{"title":"Effects of Surface and Grain Boundary on Temperature-Pressure Nano-Phase Diagrams","authors":"Xue Yao, Guojun Liu, X. Lang, Yongfu Zhu, Qing Jiang","doi":"10.2139/ssrn.3891423","DOIUrl":"https://doi.org/10.2139/ssrn.3891423","url":null,"abstract":"Temperature-pressure phase diagrams can provide guidance for materials preparation and application, but nano-phase diagrams are scarce. Coordination environment of atoms located at surface and grain boundary is different to that of interior ones, indicating the non-negligible surface and grain boundary effects on nano-phase transitions. The surface effect has been universally considered in previous theoretical models, but its size-dependence has been ignored, while the grain boundary effect has rarely been explored. Here, the surface and grain boundary effects are modeled using a thermodynamic approach to construct the nano-phase diagrams of carbon and boron nitride. As the size is reduced, the additional pressure induced by these two effects raises, contributing to the transition from thermodynamically stable phases to metastable ones, and the phase boundary shifts to low temperature and low pressure. Our prediction agrees well with available literature results.","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"21 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"121667027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
R. Manrique, A. Ubando, M. David, N. Arboleda, A. R. Villagracia, Jo‐Shu Chang, Wei-hsin Chen, A. Culaba
{"title":"Dewatering of Nannochloropsis Sp Via Forward Osmosis: A Molecular Dynamics Study","authors":"R. Manrique, A. Ubando, M. David, N. Arboleda, A. R. Villagracia, Jo‐Shu Chang, Wei-hsin Chen, A. Culaba","doi":"10.2139/ssrn.3607811","DOIUrl":"https://doi.org/10.2139/ssrn.3607811","url":null,"abstract":"Microalgal biomass is an essential source of renewable energy and the production of high-valued bio-products. Nannochloropsis sp. is a marine microalgae which contains high valued bio-compounds. However, it contains elevated moisture which hinders extraction of important significant bio-compounds. A dewatering process of Nannochloropsis sp via forward osmosis is proposed. The objective of the study is to evaluate the effect of salinity on the lipid membrane of microalgae Nannochloropsis sp by inducing osmotic pressure difference. A microalgae lipid membrane model was developed using molecular dynamics and evaluated through relative structural changes and water dynamics by varying the salinity. The results revealed at elevated salinity, compression occurs to the lipid membrane based on the tail order and area per head groups. The dynamics of water molecules showed that water migration happens as early as 20 ns. Despite membrane compression, a total of 5 water molecules migrated within the 150 ns. This suggests that forward osmosis is a promising alternative for microalgal dewatering.","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130387932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"From Coherent to Semi-Coherent — Evolution of Precipitation Crystallography in an fcc/bcc System","authors":"Fu‐Zhi Dai, Zhipeng Sun, Wen-Zheng Zhang","doi":"10.2139/ssrn.3442018","DOIUrl":"https://doi.org/10.2139/ssrn.3442018","url":null,"abstract":"A comprehensive knowledge about how crystallographic features are developed at the early stage of a phase transformation in an anisotropic misfit system (e.g., bcc/fcc) is limited, which impedes the deep understanding and quantitative modeling of microstructure evolution. In this work, we simulated coherency loss process during the early growth of a Cr precipitate (bcc) in a Cu matrix (fcc) by the combination of Monte Carlo and molecular dynamics. The simulation results reveal the fine details in the evolution of the crystallographic features, including the orientation relationship (OR) between two phases, the precipitate morphology, and interfacial dislocation structure at the early stage of the precipitate growth. Generation of a dominant set of dislocations is the governing event during the evolution process. The selection of the dominant dislocations was rationalized based on the minimization of interfacial energy in the major facet containing a single set of these dislocations. The initial OR developed between the coherent precipitate and the matrix is near the Nishiyama-Wassermann OR, and it changes discretely in response to the early generation of the dominant dislocations, towards the ideal OR corresponding to the O-line condition, near the Kurdjumov-Sachs OR. This tendency reflects the experimental observations in a Cu-Cr system, and provides helpful insight into the evolution of crystallographic features in physical reality.","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129993801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Influence of Particle Size on the Structural and Electrical Properties of Mn 1.1Co 1.5Fe 0.4O 4 Ceramics","authors":"Bing Wang, Aimin Chang, Junhua Wang, Jincheng Yao","doi":"10.2139/ssrn.3610482","DOIUrl":"https://doi.org/10.2139/ssrn.3610482","url":null,"abstract":"Dense Mn<sub>1.1</sub>Co<sub>1.5</sub>Fe<sub>0.4</sub>O<sub>4</sub> ceramics are successfully synthesized by using micron- and nano-sized particles as raw materials in a solid-state reaction method. The results show that the grain sizes of the as-sintered ceramics decreased with the increasing amounts of nano-sized particles. Interestingly, the grain surface presents concave flakes when all nano-sized particles are used. In particular, the resistance of the grain boundaries and the migration of oxygen vacancies increased the resistivity and aging coefficient, respectively. This study indicates that it's a useful approach to modulate the structural and electrical properties by using the different particle sizes of raw materials.","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130699201","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Superior Electronic and Dielectric Properties of Corrugated Electrochemically Reduced Graphene Over Graphene Oxide Papers","authors":"O. Dada, D. Villaroman","doi":"10.1149/2.0151902JES","DOIUrl":"https://doi.org/10.1149/2.0151902JES","url":null,"abstract":"This work establishes that the frequency and temperature-dependent electronic and dielectric properties of electrochemically reduced graphene (ERGO) are higher than graphene oxide (GO) papers by 2 orders of magnitude. There is stronger polarization as a result of increased concentration of reduced clusters and thinning of graphene sheets in ERGO papers, first ever electrochemically reduced paper from GO. In GO, there is a greater dependence on frequency due to a higher percentage of interlayer O–H bonds. Dielectric permittivity increases with decreasing frequency due to stronger polarization and reduced conduction losses. At very high frequencies, greater conduction losses are responsible for lower values of dielectric permittivity of ERGO papers compared to GO papers. The “U” or “W” profile (σ vs T curves) of temperature dependent conductivity was due to thermally activated transport, residence time and ionic scattering of charge carriers. The recovery of conducting and dielectric properties at higher temperatures were due to the transition from graphene–ion–cloud to a graphene–air dielectric multi-nano-capacitor system. The latter had more sp2–carbon cluster concentration and increased electrical percolation supportive of band-like or variable range electron transport. Higher activation energies along ln σT vs T−1/2 plot are associated with delocalization of charge carriers from their potential wells, thermally activated carrier transport and frequency of the electronic field. <br>","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"3 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124071682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hao-Xuan Li, Xiaodong Jian, X. Niu, Yingbang Yao, T. Tao, B. Liang, Shengguo Lu
{"title":"Direct Measurement of Enhanced Electrocaloric Effect in Mn 2+ Doped Lead-Free Ba(ZrTi)O 3 Ceramics","authors":"Hao-Xuan Li, Xiaodong Jian, X. Niu, Yingbang Yao, T. Tao, B. Liang, Shengguo Lu","doi":"10.2139/ssrn.3441990","DOIUrl":"https://doi.org/10.2139/ssrn.3441990","url":null,"abstract":"The manganese doped barium zirconate titanate ceramics (Ba(Zr<sub>x</sub>MnyTi<sub>1-x-y</sub>)O<sub>3</sub>-BZMT) ceramics with x= 0.15, 0.20 and y=0, 0.0025, 0.0050, 0.0075, 0.0100, 0.0250, 0.0500 were prepared using an oxide reaction approach. The adiabatic temperature change was measured directly. Results revealed that by adjusting the nonequivalent Mn<sup>2+</sup> ionic concentration within 0.25% to 0.75%, desired dielectric performances with high permittivities and lower losses were obtained. The polarization was increased with the doping content of Mn<sup>2+</sup> ions. The largest electrocaloric temperature change obtained is 2.35 K for Ba(Zr<sub>0.15</sub>Mn<sub>0.0025</sub>Ti<sub>0.8475</sub>)O<sub>3</sub> ceramics at 62°C, and a broad temperature range of ~ 40°C was accompanied.","PeriodicalId":376919,"journal":{"name":"EnergyRN: Electrochemical Energy Engineering (EnergyRN) (Topic)","volume":"76 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124867530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}