bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mid-Intensity 30.5 GHz Continuous Wave Exposure of Glioblastoma Organoids
Authors: Palego Cristiano , Hancock Christopher , Rampazzo Elena , Persano Luca , Casciati Arianna , Tanori Mirella , Mancuso Mariateresa , Merla Caterina 
Published: December 2024

In this chapter, we delve into the therapeutic potential of 30.5 GHz millimeter waves on 3D glioblastoma organoids. We specifically investigated mild thermal radiation effects in the context of new emerging focused energy delivery and bioelectromagnetic approaches. Our in-house developed exposure system, coupled with a rigorous dosimetry protocol and extensive multi-physics modeling, supported biological endpoint evaluation in terms of transcriptional profiling, cell morphological changes, and cell phenotypic characterization. Crucially, the induced thermal effect was minimal, aligning closely with our simulation models and indicating the precise control of energy delivery. Notably, a 0.1 W power level enhanced the efficacy of Temozolomide, significantly increasing cell apoptosis while not affecting the differentiation status of glioblastoma organoid cells. This combination suggests a new avenue for glioblastoma treatment, leveraging millimeter wave-induced mechanisms that warrant further investigation. Our findings underscore the promise of this minimally invasive technique, offering a glimpse into future glioblastoma therapies.
Phenomenological Study of Emergency Ambulance Transport Referral Process at RSUD Raden Mattaher Jambi Province
Authors: Gustina Ravia , Subandi Andi , Rudini Dini 
Published: December 2024

As a regional general hospital, Raden Matthaer Regional Hospital is of course the main destination for people to go for treatment. Limited facilities are one of the obstacles to patient service, quite a few patients who have received treatment at Raden Mattaher Hospital are referred to other hospitals to continue treatment. Referrals are not only made within the city but also to hospitals outside the city. Referral of patients to hospitals outside the city when services are not available at hospitals in Jambi. During the referral process, of course, ambulance transportation is required. Using an ambulance also depends on the patient's needs. The aim of this research is to analyze the referral process for emergency ambulance transportation at Raden Mattaher Regional Hospital, Jambi Province. This research is descriptive qualitative research. There were four participants. The verbatim transcript interview results were processed and produced 3 main themes, namely the referral process, transportation and Integrated referral information system. From this research it can also be seen how the referral process, use of ambulances, and use of SISRUTE are.
eu e seus abalos sísmicos
Authors: Azevedo Berta Hoffmann 
Published: December 2024

Partindo de inquietações clínicas e de estímulo cinematográfico, o artigo desenvolve a metáfora geológica do abalo sísmico para discutir as contribuições de alguns autores da psicanálise contemporânea nos campos dos traumatismos capazes de abalar as estruturas e funcionamento do eu. André Green, Jean Bertrand Pontalis, Joyce McDougall e Piera Aulagnier são apresentados como psicanalistas que desenvolveram suas teorias em terrenos clínicos limites, áreas de instabilidade nas quais a estrutura do Eu estaria sujeita a maiores tremores e o estilo aproximativo clássico do psicanalista tenderia a fazer fracassar nossos esforços.
Factors Associated with Teenage Pregnancy: A Hospital-Based Case-Control Study
Authors: Bhusal Chet Kant 
Published: December 2024

Background: Teenage pregnancy is a major public health problem and is considered to be high risk for maternal health, pregnancy outcomes, and long-term effects. This study aims to determine the factors associated with teenage pregnancy among pregnant teenagers and non-teenagers in a tertiary hospital of Nepal.
Methods: A hospital-based case-control study was conducted using 1:2 case-control ratio among 109 pregnant teenagers and 218 non-teenage pregnant women attending antenatal service at a tertiary hospital of Rupandehi, Nepal, from October 2020 to February 2021. Two controls were selected on the same day when a case was identified. Variables found significance (p<0.05) in bivariate analysis were entered into multivariable logistic regression to identify final associated factors.
Results: The mean age of cases was 17.81± 1.01 years, while controls were 25.35 ± 2.46 years. Women from Dalit caste (AOR=3.04, CI=1.02-9.07), engaged in business work (AOR= 0.23, CI= 0.10-0.57), food sufficiency for more than 12 months per year (AOR =2.83, CI= 1.09-7.31), family planning (AOR=2.38, CI=1.33-4.25) and anemia (AOR= 2.58, CI: 1.56-4.27) were positively associated with teenage pregnancy. Conversely, primary (AOR= 0.18, CI= 0.06-0.57), secondary (AOR= 0.13, CI= 0.06-0.26) and SLC and above education (AOR= 0.36, CI= 0.15-0.85) were found to be negatively associated.
Conclusions: Ethnicity, education, occupation, food sufficiency, family planning use and hemoglobin were found to be independently associated factors of teenage pregnancy. Thus, policy makers and administrators should focus on informal educational intervention, intervention for utilization skills of family planning, and nutrition promotion during pregnancy especially for disadvantages people.
Mekanisme Pasar Pada Pasar Kebun Bunga Ditinjau Dari Perspektif Ekonomi Syariah
Authors: Indera Wirawan  , Hilda  , Disfa Lidian Handayani  
Published: December 2024

Penelitian ini mengeksplorasi mekanisme pasar tradisional dari perspektif Ekonomi Islam. Pasar, sebagai titik pertemuan penjual dan pembeli, memegang peran sentral dalam perekonomian, dan prinsip-prinsip Ekonomi Islam mementingkan nilai-nilai keadilan, kebahagiaan bersama, serta melarang praktik curang dan ketidakjujuran dalam transaksi jual beli. Mekanisme pasar tradisional sering melibatkan tawar-menawar, di mana pembeli dan penjual berinteraksi langsung. Ekonomi Islam mendorong keadilan dalam transaksi ini. Dalam pandangan Ekonomi Islam, produsen dilarang meningkatkan harga hingga tidak terjangkau oleh pembeli. Pentingnya keadilan dalam penetapan harga tercermin dalam prinsip-prinsip Islam yang menekankan keseimbangan dan keadilan dalam setiap aspek kehidupan, termasuk ekonomi. Harga yang adil mencerminkan kebutuhan dan keadilan bagi penjual dan pembeli. Dalam pasar tradisional, tawar-menawar menjadi sarana mencapai harga yang adil. Penelitian ini menggunakan metode deskriptif dengan pendekatan kualitatif. Data dikumpulkan melalui wawancara dan dokumentasi. Pedagang dan pembeli di pasar tradisional diwawancarai untuk memahami pandangan mereka terkait mekanisme pasar dan penerapan prinsip Ekonomi Islam. Dokumentasi dilakukan untuk mengumpulkan data harga, transaksi, dan praktik bisnis di pasar tersebut. Hasil penelitian menunjukkan pasar tradisional cenderung menerapkan mekanisme sesuai prinsip Ekonomi Islam. Tawar-menawar efektif mencapai harga adil. Pedagang di pasar tradisional sadar akan prinsip-prinsip moral dan etika Islam, berusaha menghindari praktik yang bertentangan. Pentingnya prinsip Ekonomi Islam dalam mekanisme pasar tradisional juga menyoroti peran lembaga keuangan syariah. Lembaga ini dapat memberikan solusi finansial sesuai kebutuhan pedagang dan pembeli di pasar tradisional. Pemahaman nilai-nilai Ekonomi Islam di pasar tradisional membuka ruang pengembangan. Lembaga keuangan komitmen pada prinsip syariah meningkatkan keberlanjutan pasar tradisional, memastikan prinsip etika dan keadilan terus dipegang. Penelitian ini tidak hanya menggambarkan mekanisme pasar tradisional dari perspektif Ekonomi Islam, tetapi juga memberikan wawasan tentang penerapan prinsip-prinsip tersebut dalam kehidupan sehari-hari. Diharapkan temuan ini memberikan dasar untuk pengembangan konsep Ekonomi Islam di pasar tradisional. Implementasi yang konsisten dapat menciptakan lingkungan ekonomi lebih adil dan berkelanjutan.
EFEITOS DA CINESIOTERAPIA EM PACIENTES NO PÓS – OPERATÓRIO DE RECONSTRUÇÃO DO LIGAMENTO CRUZADO ANTERIOR (LCA)
Authors: Santos Matheus Lima dos , Martins Samara Ferreira 
Published: December 2024

Por meio de uma revisão de literatura teve como propósito analisar se existem diferenças na recuperação de pessoas que passaram por uma reconstrução do ligamento cruzado anterior (LCA), utilizando as técnicas de osso-tendão patelar-osso (OTO) ou o enxerto quádruplo dos músculos semitendíneo e grácil, analisar a atuação da fisioterapia na Lesão do Ligamento Cruzado Anterior (LCA), enfatizando os métodos de reabilitação utilizados e explorando as intervenções mais eficazes para a recuperação dos pacientes. Este estudo é relevante, pois, neste contexto, a fisioterapia exerce uma função crucial, especialmente no que se refere às lesões do Ligamento Cruzado Anterior (LCA).

O ligamento cruzado anterior (LCA) desempenha um papel crucial ao impedir que a tíbia se mova para frente em relação ao fêmur durante os exercícios de cadeia aberta. Este estudo teve como finalidade comparar os impactos dos exercícios em cadeia aberta e fechada no período de recuperação após a cirurgia de reconstrução do LCA. Palavras – chaves: Ligamento cruzado anterior (LCA), Pós-operatório, reabilitação.
民現：在後佔領時代思考城市民主
Authors: Pang Lai Kwan 
Published: December 2024

雨傘運動日漸遠離，曾經在佔領現場湧現政治希望、熱情和等待，似乎已成過去，逐漸被我們遺忘。相反，事後的失敗情緒、當下反送中運動反覆出現的瓶頸，困囿了我們對未來的想像。

或許，這正是閱讀《民現》的最好時機。在佔領結束、雨傘運動看似失敗的「其後」，《民現》讓我們另覓思考城市和民主的路徑。

民現，即「民眾現身」。向來隱沒於城市、營營役役的民眾，在七十九日的雨傘佔領中現身──他們平靜，卻為城市帶來極大不便；他們以行動帶出政治訴求，同時產生了大量文化產品、藝術品和紀錄片。《民現》從佔領區內示威者的親身經驗出發，藉由這宗民眾現身事件，探索佔領如何是一種共居實踐。

彭麗君通過細讀漢娜．阿倫特的政治理論，再並置香港的政治困局與實踐，嘗試繞過以國家為本的主權，把我們領向以城市為本的民主。當我們討論香港的前程，往往以香港的核心價值──自由與法治為基點，《民現》嘗試以「城市權」，開闢另類的政治想像：我們能否超越現時的民族國家體制，發展出一套以城市為本的民主？能否既繞過國家，又與國家共存，與之分享、匯集和劃分主權？

傘運所帶來的象徵性力量，可以揭示歷史，也可以打破歷史。

《民現》並非雨傘運動的歷史總結，而是嘗試開啟這座城市和城中民眾的政治潛能。通過了解歷史，擁抱當下，再直面民主和伴隨而來的危機，我們或許能活出一個未知但屬於自己的將來。
膠卷同志：當代中華電影中之男同性戀再現
Authors: Lim Song Hwee 
Published: December 2024

跨國中華電影、全球酷兒電影不能忽視之作
挑戰中華電影和男同性戀的單一想像
提供對當代中華電影中之男同性戀再現的重要分析

自1980年代，中國、台灣和香港電影在全球電影舞台日益顯得重要，邊緣的性別形像亦能在公共領域中現身。作者林松輝在書中檢視這些影片的再現政治，反思當下電影研究領域中同性論述的界限。他深入分析了重要的影片和電影作者，囊括李安《囍宴》、陳凱歌《霸王別姬》、張元《東宮西宮》和王家衛《春光乍洩》，出入蔡明亮的酷兒電影詩學和關錦鵬的同志影片美學，由前現代中國戲曲中的跨性別演出，一直談至後現代離散中的性向／性相。

本書結合批判理論、文化研究和後殖民思想，觀察敏銳，理論精微。不論是一般讀者、文化研究學生，抑或是電影研究學者，若想了解當代中華文化政治、電影再現理論和酷兒文化，必能從書中獲益良多。
卡卡女性主義
Authors: Halberstam J. Jack 
Published: December 2024

為何這麼多女人單身？為何這麼多男人抗拒婚姻？為何這麼多男同性戀者和女同性戀者養育嬰兒？

在《卡卡女性主義》中，傑克（朱迪斯）．哈伯斯坦回答這些問題之餘，還嘗試說明，過去幾十年來哪些文化轉變改寫了性別和性相的政治。這新的圖景色彩繽紛，涵蓋了現象如懷孕男人、老來女同性戀者、海綿寶寶和酷兒家庭。這些活生生的現象與主導流行媒體的異性戀常規敘事如斯不同，我們該如何理解當中的差距呢？哈伯斯坦提出，我們可以擁抱混亂！哈伯斯坦既機智又尖銳，揭示了在繽紛的現象和常規之間，我們可以找到斷裂的空間，以新的形式去思考性、愛和婚姻。

女神卡卡就是這新時代的象徵。哈伯斯坦嫻熟地指出這位世界巨星的象徵意義。結果是甚麼呢？帶來撩人的宣言，帶來二十一世紀性與性別的地圖，帶來使性別和性相流動的女性主義。女神卡卡就是這場新的女性主義的代表人物。

《卡卡女性主義》既是手冊，亦是指南，也是性的說明書。這書認真地檢視異性戀之崩毀，並在廢墟中尋找路標，使我們可以以新的方式去做性、做性別、做卡卡。
蜜糖不壞︰華語80後導演訪談
Authors: 曾 慶宏 
Published: December 2024

影像製造已變成全民的日常玩意，手機拍出銀幕大電影，沒有言大。如果拍電影是這麼簡單的 話，那麼我們更加要問：什麼是好電影？在這個時代，應該拍什麼電影？有別於一般作者，獨 立導演在社會文化中有特別的角色，他們往往在製作電影的過程中強調自身對社會和藝術的強 烈想法，在他們製作電影的同時，往往與固有的主流思想與創作方法保持距離，砥礪有時，抗 衡更為常見。所謂的「獨立精神」不在於分辨一部電影屬於商業還是地下製作，而應該討論導 演到底在創作過程中「獨立於什麼」。在質性研究裡面，我們可以不追求一個完美的定義，我 們重視的是一個現象是如何發生的。

本書作者特別關心新生代的故事。每個作者都有一個創作的進程，但不是每一位都能在走到最 後時莫忘初衷，因此在他們起步時好好作一個紀錄變得尤其重要。什麼人訪問什麼人，作者同 是一位 80 後創作者，他帶著滿腦子對創作與社會的疑問走遍兩岸四地，逐一拜訪 12 位新晉導 演，從對話中互相學習，也一直反省布爾迪厄的文化理論。在 12 篇對談中，讀者將感受到 80 後創作者對電影和社會的想法，他們都是能把自己的想法有效實踐的同代人。他們的初衷，分 分鐘會成為他日某電影大師的回顧。蜜糖不會腐壞，象徵著作者對 12 位同路人的期許。

*本書獲得「文藝復興青年資助計劃」贊助。該計劃由文藝復興基金會主辦，利希慎基金為贊 助及策略夥伴。
再現梅窩：從香港離島農業社區史看鄉郊復育新未來，探索超越城鄉對立的地方營造
Authors: 龍 子維 , 黃 山 , 陳 寧生 , 費 越 
Published: December 2024

收錄十二位梅窩新舊居民、復耕者與保育者之故事與1960年代梅窩村落地圖
詳實鉤沉自1950年代起之梅窩地方史及香港離島農業流變
以人、文、地、景、產
打開超越「繁榮」vs「衰落」框架的梅窩農業社區之書

「好老土」研究團隊結合在地經驗與歷史鉤沉，發掘「旅遊勝地」和「偏遠海島」以外的梅窩面貌──一個在五十至八十年代生機盎然的「農業樞紐」，一個千禧年後因緣際會形成的「離島多元社區」。書中既有稻、菜、果種植如何形塑海島的農業鄉郊文化景觀的細緻描繪，亦有「好老土」在梅窩介入社區網絡、搭建關係人口圈的務實經驗；既有鉅細靡遺的「考古」，亦有高瞻遠矚的「考今」。在發展主義與保育議題並駕齊驅的當下，研究團隊藉梅窩農業的今昔風貌，致力打破「自然」和「人為」的保育觀念壁壘，提出鄉村社區營造的新方向。

當下的梅窩農業不是某種純粹的遺跡，也不是完全嶄新的工程，而是需要被不斷理解、反覆命名，並通過當代人參與而延續的某種可能性。

* 隨書附贈全彩1960年代梅窩村落地圖，一覽「農業樞紐」的水文地理與人文物產
尚未劇終：文學文化短論集
Authors: Wong Chi-hung 
Published: December 2024

以文本識文化　以經典識日常

衣食住行、浮世物戀，如何鉤沉詩意？
為甚麼要說一個好故事？說好故事有「程式」可隨嗎？
「傷春」何為？「悲秋」何為？理解作者的心理狀態如何影響我們評價藝術作品？

「閱讀理解」不僅是一份考卷的分類與名字，而是一種關乎溝通的智性運作──讀者／觀眾動用既有知識與經驗，有策略地了解、推論、驗證文本，並據此建構意義，試圖共情，進而吸收知識。從文學藝術到廣告文案、從流行曲到電玩遊戲、從大螢幕光影到日常對話，我們持續動用閱讀的技能，攻破讓學子叫苦連天、急需各種速成「攻略」的關卡。

從文學生徒到文學研究者，黃自鴻教授以自身識趣揭櫫鍳賞文學藝術。他喜歡《教父》也喜歡《多啦A夢》，讀杜甫也熱愛搖滾樂，學堂之外亦有閒追看最新韓劇與動漫，各類文學文化理論也從不落下，順手拈來的一篇篇散論文章，盡言文學賞析並非難於攀登的空中樓閣，而是實在地存在於生活、流轉於每次閱讀／觀影／對話的人之本能。
PENERAPAN KOMPRES HANGAT DI DAERAH AXILLA PADA ANAK USIA PRASEKOLAH 3-6 TAHUN DENGAN THYPOID YANG MENGALAMI MASALAH HIPERTERMI DI RUANG MELATI RUMAH SAKIT TK.II DUSTIRA CIMAHI TANGGAL 01-03 MEI 2024
Authors: Sandi  , Octaviani Oky 
Published: December 2024

Thypoid merupakan penyakit infeksi yang disebabkan oleh Salmonella Thypi dan bisa ditularkan melalui berbagai cara yaitu Food, Fingers, Flies, Feses, dan Vomitus. Thypoid merupakan masalah kesehatan bagi masyarakat dunia, angka kejadian Thypoid di Indonesia yaitu 70% pada anak usia prasekolah. Hipertermia adalah suatu kondisi dimana individu mengalami peningkatan suhu tubuh >37,5℃. Terapi kompres hangat di axsilla merupakan salah satu tindakan untuk menurunkan demam. Kompres hangat dilakukan 3 hari selama 15 menit. Hasil studi kasus penerapan kompres hangat di axsilla menunjukkan bahwa suhu tubuh membaik, suhu kulit membaik dengan rata-rata penurunan demam 1℃. Penerapan kompres hangat di axsilla yang dilakukan menunjukan adanya pencapaian target indikator yang telah ditetapkan dan penurunan suhu tubuh. Dapat disimpulkan bahwa penerapan kompres hangat di axsilla efektif untuk menurunkan demam akibat Thypoid pada anak usia prasekolah. Dengan demikian penulis memberikan saran bagi masyarakat dapat memahami penerapan kompres hangat di axsilla saat anak mengalami demam.
Pengembangan Media Kotak Pintar Menggunakan Bahan Bekas
Authors: Elma Sabrina Putri  , Muhammad Guntur  , Pertiwi Kamariah Hasis  
Published: December 2024

This study aims to determine the needs analysis, validity, and practicality of the media, and to determine the effectiveness of the learning media developed. This type of research is the mixed method with the ADDIE development model which consists of five stages, namely: Analysis, Design, Development, Implementation and Evaluation. The subjects of this study were 8 students of Group B1 at TK Negeri Pembina Telluwanua Palopo City. The instruments used was a questionnaire of media expert validation, materials, and educator practicality. The data analysis technique used was descriptive quantitative and quantitative analysis.The result of the researcher’s development in the form of Smart Box learning media made from used materials. The results of the needs analysis experienced by students include : a lack of attention of students during learning, and the media used is only a blackboard in the early literacy process in recognizing letters. The results of media expert validation obtained an average of 84,44% with the category “Very Valid”, the results of the material expert validation recapitulation obtained an average of 84% with the category “Very Valid”, and the results of the practicality test by educatiors obtained an average of 100% with the category “Very Practical”. The result of the Smart Box effectiveness test are seen from the development of children’s abilities through daily assesments on the Independent Curriculum.Based on these result, it can be conceled that the Smart Box media using used materials is effective in the learning proses.
Exploration of key mechanisms underlying the therapeutic effects of AMD3100 on attenuating lipopolysaccharide-induced acute lung injury in mice
Authors: Lv Zhou , Zhang Bohan , Zhang Hui , Mao Yanfei , Yu Qihong , Dong Wenwen 
Published: December 2024

Context
AMD3100, a CXCR4 antagonist, has beneficial effects immaculate in the treatment of acute lung injury (ALI).

Objective
ALI is a severe inflammatory condition associated with poor prognosis and limited treatment options. AMD3100, has therapeutic effects that reduce ALI. Our study explored the regulatory mechanisms of AMD3100 in alleviating the injury of lipopolysaccharide (LPS)-induced ALI in mice.

Materials and Methods
Male ICR mice were randomly divided into control, LPS-treated, AMD3100-treated, and LPS + AMD3100-treatment groups. The histological changes of lung tissues from different groups were evaluated using hematoxylin and eosin staining. Lung injury was measured by ELISA and lung wet/dry ratio. Moreover, lung tissues from the four groups were subjected to transcriptome sequencing followed by differential expression, functional enrichment, protein-protein interaction (PPI) networks, and transcription factor analyses. The validation of mRNAs and protein levels were conducted with qRT-PCR and ELISA.

Results
Hematoxylin and eosin staining combined with the concentration of IL-1 and IL1-β and lung wet/dry ratios revealed that AMD3100 reduced the level of LPS-induced lung injury. Analysis of the transcriptome sequencing data identified 294 differentially expressed genes in the LPS-induced ALI mouse model. Based on the PPI network and module analysis, hub targets of AMD3100, such as Cxcl10 and Cxcl9, were identified in module 1, and hub targets, such as Cxcl12 and Cxcl1, were identified in module 2. Cxcl10 and Cxcl9 are involved in the Toll-like receptor signaling pathway, and Cxcl12 and Cxcl1 arae enriched in the nuclear factor-kappa B signaling pathway. Cxcl19, Cxcl10, and Cxcl1 are targeted by transcription factors like NF-κB. The validation of mRNAs and protein levels conducted by PCR and ELISA supported our transcriptome data.

Conclusions
Our findings indicate that AMD3100 may exhibit a therapeutic effect on LPS-induced ALI in mice by modulating multiple chemokines to inhibit the Toll-like receptor/nuclear factor-kappa B signaling pathway.
Bioinspired Flexible, Dual‐Modulation Synaptic Transistors toward Artificial Visual Memory Systems
Authors: Sun Fuqin , Lu Qifeng , Liu Lin , Li Lianhui , Wang Yingyi , Hao Mingming , Cao Zhiguang , Wang Zihao , Wang Shuqi , Li Tie , Zhang Ting 
Published: November 2019

AbstractA prominent challenge for artificial synaptic devices toward artificial perception systems is hardware redundancy, which demands neuromorphic devices that integrate both sensing and processing functions. Inspired by the biological visual and nervous systems, a novel flexible, dual‐modulation synaptic field‐effect transistor (SFET) is demonstrated in this work. The flexible SFET is constructed with zinc oxide nanowires and sodium alginate, which acts as the semiconductor layer and the gate dielectric, respectively. An excitatory postsynaptic current in this artificial synapse can be triggered by both electrical and ultraviolet stimuli as presynaptic spikes as a result of the electric double layer effect and the photoelectric effect. More importantly, through the co‐modulation of light and electric stimuli, the memory level of the artificial synapses can be tuned based on the transformation between short‐term plasticity and long‐term plasticity initiated by the gate voltage. Different voltages can modulate the memory retention levels of the optical inputs similar to the function of the optic nerve system. The underlying mechanisms for the SFET are investigated using Fourier transform infrared spectroscopy, photoluminescence, and X‐ray photoelectron spectroscopy. Overall, the devices provide a novel idea to mimic visual memory, showing a promising strategy for future electronic eyes.
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange
Authors: Wan Shunzhou , Tresadern Gary , Pérez‐Benito Laura , van Vlijmen Herman , Coveney Peter V. 
Published: November 2019

AbstractA systematic and statistically robust protocol is applied for the evaluation of free energy calculations with and without replica‐exchange. The protocol is based on ensemble averaging to generate accurate assessments of the uncertainties in the predictions. Comparison is made between FEP+ and TIES—free energy perturbation and thermodynamic integration with enhanced sampling—the latter with and without the so‐called “enhanced sampling” based on replica‐exchange protocols. Standard TIES performs best for a reference set of targets and compounds; no benefits accrue from replica‐exchange methods. Evaluation of FEP+ and TIES with REST—replica‐exchange with solute tempering—reveals a systematic and significant underestimation of free energy differences in FEP+, which becomes increasingly large for long duration simulations, is confirmed by extensive analysis of previous publications, and raises a number of questions pertaining to the accuracy of the predictions with the REST technique not hitherto discussed.
A Spectroscopic Study of the Insulator–Metal Transition in Liquid Hydrogen and Deuterium
Authors: Jiang Shuqing , Holtgrewe Nicholas , Geballe Zachary M. , Lobanov Sergey S. , Mahmood Mohammad F. , McWilliams R. Stewart , Goncharov Alexander F. 
Published: November 2019

AbstractThe insulator‐to‐metal transition in dense fluid hydrogen is an essential phenomenon in the study of gas giant planetary interiors and the physical and chemical behavior of highly compressed condensed matter. Using direct fast laser spectroscopy techniques to probe hydrogen and deuterium precompressed in a diamond anvil cell and laser heated on microsecond timescales, an onset of metal‐like reflectance is observed in the visible spectral range at P >150 GPa and T ≥ 3000 K. The reflectance increases rapidly with decreasing photon energy indicating free‐electron metallic behavior with a plasma edge in the visible spectral range at high temperatures. The reflectance spectra also suggest much longer electronic collision time (≥1 fs) than previously inferred, implying that metallic hydrogen at the conditions studied is not in the regime of saturated conductivity (Mott–Ioffe–Regel limit). The results confirm the existence of a semiconducting intermediate fluid hydrogen state en route to metallization.
Graphitic‐Shell Encapsulation of Metal Electrocatalysts for Oxygen Evolution, Oxygen Reduction, and Hydrogen Evolution in Alkaline Solution
Authors: Khani Hadi , Grundish Nicholas S. , Wipf David O. , Goodenough John B. 
Published: November 2019

AbstractDeveloping highly efficient, cost effective, and environmentally friendly electrocatalysts for the oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) is of interest for sustainable and clean energy technologies, including metal–air batteries and fuel cells. In this work, the screening of electrocatalytic activities of a series of single metallic iron, cobalt, and nickel nanoparticles and their binary and ternary alloys encapsulated in a graphitic carbon shell toward the OER, ORR, and HER in alkaline media is reported. Synthesis of these compounds proceeds by a two‐step sol–gel and carbothermal reduction procedure. Various ex situ characterizations show that with harsh electrochemical activation, the graphitic shell undergoes an electrochemical exfoliation. The modified electronic properties of the remaining graphene layers prevent their exfoliation, protect the bulk of the metallic cores, and participate in the electrocatalysis. The amount of near‐surface, higher‐oxidation‐state metals in the as‐prepared samples increases with electrochemical cycling, indicating that some metallic nanoparticles are not adequately encased within the graphite shell. Such surface oxide species provide secondary active sites for the electrocatalytic activities. The Ni–Fe binary system gives the most promising results for the OER, and the Co–Fe binary system shows the most promise for the ORR and HER.