheraBionic P1 device) placed on the anterior part of the tongue results in systemic delivery of low and safe levels of RF EMF from head to toe. Objective: To report treatment outcomes and adverse events associated with treatment with the TheraBionic P1 device in comparison to suitable historical placebo and actively treated controls. Design: Pooled case series with comparison to historical controls. Participants: Patients with advanced HCC receiving this treatment, 18 real-world patients and 41 patients from a previously reported phase II study. Historical controls from previously conducted clinical trials. Interventions: Three hours daily treatment with the TheraBionic P1 device compared with standard of care as received by historical controls in the previously conducted trials. Main outcomes and measures: Overall survival (OS), time to progression, response rate, and adverse events in the combined pooled patients and in appropriate subgroups comparable to the historical control groups. Results: In the pooled treatment group, median OS of patients with Child-Pugh A disease (n = 32) was 10.36 (95% CI 5.42–14.07) months, 4.44 (95% CI 1.64–7.13) months for patients with Child-Pugh B disease (n = 25), and 1.99 (95% CI 0.76–3.22) months for patients with Child-Pugh C disease (n = 2). Median OS for Child-Pugh A patients was 2.62 (33.9%) months longer than the 7.74 months OS of comparable historical controls (p = 0.036). The 4.73 (95% CI 1.18–8.28) months median OS for Child-Pugh B patients receiving TheraBionic P1 device as first line therapy is slightly higher than the 4.6 months median OS of historical controls receiving Sorafenib as first line therapy. Only grade 1 mucositis and fatigue were reported by patients using the device, even among Child-Pugh B and C patients. No patients discontinued treatment because of adverse events. Conclusions and Relevance: Treatment of advanced HCC with the TheraBionic P1 device is well tolerated, even in patients with severely impaired liver function, and results in improved overall survival compared to historical controls without any significant adverse events, even after many years of continuous treatment. This treatment modality appears to be well suited for patients who have failed or are intolerant to currently approved therapies.