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Design of bio-oil additives via molecular signature descriptors using a multi-stage computer-aided molecular

《化学科学与工程前沿（英文）》 2022年第16卷第2期页码 168-182 doi: 10.1007/s11705-021-2056-8

摘要： Direct application of bio-oil from fast pyrolysis as a fuel has remained a challenge due to its undesirable attributes such as low heating value, high viscosity, high corrosiveness and storage instability. Solvent addition is a simple method for circumventing these disadvantages to allow further processing and storage. In this work, computer-aided molecular design tools were developed to design optimal solvents to upgrade bio-oil whilst having low environmental impact. Firstly, target solvent requirements were translated into measurable physical properties. As different property prediction models consist different levels of structural information, molecular signature descriptor was used as a common platform to formulate the design problem. Because of the differences in the required structural information of different property prediction models, signatures of different heights were needed in formulating the design problem. Due to the combinatorial nature of higher-order signatures, the complexity of a computer-aided molecular design problem increases with the height of signatures. Thus, a multi-stage framework was developed by developing consistency rules that restrict the number of higher-order signatures. Finally, phase stability analysis was conducted to evaluate the stability of the solvent-oil blend. As a result, optimal solvents that improve the solvent-oil blend properties while displaying low environmental impact were identified.

关键词： computer-aided molecular design bio-oil additives molecular signature descriptor

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An invariant descriptor for conjugate forced convection-conduction cooling of 3D protruding heaters in

Thiago ANTONINI ALVES,Paulo H. D. SANTOS,Murilo A. BARBUR

《机械工程前沿（英文）》 2015年第10卷第3期页码 263-276 doi: 10.1007/s11465-015-0345-y

摘要：

In this research, the temperatures of three-dimensional (3D) protruding heaters mounted on a conductive substrate in a horizontal rectangular channel with laminar airflow are related to the independent power dissipation in each heater by using a matrix G⁺ with invariant coefficients, which are dimensionless. These coefficients are defined in this study as the conjugate influence coefficients (g⁺) caused by the forced convection-conduction nature of the heaters’ cooling process. The temperature increase of each heater in the channel is quantified to clearly identify the contributions attributed to the self-heating and power dissipation in the other heaters (both upstream and downstream). The conjugate coefficients are invariant with the heat generation rate in the array of heaters when assuming a defined geometry, invariable fluid and flow rate, and constant substrate and heater conductivities. The results are numerically obtained by considering three 3D protruding heaters on a two-dimensional (2D) array by ANSYS/Fluent^TM 15.0 software. The conservation equations are solved by a coupled procedure within a single calculation domain comprising of solid and fluid regions and by considering a steady state laminar airflow with constant properties. Some examples are shown, indicating the effects of substrate thermal conductivity and Reynolds number on conjugate influence coefficients.

关键词： channel flow conjugate forced convection-conduction cooling conjugate influence coefficients discrete heating invariant descriptor thermal management

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NTRU格上基于身份签名的高效方案

Jia XIE,Yu-pu HU,Jun-tao GAO,Wen GAO

《信息与电子工程前沿（英文）》 2016年第17卷第2期页码 135-142 doi: 10.1631/FITEE.1500197

摘要：

Identity-based signature has become an important technique for lightweight authentication as soon as it was proposed in 1984. Thereafter, identity-based signature schemes based on the integer factorization problem and discrete logarithm problem were proposed one after another. Nevertheless, the rapid development of quantum computers makes them insecure. Recently,many efforts have been made to construct identity-based signatures over lattice assumptions against attacks in the quantum era.However, their efficiency is not very satisfactory. In this study, an efficient identity-based signature scheme is presented over the number theory research unit (NTRU) lattice assumption. The new scheme is more efficient than other lattice- and identity-based signature schemes. The new scheme proves to be unforgeable against the adaptively chosen message attack in the random oracle model under the hardness of the γ-shortest vector problem on the NTRU lattice.

关键词： Identity Signature Lattice Number theory research unit (NTRU)

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面向网络编码的无证书多重签名方法 Research Article

俞惠芳,亓哲伟

《信息与电子工程前沿（英文）》 2022年第23卷第9期页码 1369-1377 doi: 10.1631/FITEE.2200271

摘要：比起具有转储功能的传统路由技术，网络编码能节省网络资源且速度快。但在实际应用场景中，网络编码容易受到污染攻击和伪造攻击。本文针对这些问题提出面向网络编码的无证书广播多重签名（NC-CLBMS）方法，每个源节点用户生成对消息向量的多重签名，中间节点将接收到的数据线性组合。NC-CLBMS是一种多源的多重签名方法，具有抗污染和防止伪造攻击的功能；此外，它还具有固定的签名长度和较高的计算效率。本文设计的NC-CLBMS在无人机通信网络、5G无线网络、无线传感器网络、移动无线网络和车联网等方面具有广泛应用前景。

关键词：网络编码；无证书多重签名；线性组合；同态哈希函数

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Special issue on “Molecular Sensors and Molecular Logic Gates”

Luling Wu , Tony D. James

《化学科学与工程前沿（英文）》 2022年第16卷第1期页码 1-3 doi: 10.1007/s11705-021-2134-y

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Progress on molecular biomarkers and classification of malignant gliomas

null

《医学前沿（英文）》 2013年第7卷第2期页码 150-156 doi: 10.1007/s11684-013-0267-1

摘要：

Gliomas are the most common primary intracranial tumors in adults. Anaplastic gliomas (WHO grade III) and glioblastomas (WHO grade IV) represent the major groups of malignant gliomas in the brain. Several diagnostic, predictive, and prognostic biomarkers for malignant gliomas have been reported over the last few decades, and these markers have made great contributions to the accuracy of diagnosis, therapeutic decision making, and prognosis of patients. However, heterogeneity in patient outcomes may still be observed, which highlights the insufficiency of a classification system based purely on histopathology. Great efforts have been made to incorporate new information about the molecular landscape of gliomas into novel classifications that may potentially guide treatment. In this review, we summarize three distinctive biomarkers, three most commonly altered pathways, and three classifications based on microarray data in malignant gliomas.

关键词： malignant glioma molecular biomarker IDH1 MGMT molecular classification

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Molecular classification and molecular targeted therapy of cancer

null

《医学前沿（英文）》 2013年第7卷第2期页码 147-149 doi: 10.1007/s11684-013-0274-2

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分子电子学的发展 Review

Paven Thomas Mathew, 房丰洲

《工程（英文）》 2018年第4卷第6期页码 760-771 doi: 10.1016/j.eng.2018.11.001

摘要：

分子电子学（moletronics）是用分子作为单元对分子电子学器件进行装配。这是一个包含物理、化学、材料科学及工程等学科的多学科交叉领域。分子电子学致力于使硅元件尺寸进一步减小。科学家已经在等效分子器件方面进行了诸多探索性研究。分子电子学在电子以及光子应用中逐渐产生影响，如导电聚合物、光色材料、有机超导体、电致变色材料等。为了满足减小硅片尺寸的需求，研究人员有必要将这种新型技术引入到分子层面。虽然分子层面仪器的实验验证和建模分析是一项艰巨的任务，但分子电子学领域依然出现了突破性进展。本文将对不同分子器件和潜在的适用于不同器件的分子应用结合起来进行讨论，如分子晶体管、分子二极管、分子电容、分子导线和分子绝缘体等。本文简要讨论未来的发展趋势以及介绍各种基于石墨烯已取得一定研究成果的分子仪器。

关键词：分子电子学分子晶体管分子二极管分子电容器分子导线石墨烯

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Molecular size characterization of heavy oil fractions in vacuum and solution by molecular dynamic simulation

Wenpo REN, Honggang CHEN, Chaohe YANG, Honghong SHAN,

《化学科学与工程前沿（英文）》 2010年第4卷第3期页码 250-256 doi: 10.1007/s11705-009-0281-7

摘要： Two kinds of heavy oils were fractionated into eight fractions by Liquid-Solid Adsorption Chromatography, respectively, and samples were collected to measure properties. According to the elemental analysis, molecular weight and H-NMR data, average molecular structures of polycyclic aromatic and heavy resin were constructed with improved Brown-Ladner (B-L) method and several corrections. And then, the most stable conformations of polycyclic aromatic and heavy resin in vacuum and toluene solution were obtained by molecular dynamic simulation, and the molecular size was gotten via the radius of gyration analysis. The results showed that the radius of gyration of polycyclic aromatic and heavy resin was 0.55–0.70 nm in vacuum and 0.60–0.90 nm in toluene solution. With molecular weight increasing, the molecular size in vacuum and toluene solution also increased. Due to the swelling behavior of solvent, the alkyl side chains of heavy oil molecule in solution were more stretched. Thus, the molecular size in toluene solution was larger than that in vacuum.

关键词： dynamic simulation molecular dynamic behavior molecule Adsorption Chromatography

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Machine learning modeling identifies hypertrophic cardiomyopathy subtypes with genetic signature

《医学前沿（英文）》 2023年第17卷第4期页码 768-780 doi: 10.1007/s11684-023-0982-1

摘要： Previous studies have revealed that patients with hypertrophic cardiomyopathy (HCM) exhibit differences in symptom severity and prognosis, indicating potential HCM subtypes among these patients. Here, 793 patients with HCM were recruited at an average follow-up of 32.78 ± 27.58 months to identify potential HCM subtypes by performing consensus clustering on the basis of their echocardiography features. Furthermore, we proposed a systematic method for illustrating the relationship between the phenotype and genotype of each HCM subtype by using machine learning modeling and interactome network detection techniques based on whole-exome sequencing data. Another independent cohort that consisted of 414 patients with HCM was recruited to replicate the findings. Consequently, two subtypes characterized by different clinical outcomes were identified in HCM. Patients with subtype 2 presented asymmetric septal hypertrophy associated with a stable course, while those with subtype 1 displayed left ventricular systolic dysfunction and aggressive progression. Machine learning modeling based on personal whole-exome data identified 46 genes with mutation burden that could accurately predict subtype propensities. Furthermore, the patients in another cohort predicted as subtype 1 by the 46-gene model presented increased left ventricular end-diastolic diameter and reduced left ventricular ejection fraction. By employing echocardiography and genetic screening for the 46 genes, HCM can be classified into two subtypes with distinct clinical outcomes.

关键词： machine learning methods hypertrophic cardiomyopathy genetic risk

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格上高效的身份基签名

陈江山1,2,胡予濮1,梁红梅2,高雯3

《信息与电子工程前沿（英文）》 2021年第22卷第2期页码 141-286 doi: 10.1631/FITEE.1900318

摘要：随着电子信息技术的飞速发展，数字签名已成为人们生活中不可或缺的一部分。由于证书管理的局限性，传统的公钥证书密码系统无法满足现有需求。基于身份的密码系统避免了证书管理问题。量子计算机的发展给传统密码学带来严峻挑战。后量子密码学研究势在必行。目前，几乎所有后量子基于身份的签名方案都是利用高斯采样技术或陷门技术构建的。但是，这两种技术对计算效率有很大影响。为克服该问题，采用Lyubashevsky签名方案构造了格上基于身份的签名方案。基于格上的最短向量问题，该方案既不使用高斯采样技术也不使用陷门技术。在随机谕言机模型中，可以证明该方案对适应性选择的消息和身份攻击是不可伪造的。其安全性级别是强不可伪造的，比其他方案存在性不可伪造的安全性更高。与其他有效方案相比，所提方案在计算复杂度和安全性方面具有优势。

关键词：身份基签名；格；强不可伪造性；随机谕言机模型

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Effect of / molecular structures on pyrolysis performance and heat sink of decalin isomers

《化学科学与工程前沿（英文）》 2023年第18卷第1期 doi: 10.1007/s11705-023-2375-z

摘要： Decalin is considered as an important compound of high-energy-density endothermic fuel, which is an ideal on-board coolant for thermal management of advanced aircraft. However, decalin contains two isomers with a tunable composition, and their effects on the pyrolysis performance, such as the heat sink and coking tendency have not been demonstrated. Herein, we investigated the pyrolysis of decalin isomers, i.e., cis-decalin, trans-decalin and their mixtures (denoted as mix-decalin), in order to clarify the effects of the cis-/trans-structures on the pyrolysis performance of decalin fuels. The pyrolysis results confirmed that conversion of the tested fuels (600–725 °C, 4 MPa) decreased in the order cis-decalin > mix-decalin > trans-decalin. Detailed analyses of the pyrolysis products were used to compare the product distributions from cis-decalin, mix-decalin and trans-decalin, and the yields of some typical components (such as cyclohexene, 1-methylcyclohexene, benzene and toluene) showed significant differences, which could be ascribed to deeper cracking of cis-decalin. Additionally, the heat sinks and coking tendencies of the decalins decreased in the order cis-decalin > mix-decalin > trans-decalin. This work demonstrates the relationship between the cis/trans structures and the pyrolysis performance of decalin, which provides a better understanding of the structure-activity relationships of endothermic hydrocarbon fuels.

关键词： endothermic fuel decalin pyrolysis heat sink molecular structure

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Carcinogens that induce the A:T>T:A nucleotide substitutions in the genome

null

《医学前沿（英文）》 2018年第12卷第2期页码 236-238 doi: 10.1007/s11684-017-0611-y

摘要：

Recently, Ng . reported that the A:T>T:A substitutions, proposed to be a signature of aristolochic acid (AA) exposure, were detected in 76/98 (78%) of patients with hepatocellular carcinoma (HCC) from the Taiwan Province of China, and 47% to 1.7% of HCCs from the Chinese mainland and other countries harbored the nucleotide changes. However, other carcinogens, e.g., tobacco carcinogens 4-aminobiphenyl and 1,3-butadiene, air toxic vinyl chloride and its reactive metabolites chloroethylene oxide, melphalan and chlorambucil, also cause this signature in the genome. Since tobacco smoke is a worldwide public health threat and vinyl chloride distributes globally and is an air pollutant in Taiwan Province, the estimation of the patients’ exposure history is the key to determine the “culprit” of the A:T>T:A mutations. Apparently, without estimation of the patients’ exposure history, the conclusion of Ng is unpersuasive and misleading.

关键词： genomic signature carcinogen aristolochic acid tobacco smoke vinyl chloride hepatocellular carcinoma

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Enhanced separation of tetrafluoropropanol from water via carbon nanotubes membranes: insights from molecular

《环境科学与工程前沿（英文）》 2023年第17卷第11期 doi: 10.1007/s11783-023-1740-y

摘要：

● MD simulations unveil the transport mechanism for TFP-water mixture through CNTs.

关键词： Fluorinated alcohol Carbon nanotube Molecular simulation Fluorine modified

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Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

《化学科学与工程前沿（英文）》 2013年第7卷第4期页码 456-463 doi: 10.1007/s11705-013-1357-y

摘要： Hydrophobic charge induction chromatography (HCIC) is a mixed-mode chromatography which is advantageous for high adsorption capacity and facile elution. The effect of the ligand chain length on protein behavior in HCIC was studied. A coarse-grain adsorbent pore model established in an earlier work was modified to construct adsorbents with different chain lengths, including one with shorter ligands (CL2) and one with longer ligands (CL4). The adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular dynamics simulations. The ligand chain length has a significant effect on both the probability and the irreversibility of the adsorption/desorption. Longer ligands reduced the energy barrier of adsorption, leading to stronger and more irreversible adsorption, as well as a little more unfolding of the protein. The simulation results elucidated the effect of the ligand chain length, which is beneficial for the rational design of adsorbents and parameter optimization for high-performance HCIC.

关键词： adsorption desorption irreversibility protein conformational transition molecular dynamics simulation