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npj Computational Materials 2023年第1期9卷 639-648页

作者： andrij vasylenko Dmytro Antypov Vladimir V.Gusev Michael W.Gaultois Matthew S.Dyer Matthew J.Rosseinsky Department of Chemistry University of LiverpoolCrown StreetLiverpool L697ZDUnited Kingdom Department of Computer Science University of LiverpoolAshton StreetLiverpool L693BXUnited Kingdom

The unique nature of constituent chemical elements gives rise to fundamental differences in *** materials based on their phase fields,defined as sets of constituent elements,before specific differences emerge due to composition and structure can reduce combinatorial complexity and accelerate screening,exploiting the distinction from composition-level *** and evaluation of novelty of materials classes align with the experimental challenge of identifying new areas of *** address this,we present PhaseSelect,an end-to-end machine learning model that combines representation,classification,regression and novelty ranking of phase *** leverages elemental characteristics derived from computational and experimental materials data and employs attention mechanisms to reflect the individual element contributions when evaluating functional performance of phase *** demonstrate this approach for high-temperature superconductivity,high-temperature magnetism,and targeted bandgap energy applications,showcasing its versatility and potential for accelerating materials exploration.

关键词： materials phase elements

A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning

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npj Computational Materials 2023年第1期9卷 2265-2278页

作者： Cameron J.Hargreaves Michael W.Gaultois Luke M.Daniels Emma J.Watts Vitaliy A.Kurlin Michael Moran Yun Dang Rhun Morris Alexandra Morscher Kate Thompson Matthew A.Wright Beluvalli-Eshwarappa Prasad Frédéric Blanc Chris M.Collins Catriona A.Crawford Benjamin B.Duff Jae Evans Jacinthe Gamon Guopeng Han Bernhard T.Leube Hongjun Niu Arnaud J.Perez Aris Robinson Oliver Rogan Paul M.Sharp Elvis Shoko Manel Sonni William J.Thomas andrij vasylenko Lu Wang Matthew J.Rosseinsky Matthew S.Dyer Department of Chemistry University of LiverpoolLiverpool L697ZDUK Leverhulme Research Centre for Functional Materials Design Materials Innovation FactoryUniversity of LiverpoolLiverpool L73NYUK Department of Computer Science University of LiverpoolLiverpool L693BXUK Stephenson Institute for Renewable Energy University of LiverpoolLiverpool L697ZFUK

The application of machine learning models to predict material properties is determined by the availability of high-quality *** present an expert-curated dataset of lithium ion conductors and associated lithium ion conductivities measured by *** *** dataset has 820 entries collected from 214 sources;entries contain a chemical composition,an expert-assigned structural label,and ionic conductivity at a specific temperature(from 5 to 873°C).There are 403 unique chemical compositions with an associated ionic conductivity near room temperature(15–35°C).The materials contained in this dataset are placed in the context of compounds reported in the Inorganic Crystal Structure Database with unsupervised machine learning and the Element Movers *** dataset is used to train a CrabNet-based classifier to estimate whether a chemical composition has high or low ionic *** classifier is a practical tool to aid experimentalists in prioritizing candidates for further investigation as lithium ion conductors.

关键词： spectroscopy lithium classifier

Intelligent nanogels with self-adaptive responsiveness for improved tumor drug delivery and augmented chemotherapy

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Bioactive Materials 2021年第10期6卷 3473-3484页

作者： Xin Li Helin Li Changchang Zhang andrij Pich Lingxi Xing Xiangyang Shi Department of Gynecology and Obstetrics XinHua Hospital Affiliated to Shanghai JiaoTong University School of MedicineShanghai200092China DWI-Leibniz-Institute for Interactive Materials e.V. 52056AachenGermany College of Chemistry Chemical Engineering and BiotechnologyDonghua UniversityShanghai201620China Institute for Technical and Macromolecular Chemistry RWTH Aachen University52074AachenGermany CQM-Centro de Química da Madeira Universidade da MadeiraCampus da Penteada9000-390FunchalPortugal Aachen Maastricht Institute for Biobased Materials Maastricht University6167RD GeleenNetherlands

For cancer nanomedicine,the main goal is to deliver therapeutic agents effectively to solid ***,we report the unique design of self-adaptive ultrafast charge-reversible chitosan-polypyrrole nanogels(CH-PPy NGs)for enhanced tumor delivery and augmented *** was first grafted with PPy to form CH-PPy polymers that were used to form CH-PPy NGs through glutaraldehyde cross-linking via a miniemulsion *** CH-PPy NGs could be finely treated with an alkaline solution to generate ultrafast charge-reversible CH-PPy-OH-4 NGs(R-NGs)with a negative charge at a physiological pH and a positive charge at a slightly acidic *** R-NGs display good cytocompatibility,excellent protein resistance,and high doxorubicin(DOX)loading ***,the prepared R-NGs/DOX have prolonged blood circulation time,enhanced tumor accumulation,penetration and tumor cell uptake due to their self-adaptive charge switching to be positively charged,and responsive drug delivery for augmented chemotherapy of ovarian carcinoma in ***,the tumor accumulation of R-NGs/DOX(around 4.7%)is much higher than the average tumor accumulation of other nanocarriers(less than 1%)reported *** developed self-adaptive PPy-grafted CH NGs represent one of the advanced designs of nanomedicine that could be used for augmented antitumor therapy with low side effects.

关键词： Ultrafast charge conversion Nanogels Active transportation Deep tumor penetration Enhanced antitumor activity

Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model

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Communications in Computational Physics 2013年第1期13卷 129-149页

作者： Wei Song Yuchun Lin andrij Baumketner Shaozhong Deng Wei Cai Donald JJacobs Departments of Bioinformatics and Genomics University of North Carolina at CharlotteCharlotteNC 28262USA Departments of Physics and Optical Science University of North Carolina at CharlotteCharlotteNC 28262USA Departments of Mathematics and Statistics University of North Carolina at CharlotteCharlotteNC 28262USA On leave from Institute for Condensed Matter Physics 1 Svientsitsky Str.Lviv 79011Ukraine

We recently developed the Image-Charge Solvation Model(ICSM),which is an explicit/implicit hybrid model to accurately account for long-range electrostatic forces in molecular dynamics simulations[Lin et al.,***.,131,154103,2009].The ICSM has a productive spherical volume within the simulation cell for which key physical properties of bulk water are reproduced,such as density,radial distribution function,diffusion constants and dielectric *** the reaction field(RF)is essential,it typically accounts for less than 2% of the total electrostatic force on a water *** observation motivates investigating further the role of the RF within the *** this report we focus on distributions of forces and torques on water molecules as a function of distance from the origin and make extensive tests over a range of model parameters where Coulomb forces are decomposed into direct interactions from waters modeled explicitly and the *** torques due to the RF typically account for 20% of the total torque,revealing why the RF plays an important role in the dielectric properties of simulated ***,it becomes clear that the buffer layer in the ICSM is essential to mitigate artifacts caused by the discontinuous change in dielectric constants at the explicit/implicit interface.

关键词： Image charges reaction field force distribution torque distribution dipole moment

Dendrimer-decorated nanogels:Efficient nanocarriers for biodistribution in vivo and chemotherapy of ovarian carcinoma

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Bioactive Materials 2021年第10期6卷 3244-3253页

作者： Xin Li Zhijun Ouyang Helin Li Chaolei Hu Pabitra Saha Lingxi Xing Xiangyang Shi andrij Pich DWI-Leibniz-Institute for Interactive Materials e.V 52056AachenGermany Institute for Technical and Macromolecular Chemistry RWTH Aachen University52074AachenGermany College of Chemistry Chemical Engineering and BiotechnologyDonghua UniversityShanghai201620China CQM-Centro de Química da Madeira Universidade da MadeiraCampus da Penteada9000-390FunchalPortugal Department of Gynecology and Obstetrics XinHua HospitalSchool of MedicineShanghai Jiao Tong UniversityShanghai200092China Aachen Maastricht Institute for Biobased Materials Maastricht UniversityNL-6167 RDGeleenthe Netherlands

Nanomedicine has revolutionized disease theranostics by the accurate diagnosis and efficient ***,the PAMAM dendrimer decorated PVCL-GMA nanogels(NGs)were developed for favorable biodistribution in vivo and enhanced antitumor efficacy of ovarian *** an ingenious design,the NGs with a unique structure that GMA-rich domains were localized on the surface were synthesized via precipitation *** G2 dendrimer decoration,the overall charge is changed from neutral to positive,and the NGs-G2 display the whole charge nature of positively charged corona and neutral ***,the unique architecture and charge conversion of NGs-G2 have a profound impact on the biodistribution and drug delivery in *** a consequence of this alteration,the NGs-G2 as nanocarriers emerge the highly sought biodistribution of reduced liver accumulation,enhanced tumor uptake,and promoted drug release,resulting in the significantly augmented antitumor efficacy with low side ***,this finding is contrary to some reported work that the nanocarriers with positive charge have preferential liver ***,the NGs-G2 also displayed thermal/pH dual-responsive behaviors,excellent biocompatibility,improved cellular uptake,and stimuli-responsive drug ***,this work demonstrates a novel insight into the strategy for optimizing design,improving biodistribution and enhancing theranostic efficacy of nanocarriers.

关键词： Nanogels Dendrimer Surface charge Thermal/pH dual-responsiveness Drug delivery

Magnetic Resonance Perfusion in Brain Tumors: Comparison of Different Evaluation Approaches in Dual-Echo and Multi-Echo Techniques

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International Journal of Medical Physics, Clinical Engineering and Radiation Oncology 2017年第2期6卷 174-192页

作者： Volker Hietschold andrij Abramyuk Tareq Juratli Kerim Hakan Sitoci-Ficici Michael Laniado Jennifer Linn Radiology University Hospital Carl Gustav Carus Dresden Germany Neuroradiology University Hospital Carl Gustav Carus Dresden Germany Neurosurgery University Hospital Carl Gustav Carus Dresden Germany

Dynamic measurements of T1 shortening (dynamic contrast enhanced—DCE) as well as of T2*shortening (dynamic susceptibility contrast—DSC) as two separate measurement strategies are widely used to quantitatively describe tumor perfusion and vascularity. Dual-echo approaches allow for the simultaneous assessment of both effects. The extension to multi-echo sequences should inhere the advantage of improved signal-to-noise ratios and more precise sampling of the T2*decay. The aim of our study is to investigate, if an extension of the dual-echo approach to the multi-echo approach allows for more stable quantitative determination of pharmacokinetic parameters in brain tumors. This study applies a multi-echo approach to obtain different estimations of a vascular input function and analyzes various combinations of vascular input functions and pharmacokinetic models. Perfusion measurements were performed with 52 consecutive patients with different brain tumors using a 10-echo gradient echo sequence. Our findings show that the extension to multi-echo sequences leads to an 11%-improvement of the Contrast-to-Noise ratio. Compared to other combinations, an application of Extended Tofts model using the T2*-related venous output function or an output function estimated in the tumor tissue enables the most reliable determination of perfusion parameters, reducing the reproducibility range by a factor of 1.2 to 10 for Ktrans and of 1.2 to 5.5 in the case of rBV calculation. Determination of Ktrans within repeated measurements within about 3 days results as most stable, if AIF from tumor pixels is used as vascular input function, meaning that the scatter is reduced by a factor of 1.2 compared to the next best VIF and by a factor of 10 compared to the worst of the tested approaches. In addition, this study shows that signal decomposition into two components with different Larmor frequ

关键词： MRI Brain Tumors Perfusion

Using active echo cancellation to minimize stimulus reverberations during hearing studies conducted with the auditory brain response (ABR) technique

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Journal of Biomedical Science and Engineering 2010年第9期3卷 861-867页

作者： Mark R. Patterson andrij Z. Horodysky Bruce W. Deffenbaugh Richard W. Brill 不详

Because of the physical properties of water as sound conducting medium and the proximity of tank walls, creating an anechoic environment underwater is both technically difficult and expensive to implement. Conducting hearing studies of aquatic animals can therefore be challenging due to stimulus reverberations. To address this issue, we developed MATLAB scripts capable of pre-compensating acoustic stimuli resulting in location-specific echo cancellation. Our procedures are specifically designed for hearing studies conducted with the auditory brain response (ABR) technique. Broadband white noise is used to characterize the system response and the digitized acoustic signal subsequently used to generate an acoustic inverse file capable of cancelling reverberations. Echo cancellation is nearly perfect, although location-specific. The effectiveness of echo cancellation diminishes with distance from test subject and hydrophone (or microphone) used to create the pre-compensated signal. This distance must be minimized and should preferably be less than 5 cm. The spectral composition of the sound signal is not greatly affected, however. We have successfully used the procedure during hearing studies of several fish species, including yello- wfin tuna (set in italics). ABR experiments on the latter were done at sea aboard an oceanographic research vessel, a highly echoic environment.

关键词： Acoustic Aquatic FFT Fish Noise Tank

Flexural Behavior of 3D Printed Concrete Beam with Fiber Reinforcement

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Journal of Construction Research 2020年第2期2卷 30-41页

作者： Ghassan K Al-Chaar andrij Kozych Structural Engineer at CERL United States US Army Construction Engineering Corp United States

3D printing with concrete is a promising new method for rapid,low cost *** flexural strengths for reinforced/unreinforced and 3D printed/cast concrete Warren trusses were tabulated and the failure mechanisms were *** types of reinforcement used were rebar(basalt and steel),and mesh(basalt and aramid).The effect of loading geometry and loading speed was measured for basalt mesh and aramid mesh composite,*** to the expected variation in flexure between samples,it cannot be said whether small differences for various tests are *** stems from a microscopically uneven surface and random inhomogeneities in the bulk of the tested material which act as a microcrack catalyst and *** the tested beams are short specimens the numerical findings of other studies will vary based on the intended *** paper is intended to assess the performance of various reinforcements in a qualitative sense by comparing basalt reinforcement with other *** was found that cast beams tolerated deflection better but had a similar flexure strength compared as the printed *** steel and basalt rebar reinforced beams had the highest flexure strengths where the traditional steel rebar reinforcement outperformed the basalt in flexure by 36%and the basalt outperformed the steel in deflection by 40%.The basalt mesh outperformed the cast and printed unreinforced bars by a small margin but had only 25%of steel rebars’deflection at maximum flexure *** aramid mesh tolerated the biggest deflection out of any sample at 2.26 cm.

关键词： 3D printing Large scale Basalt rebar Aramid mesh Flexure strength Concrete Warren truss

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具有中性降解性能的溶液共纺PLA纤维

国际纺织导报 2018年第11期46卷 13-14页

作者： G.P.Paar K.M.Kossel C.Molano A.Pich R.Fourné T.Gries S.Jockenhvel 段广宇亚琛工业大学皮毛纺织技术研究所生物共混与医用纺织品部(德国) DWI-Leiniz交互材料研究所(德国) Fourné Maschinebau公司(德国) 亚琛工业大学皮毛纺织技术研究所(德国) 亚琛工业大学皮毛纺织技术研究所生物共混与医用纺织品部与AME-Helmholtz生物医学工程研究所(德国)

由多羟基碳酸如聚乳酸(PLA)制备的移植物的降解,可引起宿主周围组织的局部酸中毒,导致严重的临床并发症。德国亚琛工业大学皮毛纺织技术研究所(ITA)开发出一种添加微凝胶的PLA纤维,其降解后pH值呈中性。通过双组分溶液纺丝工艺,可调控... 详细信息

由多羟基碳酸如聚乳酸(PLA)制备的移植物的降解,可引起宿主周围组织的局部酸中毒,导致严重的临床并发症。德国亚琛工业大学皮毛纺织技术研究所(ITA)开发出一种添加微凝胶的PLA纤维,其降解后pH值呈中性。通过双组分溶液纺丝工艺,可调控纤维中微凝胶的空间分布状态,赋予纤维一定的拉伸强度,以适应后续的纺织加工。

关键词：双组分溶液纺丝 PLA纤维 pH中性降解微凝胶