Development of lattice inversion modified embedded atom method and its applications

Xianbao Duan,Bing Zhou,Rong Chen,Huamin Zhou,YanweiWen,Bin Shan 한국물리학회 2014 Current Applied Physics Vol.14 No.12

The modified embedded atom method (MEAM) has been widely used in describing the physical properties of elemental crystals, alloys and compounds with multiple lattice structures. We report here the development of a reliable procedure to reduce the complexity of the MEAM formalism by removing the many-body screening function. In the proposed formulation, the interatomic pair potential is obtained by applying Chen-M€obius lattice inversion up to fifth nearest neighbors, so that the cohesive energy curve can be reproduced faithfully. The newly developed model (Lattice Inversion MEAM, LI-MEAM), which can be viewed as a direct extension of the embedded atom method (EAM), no longer requires the computation of many-body screen functions and has fewer adjustable parameters than MEAM. As an illustration, we optimized the potential parameters of body centered cubic iron (bcc-Fe). The values of the calculated physical properties agree well with experimental results. We further investigated the sizedependent melting behavior of bcc-Fe nanoparticles (NPs) with particle size ranging from 725-atom (~25 Å) to 22899-atom (~80 Å) using replica exchange molecular dynamics (REMD) simulations. Our simulations show advantages of LI-MEAM in modeling of the melting process and quantitatively reveals that the liquid skin melting (LSM) process of bcc-Fe NPs.

Non-isothermal Crystallization Behavior, Rheological and Thermal Conductive Properties of Recycled Polyethylene Terephthalate/Polyethylene Blends

Bin Yang,Dan Wang,Qin-Ting Chen,Jin Chen,Kang Chen,Ji-Bin Miao,Jia-Sheng Qian,Ru Xia,You Shi 한국고분자학회 2020 폴리머 Vol.44 No.3

In this study, we prepared series of recycled polyethylene terephthalate (RPET)/polyethylene (PE) blends using melt extrusion. The effect of RPET content on crystallization behavior and thermal conductive properties of the resultant blends were investigated using differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), etc. RPET was found to exert nucleating effect on the melt crystallization of PE. The Agari model presented fairly reasonable prediction of thermal conductivity as a function of RPET loading. The melt cooling process was predicted with an enthalpy transformation method (ETM), which is a well-established mean of evaluating the instantaneous heat conduction of crystalline polymers/composites, and the obtained curves were consistent with our experimental results. Besides, a four-parameter model (FPM) was adopted coupled with an in-situ temperature measurement in order to further disclose the solidification and crystallization kinetics of PE in the presence of RPET in the blends.

The Effect of Trombe Wall on Indoor Humid Climate in Dalian, China

Bin Chen,Hhuijuan Chen,Shirong Meng,Xin Chen,Peng Sun,Yinghui Ding 한국태양에너지학회 2004 한국태양에너지학회 학술대회논문집 Vol.- No.-

Kinetics of Nitrogen Absorption in Molten AISI 316 Stainless Steel During Immersion Nitrogen Blowing

Chen Jian-Bin,Chen Qi-Zhong,Chen Zhao-Ping,Jiang Zhou-Hua,Huang Zong-Ze,Pan Jia-Qi 대한금속·재료학회 2012 METALS AND MATERIALS International Vol.18 No.1

Nitrogen absorption in molten metal for stainless steel AISI316 has been investigated by immersion nitrogen blowing through an immersed alumina nozzle with an internal diameter of 3 mm. Based on these experimental data, some kinetic parameters of nitrogen absorption, such as reaction order, rate constant and apparent activation energy of nitrogen absorption reaction, have been obtained. Effect of stirring by immersion nitrogen blowing through an immersed alumina nozzle on nitrogen absorption reaction has been observed. Results show the following: (1) Nitrogen absorption reaction is the −1.5th order reaction. The rate constant N is of the order of 10−5wt%2.5·min −1. Nitrogen absorption reaction for AISI 316 has negative apparent activation energy of −92.40 kJ·mol −1. This indicates that the nitrogen absorption reaction has a complex and multistep reaction mechanism. (2) The rate of nitrogen absorption reaction in molten stainless steel is mixture control by the adsorption of monatomic nitrogen on the surface of molten stainless steel and mass transfer in molten metal. (3) A rate equation of nitrogen absorption reaction has been derived based on a mixed control mechanism by both the -1st order nitrogen absorption reaction and mass transfer in molten metal.

建筑考古视角下凤林古城空间特点探究

陈彬彬 ( Chen¸ Bin Bin ),董健菲 ( Dong¸ Jianfei ),韩东洙 ( Han¸ Dong Soo ) 한국중국학회 2021 중국학보 Vol.97 No.-

在中国古代城市史的研究中, 关于古代都城的研究多集中在传统城市文化内核区, 而边缘地区的都城相关研究尚待完善。本次研究是在汉魏时期黑龙江地域的民族和文化背景下, 通过溯源凤林古城的历史信息, 解读都城的内部关系, 总体布局, 并与文化核心区的都城进行比较分析, 从而阐释凤林古城的都城空间特点, 丰富在建筑考古视角下对黑龙江地域古代都城方面的研究, 同时也有助于对东北地区都城历史发展脉络的建构。 In the study of ancient Chinese urban history, the study of ancient capitals mainly focuses on the core area of traditional urban culture, while the study of capitals in marginal areas remains to be improved. Under the national and cultural background of Heilongjiang region in the Han and Wei dynasties, this study traces the historical information of Fenglin ancient city, interprets the interal relationship and overall layout of the capital, and makes a comparative study with the capital in the culture core area, so as to enrich the research on the ancient capital of Heilongjiang region from the perspective of Architecturak Archaeology, and also helps to understand the historical development of the capital in Northeast China The construction of collaterals.

Cloning and Characterization of the HSP70 Gene, and Its Expression in Response to Diapauses and Thermal Stress in the Onion Maggot, Delia antiqua

( Bin Chen ),( Takumi Kayukawa ),( Antonia Monteiro ),( Yukio Ishikawa ) 생화학분자생물학회 2006 BMB Reports Vol.39 No.6

Dioxygen Activation bya Non-Heme Iron(II) Complex: Theoretical Study toward UnderstandingFerric–Superoxo Complexes

Chen, Hui,Cho, Kyung-Bin,Lai, Wenzhen,Nam, Wonwoo,Shaik, Sason American Chemical Society 2012 Journal of chemical theory and computation Vol.8 No.3

<P>We present a systematic study using density functional theory (DFT) and coupled cluster (CCSD(T)) computations with an aim of characterizing a non-heme ferric-superoxo complex [(TMC)Fe(O-2)(2+) (TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) that was proposed to perform allylic C-H activation of cyclohexene (Lee, Y.-M. et al. J. Am. Chem, Soc. 2010, 132, 10668). As such, we investigated a series of iron-O-2 species without and with a sixth ligand bound to the iron ion in different O-2 coordination modes (end-on and side-on) and different spin states. Most of the iron-O-2 complexes were found to be iron(III)-superoxo species, Fe(III)(O-2(-)), with high-spin (S = 5/2) or intermediate-spin (S = 3/2) ferric centers coupled ferromagnetically or antiferromagnetically to the superoxide anion radical. One iron(IV)-peroxo state, Fe(IV)(O-2(2-)), was also examined. The preference for ferromagnetic or antiferromagnetic coupling modes between the superoxo and ferric radicals was found to depend on the FeOO angle, where a side-on tilt favors ferromagnetic coupling whereas the end-on tilt favors antiferromagnetic states. Experimental findings, e.g., the effects of solvent, spin state, and redox potential of non-heme Fe(II) complexes on O-2 activation, were corroborated in this work. Solvent effects were found to disfavor O-2 binding, relative to the unbound ferrous ion and O-2. The potential H-abstraction reactivity of the iron(III)-superoxo species was considered in light of the recently proposed exchange-enhanced reactivity principle (Shaik, S.; Chen, H.; Janardanan, D. Nat. Chem. 2011, 3, 19). It is concluded that localization and/or decoupling of an unpaired electron in the d-block of high-spin Fe(III) center in the S = 2 and 3 ferric-superoxo complexes during H abstractions enhances exchange stabilization and may be the root cause of the observed reactivity of [(TMC)Fe(O-2)](2+).</P>

$$\mathcal{N} $$ = 2 SCFTs: an M5-brane perspective

Chen, Bin,Ó,Colgá,in, Eoin,Wu, Jun-Bao,Yavartanoo, Hossein Springer-Verlag 2010 Journal of high energy physics Vol.2010 No.4

Concrete properties prediction based on database

Bin Chen,Qian Mao,Jingquan Gao,Zhaoyuan Hu 사단법인 한국계산역학회 2015 Computers and Concrete, An International Journal Vol.16 No.3

1078 sets of mixtures in total that include fly ash, slag, and/or silica fume have been collected for prediction on concrete properties. A new database platform (Compos) has been developed, by which the stepwise multiple linear regression (SMLR) and BP artificial neural networks (BP ANNs) programs have been applied respectively to identify correlations between the concrete properties (strength, workability, and durability) and the dosage and/or quality of raw materials’. The results showed obvious nonlinear relations so that forecasting by using nonlinear method has clearly higher accuracy than using linear method. The forecasting accuracy rises along with the increasing of age and the prediction on cubic compressive strength have the best results, because the minimum average relative error (MARE) for 60-day cubic compressive strength was less than 8%. The precision for forecasting of concrete workability takes the second place in which the MARE is less than 15%. Forecasting on concrete durability has the lowest accuracy as its MARE has even reached 30%. These conclusions have been certified in a ready-mixed concrete plant that the synthesized MARE of 7-day/28-day strength and initial slump is less than 8%. The parameters of BP ANNs and its conformation have been discussed as well in this study.

Effect of Different Nanofillers on Non-Isothermal Crystallization Kinetics and Electric Conductivity of Dynamically-Vulcanized PP-EPDM Blends

Bin Yang,Lei Hu,Ru Xia,Fang Chen,Shu-Chun Zhao,Yan-Li Deng,Ming Cao,Jiasheng Qian,Peng Chen 한국고분자학회 2016 Macromolecular Research Vol.24 No.1

In this study, nanofillers composed of hydroxylated carbon nanotubes (h-CNT), carbon nanotubes (CNT) and graphene (GR) were separately added into the dynamically-vulcanized polypropylene (PP)/ethylene-propylenediene monomer (EPDM) blend. Differential scanning calorimetry (DSC), wide-angle X-ray diffraction (WAXD) and electrical resistivity measurements were employed to study the effect of nanofillers on the melt behavior, non-isothermal crystallization behavior and electrical conductivity of the prepared composites. WAXD results showed that h-CNT had a better induction effect of β-PP in the nanocomposites. The sequence of the activity in inducing the formation of β-PP was h-CNT>GR>CNT. However, the total crystallinity of the nanocomposites nearly remained constant. Non-isothermal crystallization kinetic analysis indicated that the presence of nanofillers improved the crystallization rate of the nanocomposites. The consequence of nucleation activity was as follows: CNT>GR>h-CNT. Although EPDM hindered the macromolecular motion of PP, interestingly it could increase the crystallization rate to an extent. Besides, the influence of nanofillers on enhancing the conductive property of the nanocomposites can be ranked as follow: CNT>GR>h-CNT.