Works matching DE "RADIAL distribution function"

Results: 1439

超声振动辅助切削高硅铝合金的微观加工机制.

Published in:

Acta Materiae Compositae Sinica, 2025, v. 42, n. 8, p. 4739, doi. 10.13801/j.cnki.fhclxb.20240927.004

By:

林洁琼;
耿青;
谷岩;
康硕;
王拓

Publication type:

Article

An Atomic Level Investigation of Sodium Ions Regulating Agonist and Antagonist Binding in the Active Site of a Novel Target 5HT2BR Against Drug-Resistant Epilepsy.

Published in:

Cell Biochemistry & Biophysics, 2023, v. 81, n. 2, p. 253, doi. 10.1007/s12013-023-01143-2

By:

Chauhan, Arushi;
Singh, Jitender;
Sangwan, Namrata;
Dhawan, Radhika;
Avti, Pramod K.

Publication type:

Article

Simulation Study of the Microstructure and Defects During the Directional Solidification of GaAs.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2022, v. 74, n. 10, p. 3752, doi. 10.1007/s11837-022-05318-9

By:

Yuan, Yongkai;
Zheng, Quan;
Chen, Qian;
Gao, Tinghong;
Liang, Yongchao;
Xie, Quan;
Tian, Zean;
Liu, Yutao;
Lu, Fei

Publication type:

Article

Radial Distribution Function Analysis and Molecular Simulation of Graphene Nanoplatelets Obtained by Mechanical Ball Milling.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2021, v. 73, n. 8, p. 2471, doi. 10.1007/s11837-020-04499-5

By:

Pagnola, M. R.;
Morales, F.;
Tancredi, P.;
Socolovsky, L. M.

Publication type:

Article

Structural Characteristics of CaO-SiO2-Al2O3-FeO Slag with Various FeO Contents Based on Molecular Dynamics Simulations.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2021, v. 73, n. 6, p. 1637, doi. 10.1007/s11837-020-04511-y

By:

Ma, Shufang;
Li, Kejiang;
Zhang, Jianliang;
Jiang, Chunhe;
Sun, Minmin;
Li, Hongtao;
Wang, Ziming;
Bi, Zhisheng

Publication type:

Article

Equation of State of an AlCoCrCuFeNi High-Entropy Alloy.

Published in:

JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2015, v. 67, n. 10, p. 2310, doi. 10.1007/s11837-015-1564-8

By:

Li, Gong;
Xiao, Daihong;
Yu, Pengfei;
Zhang, Lijun;
Liaw, Peter;
Li, Yanchun;
Liu, Riping

Publication type:

Article

Performance Analysis of Grid-Connected Distributed Generation System Integrating a Hybrid Wind-PV Farm Using UPQC.

Published in:

Complexity, 2022, p. 1, doi. 10.1155/2022/4572145

By:

Lei, Tongfei;
Riaz, Saleem;
Zanib, Noor;
Batool, Munira;
Pan, Feng;
Zhang, Shaoguo

Publication type:

Article

Molecular Dynamics Simulation of the Influence of PEG‐TDI Aging Degradation on Diffusibility and Compatibility of NG and BTTN.

Published in:

Propellants, Explosives, Pyrotechnics, 2021, v. 46, n. 9, p. 1436, doi. 10.1002/prep.202100064

By:

Kong, Lingze;
Dong, Kehai;
Tang, Yanhui;
Lai, Shuaiguang

Publication type:

Article

Dynamic Crosslinking of Polyethylene by Hydrogen Bonding Grafted Motifs: A Molecular Dynamics Simulation Study.

Published in:

Macromolecular Chemistry & Physics, 2023, v. 224, n. 23, p. 1, doi. 10.1002/macp.202300163

By:

Hafezi, Mohammad‐Javad;
Sharif, Farhad

Publication type:

Article

An Insight into Structural and Mechanical Properties of Ideal‐Networked Poly(Ethylene Glycol)–Peptide Hydrogels from Molecular Dynamics Simulations.

Published in:

Macromolecular Chemistry & Physics, 2020, v. 221, n. 3, p. 1, doi. 10.1002/macp.201900326

By:

Rukmani, Shalini J.;
Anstine, Dylan M.;
Munasinghe, Aravinda;
Colina, Coray M.

Publication type:

Article

Molecular dynamics simulation of the microscopic mechanism of argon-based gold nanofluids.

Published in:

Journal of Thermal Analysis & Calorimetry, 2024, v. 149, n. 24, p. 15223, doi. 10.1007/s10973-024-13858-2

By:

Zhang, Liang;
Song, Jiabai;
Lu, Taiyan;
Liu, Hongfa;
Wang, Hairui;
Jing, Yuyan

Publication type:

Article

Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations.

Published in:

Journal of Thermal Analysis & Calorimetry, 2024, v. 149, n. 21, p. 11761, doi. 10.1007/s10973-024-13495-9

By:

Zhang, Ting;
Qin, Weihua;
Meng, Weifeng;
Guo, Zhuiyue;
Geng, Shuang;
Cao, Weiguo;
Lan, Yanhua

Publication type:

Article

Molecular dynamics simulation of water-based nanofluids viscosity.

Published in:

Journal of Thermal Analysis & Calorimetry, 2021, v. 145, n. 6, p. 2983, doi. 10.1007/s10973-020-09873-8

By:

Rudyak, V.;
Krasnolutskii, S.;
Belkin, A.;
Lezhnev, E.

Publication type:

Article

A novel developed method to study the energy/exergy flows of buildings compared to the traditional method.

Published in:

Journal of Thermal Analysis & Calorimetry, 2021, v. 145, n. 3, p. 1151, doi. 10.1007/s10973-020-10203-1

By:

Al Doury, Raaid Rashad Jassem;
Salem, Thamer Khalif;
Nazzal, Ibrahim Thamer;
Kumar, Ravinder;
Sadeghzadeh, Milad

Publication type:

Article

Thermal analysis of interpenetrating polymer networks through molecular dynamics simulations: a comparison with experiments.

Published in:

Journal of Thermal Analysis & Calorimetry, 2020, v. 140, n. 4, p. 1845, doi. 10.1007/s10973-019-08898-y

By:

Boudraa, Kamel;
Bouchaour, Tewfik;
Maschke, Ulrich

Publication type:

Article

Influence of Al2O3 nanoparticles on the stability and viscosity of nanofluids: Insights from molecular dynamics simulation.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 138, n. 1, p. 623, doi. 10.1007/s10973-019-08228-2

By:

Izadkhah, Mir-Shahabeddin;
Zeinali Heris, Saeed

Publication type:

Article

Rapid solidification of cobalt melt by molecular dynamics simulation.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 138, n. 1, p. 287, doi. 10.1007/s10973-019-08143-6

By:

Sun, Hui;
Jian, Zengyun;
Xu, Junfeng;
Jiang, Bingqing;
Liu, Cuixia

Publication type:

Article

The phase change property of lauric acid confined in carbon nanotubes as nano-encapsulated phase change materials.

Published in:

Journal of Thermal Analysis & Calorimetry, 2019, v. 136, n. 6, p. 2353, doi. 10.1007/s10973-018-7906-3

By:

Wu, Shuying;
Ma, Xinyao;
Peng, Deqi;
Bi, Yebin

Publication type:

Article

Molecular dynamics investigation of rotation-assisted grinding process for GaN with layered heterostructure of the Wurtzite/Zinc-blende.

Published in:

Journal of Materials Science, 2024, v. 59, n. 36, p. 17096, doi. 10.1007/s10853-024-10201-w

By:

Ren, Fuhong;
Yan, Wanjun;
Li, Lianxin;
Gao, Tinghong;
He, Huan;
Wang, Yinghao;
Liu, Guiyang

Publication type:

Article

Atomistic simulations on liquid Mg–Sr alloys assisted with deep learning potential.

Published in:

Journal of Materials Science, 2024, v. 59, n. 29, p. 13558, doi. 10.1007/s10853-024-09937-2

By:

Zhao, Jia;
Feng, Taixi;
Lu, Guimin

Publication type:

Article

Molecular simulation of the structure and mechanical properties of Al(Fe)–ettringite.

Published in:

Journal of Materials Science, 2024, v. 59, n. 19, p. 8298, doi. 10.1007/s10853-024-09676-4

By:

Pei, Tianrui;
Sun, Dawei;
Wang, Yali;
Wang, Jianfeng;
Cui, Suping;
Li, Hongxuan;
Meng, Wanyou

Publication type:

Article

Molecular dynamics simulation and experimental study on the effect of surfactants on the compatibility of P(S-DVB)-SO4/CeO2 composite interface.

Published in:

Journal of Materials Science, 2024, v. 59, n. 18, p. 7793, doi. 10.1007/s10853-024-09511-w

By:

Jia, Huiling;
Zhang, Hongxu;
Liang, Menghao;
Wu, Jinxiu;
Tan, Xin;
Cao, Yanan

Publication type:

Article

Molecular dynamics simulations of solid-state sintering in Fe35Ni alloy: understanding the process at the atomic scale.

Published in:

Journal of Materials Science, 2024, v. 59, n. 7, p. 2954, doi. 10.1007/s10853-024-09404-y

By:

Sahni, Sandeep Kumar;
Bhowmick, Somnath;
Upadhyaya, Anish

Publication type:

Article

First-principles investigation of Bi2S3 as sensitive and selective NO2 sensor upon humidity exposure.

Published in:

Journal of Materials Science, 2023, v. 58, n. 5, p. 2198, doi. 10.1007/s10853-023-08141-y

By:

Feng, Qinkai;
Xie, Xiuhuai;
Zhang, Miao;
Liao, Ningbo

Publication type:

Article

Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide.

Published in:

Journal of Materials Science, 2022, v. 57, n. 23, p. 10517, doi. 10.1007/s10853-022-07073-3

By:

Sose, Abhishek T.;
Mohammadi, Esmat;
Wang, Fangxi;
Deshmukh, Sanket A.

Publication type:

Article

Stress distribution in thick‐walled cylinder due to non‐uniform radial pressure on the example of reinforcement corrosion in concrete.

Published in:

Materials & Corrosion / Werkstoffe und Korrosion, 2020, v. 71, n. 10, p. 1660, doi. 10.1002/maco.202011661

By:

Abdelatif, Amged O.;
Ožbolt, Joško;
Omara, Afra

Publication type:

Article

Adsorption Sites on Pd Nanoparticles Unraveled by Machine-Learning Potential with Adaptive Sampling.

Published in:

Molecules, 2022, v. 27, n. 2, p. 357, doi. 10.3390/molecules27020357

By:

Tereshchenko, Andrei;
Pashkov, Danil;
Guda, Alexander;
Guda, Sergey;
Rusalev, Yury;
Soldatov, Alexander

Publication type:

Article

Interactions between a dsDNA Oligonucleotide and Imidazolium Chloride Ionic Liquids: Effect of Alkyl Chain Length, Part I.

Published in:

Molecules, 2022, v. 27, n. 1, p. 116, doi. 10.3390/molecules27010116

By:

Fadaei, Fatemeh;
Seifert, Michelle;
Raymond, Joshua R.;
Řeha, David;
Kulik, Natalia;
Minofar, Babak;
Heitz, Mark P.

Publication type:

Article

Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution: A Molecular Dynamics Simulation Study.

Published in:

Molecules, 2021, v. 26, n. 23, p. 7117, doi. 10.3390/molecules26237117

By:

Wang, Li;
Xu, Rui;
Liu, Ruohua;
Ge, Peng;
Sun, Wei;
Tian, Mengjie

Publication type:

Article

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling.

Published in:

Molecules, 2021, v. 26, n. 12, p. 3566, doi. 10.3390/molecules26123566

By:

Jajko, Gabriela;
Kozyra, Paweł;
Strzempek, Maciej;
Indyka, Paulina;
Zając, Marcin;
Witkowski, Stefan;
Piskorz, Witold

Publication type:

Article

Influence of Substitutional Defects in ZIF-8 Membranes on Reverse Osmosis Desalination: A Molecular Dynamics Study.

Published in:

Molecules, 2021, v. 26, n. 11, p. 3392, doi. 10.3390/molecules26113392

By:

Hong, Terence Zhi Xiang;
You, Liming;
Dahanayaka, Madhavi;
Law, Adrian Wing-Keung;
Zhou, Kun

Publication type:

Article

Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1746, doi. 10.3390/molecules26061746

By:

Rahman, Mahajabin;
Carter, Benjamin M. G. D.;
Saw, Shibu;
Douglass, Ian M.;
Costigliola, Lorenzo;
Ingebrigtsen, Trond S.;
Schrøder, Thomas B.;
Pedersen, Ulf R.;
Dyre, Jeppe C.;
Khrapak, Sergey A.

Publication type:

Article

TiCl 4 Dissolved in Ionic Liquid Mixtures from Аb Initio Molecular Dynamics Simulations.

Published in:

Molecules, 2021, v. 26, n. 1, p. 79, doi. 10.3390/molecules26010079

By:

Esser, Lars;
Macchieraldo, Roberto;
Elfgen, Roman;
Sieland, Melanie;
Smarsly, Bernd Michael;
Kirchner, Barbara;
Brehm, Martin

Publication type:

Article

Stacking Interactions of Poly Para-Phenylene Vinylene Oligomers with Graphene and Single-Walled Carbon Nanotubes: A Molecular Dynamics Approach.

Published in:

Molecules, 2020, v. 25, n. 20, p. 4812, doi. 10.3390/molecules25204812

By:

Dagadu, Nii Amah;
Ajori, Shahram;
Bensah, Yaw Delali;
Kan-Dapaah, Kwabena;
Armah, Stephen Kofi;
Onwona-Agyeman, Boateng;
Yaya, Abu;
Mirkhani, Seyyed alireza

Publication type:

Article

The Effect of Moisture on the Adhesion Energy and Nanostructure of Asphalt-Aggregate Interface System Using Molecular Dynamics Simulation.

Published in:

Molecules, 2020, v. 25, n. 18, p. 4165, doi. 10.3390/molecules25184165

By:

Cui, Wentian;
Huang, Wenke;
Xiao, Zhicheng;
Xie, Jiawen;
Hu, Bei;
Cai, Xu;
Wu, Kuanghuai;
Rotaru, Andrei;
Dinescu, Maria

Publication type:

Article

Tumoricidal Potential of Novel Amino-1,10-phenanthroline Derived Imine Ligands: Chemical Preparation, Structure, and Biological Investigations.

Published in:

Molecules, 2020, v. 25, n. 12, p. 2865, doi. 10.3390/molecules25122865

By:

Prasad, Kollur Shiva;
Pillai, Renjith Raveendran;
Shivamallu, Chandan;
Prasad, Shashanka K.;
Jain, Anisha S.;
Pradeep, Sushma;
Armaković, Stevan;
Armaković, Sanja J.;
Srinivasa, Chandrashekar;
Kallimani, Sharadadevi;
Amachawadi, Raghavendra G.;
Ankegowda, Veena Malligere;
Marraiki, Najat;
Elgorban, Abdallah M.;
Syed, Asad;
Jampilek, Josef;
Tylkowski, Bartosz

Publication type:

Article

Structure and Dynamics of the Superprotonic Conductor Caesium Hydrogen Sulfate, CsHSO4.

Published in:

Molecules, 2020, v. 25, n. 6, p. 1271, doi. 10.3390/molecules25061271

By:

Parker, Stewart F.;
Cavaye, Hamish;
Callear, Samantha K.

Publication type:

Article

The Effect of Mg, Fe(II), and Al Doping on CH4: Adsorption and Diffusion on the Surface of Na-Kaolinite (001) by Molecular Simulations.

Published in:

Molecules, 2020, v. 25, n. 4, p. 1001, doi. 10.3390/molecules25041001

By:

Wang, Kai;
Zhang, Bin;
Kang, Tianhe

Publication type:

Article

The Exchange Mechanism of Alkaline and Alkaline-Earth Ions in Zeolite N.

Published in:

Molecules, 2019, v. 24, n. 20, p. 3652, doi. 10.3390/molecules24203652

By:

Khosravi, Monireh;
Murthy, Vinuthaa;
D R Mackinnon, Ian;
Arean, Carlos Otero;
Delgado, Montserrat Rodriguez

Publication type:

Article

Supplementary Information.

Published in:: 2014
Publication type:: Chart/Diagram/Graph

Effect of the Geometry of an Ingot on its Chemical Heterogeneity. Part I.

Published in:

Metallurgist, 2014, v. 57, n. 11/12, p. 987, doi. 10.1007/s11015-014-9834-1

By:

Dub, V.;
Romashkin, A.;
Mal'ginov, A.;
Ivanov, I.;
Tolstykh, D.

Publication type:

Article

Effect of the Geometry of an Ingot on Its Chemical Heterogeneity. Part II.

Published in:

Metallurgist, 2014, v. 57, n. 11/12, p. 1088, doi. 10.1007/s11015-014-9850-1

By:

Dub, V.;
Romashkin, A.;
Ivanov, I.;
Tolstykh, D.;
Mal'ginov, A.

Publication type:

Article

Structural Description of Ion Hydrate Complexes in the Lutetium Nitrate–Water System Based on the X-Ray Diffraction Results.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 5, p. 973, doi. 10.1134/S0022476625050117

By:

Smirnov, P. R.;
Grechin, O. V.

Publication type:

Article

Local Ordering and Mobility of Water–Glycerol Mixture Components in the Microporous Mordenite According to the Molecular Dynamics Simulation Data.

Published in:

Journal of Structural Chemistry, 2025, v. 66, n. 3, p. 612, doi. 10.1134/S0022476625030175

By:

Egorov, A. V.;
Egorova, M. I.;
Mizyulin, D. A.;
Shelyapina, M. G.

Publication type:

Article

Structural Parameters of Ion Coordination in Aqueous Solutions of Cerium Nitrate According to the X-Ray Diffraction Analysis.

Published in:

Journal of Structural Chemistry, 2024, v. 65, n. 7, p. 1387, doi. 10.1134/S0022476624070096

By:

Smirnov, P. R.;
Grechin, O. V.

Publication type:

Article

STUDY OF THE FREQUENCY DISPERSION OF DIELECTRIC PERMITTIVITY AND DIELECTRIC LOSS COEFFICIENT FOR AQUEOUS POTASSIUM IODIDE SOLUTIONS.

Published in:

Journal of Structural Chemistry, 2022, v. 63, n. 6, p. 964, doi. 10.1134/S0022476622060142

By:

Odinaev, S.;
Akdodov, D. M.;
Makhmadbegov, R. S.

Publication type:

Article

Calculations of Sodium Borate Systems Na2O-B2O3 Using Quantum Molecular Dynamics.

Published in:

Journal of Structural Chemistry, 2020, v. 61, n. 5, p. 681, doi. 10.1134/S0022476620050029

By:

Yuryev, A. A.;
Samoylova, M. A.

Publication type:

Article

Thermodynamic and Structural Characteristics of SPC/E Water at 290 K and under High Pressure.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 10, p. 1590, doi. 10.1134/S0022476619100044

By:

Teplukhin, A. V.

Publication type:

Article

Frequency Dispersion of the Electroelasticity Modulus in Aqueous Electrolyte Solutions.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 9, p. 1421, doi. 10.1134/S0022476619090063

By:

Odinaev, S.;
Akdodov, D. M.;
Idibegzoda, Kh. I.

Publication type:

Article

Investigation of Lithium-Ion Diffusion in LiCoPO4 Cathode Material by Molecular Dynamics Simulation.

Published in:

Journal of Structural Chemistry, 2019, v. 60, n. 5, p. 727, doi. 10.1134/S0022476619050044

By:

Dehghan, F.;
Mohammadi-Manesh, H.;
Loghavi, M. M.

Publication type:

Article