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Tytuł:
Comparison of Wear Resistance in Polycrystalline and Monocrystalline Iron
Autorzy:
Liu, Zhiming
Zhang, Qiang
Liu, Fangying
Zhang, Hezhe
Powiązania:
https://bibliotekanauki.pl/articles/2203723.pdf
Data publikacji:
2023
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
molecular dynamics
polycrystalline
centro symmetric analysis
abrasive wear
Opis:
In the present research, we used molecular dynamics simulation to determine the effect of cutting parameters on micro-grain boundary structures and Burgers vector distribution in single crystal iron and polycrystalline iron materials. The result showed that the destruction of the lattice in polycrystalline iron caused by the cutting tool was restricted to the contact surface area. In addition, in the precision machining process, a higher refining grain was observed on the iron surface. During the cutting process of single crystal iron, large-scale slip occurred along the <111> crystal direction on the {110} crystal plane. And the slip presented an annular shape.
Źródło:
Archives of Metallurgy and Materials; 2023, 68, 1; 15--20
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Nitrosubstituted analogs of isoxazolines and isoxazolidines: a surprising estimation of their biological activity via molecular docking
Autorzy:
Zawadzińska, Karolina
Gostyński, Bartłomiej
Powiązania:
https://bibliotekanauki.pl/articles/35126576.pdf
Data publikacji:
2023
Wydawca:
Radomskie Towarzystwo Naukowe
Tematy:
isoxazolines
isoxazolidines
molecular docking
molecular dynamics
biological activity
izoksazoliny
izoksazolidyny
dokowanie molekularne
dynamika molekularna
aktywność biologiczna
Opis:
The biological activities in the field of antimicrobial application of trihalomethylated isoxazolines and isoxazolidines were investigated by means of molecular docking. In our work, we compared these two groups of heterocyclic compounds due to their strength of non-covalent binding affinity with several exemplary proteins that are known to partake in various biological processes. The obtained results show that the investigated compounds possess higher binding affinities to selected proteins than many hitherto known and applied compounds.
Źródło:
Scientiae Radices; 2023, 2, 1; 25-46
2956-4808
Pojawia się w:
Scientiae Radices
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synergistic mechanism of dodecylamine/octanol mixtures enhancing lepidolite flotation from the self-aggregation behaviors at the air/liquid interface
Autorzy:
Bai, Yang
Xu, Mengxu
Wen, Weixiang
Zhu, Shifei
Mo, Weichen
Yan, Pingke
Powiązania:
https://bibliotekanauki.pl/articles/27323641.pdf
Data publikacji:
2023
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
DDA/OCT mixtures
self-aggregation behaviors
flotation foam
molecular dynamics simulations
surface tension
air interface
liquid interface
Opis:
Surface tension measurements and molecular dynamics (MD) simulations were used to explore the flotation foam properties and self-aggregation behaviors of dodecylamine (DDA)/octanol (OCT) mixtures formed with different mole ratios at the air/liquid interface. Based on the surface and thermodynamic parameters, the DDA/OCT mixtures exhibited greater interfacial activities and adsorption capacities than their individual components. The MD simulations showed that DDA and OCT were aggregated through hydrogen bonding, coulombic forces and hydrophobic association. OCT was inserted into the DDA adsorption layer, causing the alkyl chains of both DDA and OCT to extend from water to air at varying heights and angles. The addition of OCT improved the hydration of the amino groups and reduced the overall number of hydrogen bonds. The stability of the flotation foam decreased, and the high viscosity and difficult defoaming of the DDA flotation foam were significantly improved. When the DDA/OCT mole ratio was 2:1, the included angle formed between the alkyl chains and the interface was maximized, leading to enhanced compatibility among the alkyl chains, and the hydrogen bond energy was relatively large, which showed a strong synergistic effect. The MD simulation findings were consistent with the results obtained from the lepidolite flotation and surface tension experiments conducted in this study; our results could provide a theoretical foundation for the selection of superior mixed collectors and frothers.
Źródło:
Physicochemical Problems of Mineral Processing; 2023, 59, 6; art. no. 176510
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Właściwości czasowo-rozdzielcze słabych międzycząsteczkowych wiązań wodorowych C-H···F
Time-resolved properties of intermolecular C-H···F hydrogen bonds
Autorzy:
Polańska, Marta
Rodziewicz, Paweł
Powiązania:
https://bibliotekanauki.pl/articles/27310029.pdf
Data publikacji:
2023
Wydawca:
Polskie Towarzystwo Chemiczne
Tematy:
wiązanie wodorowe
teoria funkcjonału gęstości
dynamika molekularna Cara i Parrinello
hydrogen bond
density functional theory
Car-Parrinello molecular dynamics
Opis:
The hydrogen bond is one of the most important and interesting phenomena in nature. In this publication we will shed light on the discovery of hydrogen bond and a time evolution of its definition in the last 100 years. Both structural and spectroscopic parameters of the hydrogen bond will be discussed. A special focus will be given to the latest IUPAC definition of the hydrogen bond and its consequences to scientific research. The main aim of this study is to highlight theoretical studies based on first principles calculations and molecular dynamics simulations which not only support experimental results but also provide parameters which are crucial to understand the nature of hydrogen bonds. Particular attention will be given to methods and theoretical ideas used in the computational studies of hydrogen bonds. Utilizing static DFT/ab initio calculations and molecular dynamics simulations enables comparison of different binding energies and studying time evolution of the hydrogen-bonded molecular system on the atomistic level. We will discuss time-resolved properties of weak intermolecular hydrogen bonds, using as an example C-H···F containing model systems, namely F3CH*(HF)n molecular complexes and (F3CH)2-4 aggregates.
Źródło:
Wiadomości Chemiczne; 2023, 77, 9-10; 899--919
0043-5104
2300-0295
Pojawia się w:
Wiadomości Chemiczne
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Computational studies of TTR related amyloidosis: exploration of conformational space through petri net-based algorithm
Autorzy:
Jakubowski, R.
Gogolińska, A.
Pepłowski, Ł.
Skrzyniarz, P.
Nowak, W.
Powiązania:
https://bibliotekanauki.pl/articles/1954249.pdf
Data publikacji:
2022-02-01
Wydawca:
Politechnika Gdańska
Tematy:
transthyretin amyloidosis
molecular dynamics
Petri nets
clustering
conformational space
graphs
dynamika molekularna
sieci Petriego grupowanie
konformacyjne miejsca
wykresy
Opis:
Amyloidosis, a serious and widespread disease with a genetic background , manifests itself through the formation of dangerous fibrils in various organs. Apart from the polluted environment and an unhealthy lifestyle, genetic factors may accelerate this process leading in some cases to lethal damages to the body. Recently, a growing interest in amyloidogenic protein research has been observed. Transthyretin (TTR) is a tetrameric protein that transports thyroid hormone thyroxine and retinol binding protein in plasma and the cerebral fluid. Sometimes TTR breaks apart and forms fibrils. Several single point mutations, having de stabilizing impact on the TTR complex, are involved in the amyloidogenic TTR cascade. Problems with the TTR tetramer stability and conformational space characteristics of the protein have not been addressed computationally before. We present selected results of our molecular dynamics (MD, ∼ 2000ns) and steered MD simulations ( SMD ) of three variants of TTR : Wild Type ( WT ), V 30 M and L 55 P . SMD has been used to enforce the dissociation of TTR . Conformational spaces of WT TTR and its amyloidogenic variants have been investigated using a novel “ One Place One Conformation ” ( OPOC ) algorithm based on a graph technique called Petrinet (PN) formalism. While the PN approach alone does not permit a direct identification of protein regions with reduced stability, it gives quite a useful tool for an effective compari son of complex protein energy landscapes explored during classical and/or SMD steered molecular dynamics simulations.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2014, 18, 3; 289--300
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of Nanoindentation Rate on Plastic Deformation in Cu Thin Films
Autorzy:
Chocyk, Dariusz
Zientarski, Tomasz
Powiązania:
https://bibliotekanauki.pl/articles/2022488.pdf
Data publikacji:
2022
Wydawca:
Stowarzyszenie Inżynierów i Techników Mechaników Polskich
Tematy:
nanoindentation
stress distribution
dislocation
common neighbor analysis
molecular dynamics simulation
Cu
thin film
Opis:
The paper investigates the nanoindentation process with different rates in the Cu (001) of FCC system. The indentation process was done using molecular dynamics simulation based on the embedded atom method theory and Morse potential. Simulation process of indentation used a rigid spherical indenter with the diamond structure. To structure characterization we applied the adaptive common neighbour and the dislocation extraction analysis. It was found that the range of the linear change of the indentation force depends on the rate of response of the system. The initial range of the linear dependence of stress evolution also depends on the rate of indentation. Moreover, the average total normal stress in the system is only compressive. After linear changes, we observe oscillating changes in stress evolution. During indentation, for the range of linear changes of stress, dislocations aggregated only around the indenter surface. The creation of dislocations is directly connected with the structural changes. The structure analysis revealed the formation of HCP and BCC structure in the Cu (001) of FCC systems and a correlation with the creation of dislocations.
Źródło:
Advances in Science and Technology. Research Journal; 2022, 16, 1; 170-179
2299-8624
Pojawia się w:
Advances in Science and Technology. Research Journal
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Effect of the oxygen-containing functional group on the adsorption of hydrocarbon oily collectors on coal surfaces
Autorzy:
Wan, He
Hu, Xianglin
Luukkanen, Saija
Qu, Juanping
Zhang, Chonghui
Xue, Jiwei
Li, Hui
Yang, Wei
Yang, Shenghong
Bu, Xianzhong
Powiązania:
https://bibliotekanauki.pl/articles/2146920.pdf
Data publikacji:
2022
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
oxygen-containing functional groups
hydrocarbon oily collectors
molecular dynamics simulation
coal surfaces
adsorption
Opis:
The oxygen-containing functional groups (OCFG) on the coal surface affect the adsorption effect of hydrocarbon oily collectors (HOC). An investigation of the interaction between the HOC and OCFG in the absence and presence of water is conducive to understanding the effect of OCFG type on the adsorption of HOC on the coal surface. In this paper, FTIR analysis was used to analyze the OCFG type of coal surface. The adsorption behavior of HOC on different OCFG surfaces was investigated using molecular dynamics simulation. The results indicated the presence of OCFG such as -OH, -COOH, -C=O, and -COCH3 on the coal surface. In conditions without water, the effect of OCFG on HOC adsorption capability follows the order -COOH > -C=O > -OH > -COCH3. In an aqueous solution, the effect of OCFG on HOC adsorption capability follows the order -C=O>-COCH3>-OH>-COOH. Moreover, the hydrophilicity of OCFG is the key factor that affects the adsorption effect of HOC. In other words, the adsorption effect of HOC on the coal surface in an aqueous solution does not depend on the strength of the interaction between the OCFG and HOC in the absence of water, but on the hydrophilicity of the OCFG. The -COOH and -OH on the coal surface are not conducive to the adsorption of HOC onto the coal surface. Masking the -COOH and -OH of the coal surface is beneficial in improving the coal flotation performance with HOC as a collector.
Źródło:
Physicochemical Problems of Mineral Processing; 2022, 58, 4; art. no. 149937
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide
Autorzy:
Le, M.-Q
Powiązania:
https://bibliotekanauki.pl/articles/38629974.pdf
Data publikacji:
2022
Wydawca:
Instytut Podstawowych Problemów Techniki PAN
Tematy:
2D materials
fracture
molecular dynamics simulation
mechanical properties
Opis:
Molecular dynamics simulations were conducted with the Stillinger–Weber potential at room temperature to study the mechanical properties and find the mode-I critical stress intensity factor of buckled two-dimensional (2D) hexagonal silicon mono-sulfide (SiS) and germanium selenide (GeSe) sheets. Uniaxial tensile tests were simulated for pristine and pre-cracked sheets. 2D Young’s modulus of SiS and GeSe are estimated at 38.3 and 26.0 N/m, respectively. Their 2D fracture strength is about 3.1–3.5 N/m. By using the initial crack length with the corresponding fracture stress, their mode-I critical stress intensity factor is estimated in the range from 0.19 through 0.22 MPapm. These values differ within 5% from those obtained by the surface energy and are very small compared to the reported fracture toughness of single-crystalline monolayer graphene.
Źródło:
Archives of Mechanics; 2022, 74, 1; 3-12
0373-2029
Pojawia się w:
Archives of Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Morphological analysis of organo-montmorillonites via MD simulations
Autorzy:
Karataş, Deniz
Tekin, Adem
Can, Muhammed F.
Xu, Zhenghe
Çelik, Mehmet S.
Powiązania:
https://bibliotekanauki.pl/articles/2146936.pdf
Data publikacji:
2022
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
organo-montmorillonite
tetradecyl dimethyl ethyl benzyl ammonium chloride
molecular dynamics simulation
cation exchange capacity
binding energy
Opis:
Adsorption on clay surfaces has been studied intensively in recent years. The most curious subject of these studies, which are generally experimental, is how the surfactants are adsorbed at the atomic level to the surface. In this study, the adsorption of quaternary amine salt (tetradecyl dimethyl ethyl benzyl ammonium chloride–TDEBAC) to sodium montmorillonite (Na-MMT) with various cation exchange capacities (CEC) was investigated by using Molecular Dynamics (MD) simulation. In the simulations, as in the experimental studies, it was revealed that the surfactants were both adsorbed on to basal surfaces and settled between the layers. From the morphological analysis obtained from MD simulations, it was calculated that the inter-molecular interaction between the layers was higher than on the basal surface. For example, for the model with 118 CEC motif, the binding energy of all three surfactants in the models with the hydrophilic heads facing the same direction was calculated as -678.18 kcal/mol at the basal surface, while this value was found to be -688.90 kcal/mol in the interlayer. The more striking result is that in the simulations made by turning the head of the middle one of the three surfactants towards the tails of the right and left ones, only -34.86 kcal/mol binding energy was calculated on the basal surface, while this value was -525.63 kcal/mol in the interlayer. As compared middle reversed surfactant models with the same direction ones, despite increased CEC the intermolecular interaction decreased for the basal surface, but the interaction increased between the layers.
Źródło:
Physicochemical Problems of Mineral Processing; 2022, 58, 5; art. no. 152499
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantum-inspired evolutionary optimization of SLMoS2 two-phase structures
Autorzy:
Kuś, Wacław
Mrozek, Adam
Powiązania:
https://bibliotekanauki.pl/articles/29520072.pdf
Data publikacji:
2022
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
quantum-inspired evolutionary algorithm
optimization
nanostructure
two-phase SLMoS2
molecular dynamics
molecular statics
atomic potential
ReaxFF
material properties
Opis:
The paper focuses on applying a Quantum Inspired Evolutionary Algorithm to achieve the optimization of 2D material containing two phases, 2H and 1T, of Molybdenum Disulphide (MoS2). The goal of the optimization is to obtain a nanostructure with tailored mechanical properties. The design variables describe the shape of inclusion made from phase 1T in the 2H unit cell. The modification of the size of the inclusions leads to changes in the mechanical properties. The problem is solved with the use of computed mechanical properties on the basis of the Molecular Statics approach with ReaxFF potentials.
Źródło:
Computer Methods in Materials Science; 2022, 22, 2; 67-78
2720-4081
2720-3948
Pojawia się w:
Computer Methods in Materials Science
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
Autorzy:
Rybicki, J.
Witkowska, A.
Bergmański, G.
Mancini, G.
Feliziani, S.
Powiązania:
https://bibliotekanauki.pl/articles/1954650.pdf
Data publikacji:
2022-01-20
Wydawca:
Politechnika Gdańska
Tematy:
lead-silicate glasses
oxide glasses
medium-range order
ring analysis
molecular dynamics simulations
Opis:
The paper is dedicated to a molecular dynamics (MD) study of the structure of partially reduced lead-silicate glass of composition 1Pb 1PbO 1SiO2. The simulations have been performed in the constant volume regime, using a two-body potential (Born-Mayer repulsive forces, and Coulomb forces due to full ionic charges). The system was initially prepared as a well equilibrated hot melt, and then slowly cooled down to 300K. The information on short-range correlations were obtained in a conventional way (from pair and angular distribution functions), while the medium-range order was studied via cation-anion ring analysis. In the paper, the short- and medium-range order in the simulated system is discussed and compared with the structure of a glassy completely reduced system, i.e. 2Pb 1SiO2 and unreduced one, i.e. 2PbO 1SiO2 glass.
Źródło:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2003, 7, 2; 243-256
1428-6394
Pojawia się w:
TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Computational repurposing of FDA-approved drugs against specific mastitis-causing pathogens
Obliczeniowa zmiana przeznaczenia leków zatwierdzonych przez FDA przeciwko specyficznym patogenom odpowiedzialnym za mastitis
Autorzy:
Ghafoor, N.A.
Sitkowska, B.
Powiązania:
https://bibliotekanauki.pl/articles/2599141.pdf
Data publikacji:
2021
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
mastitis
cow milk
Drospirenone
drug repurposing
molecular dynamics
Źródło:
Acta Scientiarum Polonorum. Zootechnica; 2021, 20, 4; 5-13
1644-0714
Pojawia się w:
Acta Scientiarum Polonorum. Zootechnica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Design, molecular docking, drug-likeness, and molecular dynamics studies of 1,2,4-trioxane derivatives as novel Plasmodium falciparum falcipain-2 (FP-2) inhibitors
Autorzy:
Ghosh, S.
Chetia, D.
Gogoi, N.
Rudrapal, M.
Powiązania:
https://bibliotekanauki.pl/articles/2096418.pdf
Data publikacji:
2021
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
1
2
4-trioxane
Plasmodium falciparum
drug resistance
molecular docking
molecular dynamics
falcipain 2 inhibitors
Opis:
Despite significant progress made in drug discovery and development over the past few decades, malaria remains a life-threatening infectious disease across the globe. Because of the widespread emergence of drug-resistant strains of Plasmodium falciparum, the clinical utility of existing drug therapies including Artemisinin-based Combination Therapies (ACTs) in the treatment of malaria has been increasingly limited. It has become a serious health concern which, therefore, necessitates the development of novel drug molecules and/or alternative therapies to combat, particularly resistant P. falciparum. The objective of the present study was to develop 1,2,4-trioxane derivatives as novel antimalarial agents that would be effective against resistant P. falciparum. In our study, 15 new trioxane derivatives were designed by molecular modification of the 1,2,4-trioxane scaffold as possible antimalarial agents. Molecular modeling studies of trioxane derivatives were performed based on the CADD approach using Biovia Discovery Studio (DS) 2018 software. The protein-ligand docking study was performed against P. falciparum falcipain 2 (FP-2) using the simulation-based docking protocol LibDock by the flexible docking method. The assessment of drug-likeness, ADMET properties, and toxicity was also performed. Furthermore, the compounds CC3 and CC7, which showed the best binding affinity against the target P. falciparum FP-2, were investigated by molecular dynamics (MD) simulation studies followed by the calculation of MM-PBSA binding free energy of protein-ligand complexes using DS 2020. Results of the docking study showed that among the 15 compounds, three trioxane derivatives were found to possess promising binding affinity with LibDock scores ranging from 117.16 to 116.90. Drug-likeness, ADMET, and toxicity properties were found to be satisfactory for all the compounds. Among the 15 compounds, two compounds, namely CC3 and CC7, showed the highest binding affinity against FP-2 with LibDock score of 117.166 and 117.200, respectively. The Libdock score of the co-crystal inhibitor was 114.474. MD studies along with MM-PBSA calculations of binding energies further confirmed the antimalarial potential of the compounds CC3 and CC7, with the formation of well-defined and stable receptor-ligand interactions against the P. falciparum FP-2 enzyme. Additionally, the selectivity of trioxane hits identified as potential inhibitors of P. falciparum cysteine protease FP-2 was determined on human cysteine proteases such as cathepsins (Cat K and Cat L), which are host homologous. Finally, it was concluded that the newly designed 1,2,4-trioxane derivatives can be further studied for in vitro and in vivo antimalarial activities for their possible development as potent antimalarial agents effective against resistant P. falciparum
Źródło:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 3; 257-275
0860-7796
Pojawia się w:
BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Influence of Temperature on the Properties of Cellulose Iβ based on Molecular Dynamics Simulations
Autorzy:
Huang, Shuang
Wu, Xin
Li, Peixing
Powiązania:
https://bibliotekanauki.pl/articles/2056296.pdf
Data publikacji:
2021
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Biopolimerów i Włókien Chemicznych
Tematy:
cellulose Iβ
molecular dynamics simulation
Mulliken population
movement of chain
hydrogen bond
Opis:
Natural plants, such as cotton and linen, are rich in cellulose Iβ. The properties of cellulose Iβ under different temperatures was studied using molecular dynamics simulations. Firstly, the crystal of cellulose Iβ was built. To verify the model, the X-ray fibre diffraction and thermal expansion coefficients were calculated, which were found to agree with experimental results. Then the Mulliken population of the bonds were computed and the movement of the centre chain and hydrogen bonds studied over the range 300-550 K using a PCFF force field. The results of the Mulliken population reveal the three steps of pyrolysis. The higher the temperature is, the more intensely the movement of the centre chain is. However, the impact of temperature on the movement of the centre chain is not obvious. From 300 K to 550 K, the total number of hydrogen bonds decreased by only 20%. Moreocer, the rupture of intrachain hydrogen bonds and the formation of interchain hydrogen bonds at 400 K~450 K temperature occurred.
Źródło:
Fibres & Textiles in Eastern Europe; 2021, 6 (150); 32--36
1230-3666
2300-7354
Pojawia się w:
Fibres & Textiles in Eastern Europe
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Analysis of elastic deformation of amorphous polyethylene in uniaxial tensile test by using molecular dynamics simulation
Sprężyste odkształcenie amorficznego polietylenu w osiowosymetrycznej próbie rozciągania z zastosowaniem symulacji metodą dynamiki molekularnej
Autorzy:
Le, Tien-Thinh
Powiązania:
https://bibliotekanauki.pl/articles/29520276.pdf
Data publikacji:
2020
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
uniaxial tension
molecular dynamics simulation
amorphous polyethylene
elasticity
symulacja dynamiki molekularnej
elastyczność
Opis:
In this paper, the linear elastic response to uniaxial tension of amorphous polyethylene was investigated by using Molecular Dynamics (MD) simulation. The polymeric system was initiated using a Monte Carlo-based technique and then equilibrated by a relaxation sequence at temperature of 100 K under a NPT control. Uniaxial tension test was carried out by modifying the corresponding component of the pressure tensor, with a loading rate of 0.5 bar/ps. The results showed that at 100 K (which is smaller than the glass transition temperature), the amorphous polymeric material exhibited a linear elastic response to uniaxial tension. The obtained Young’s modulus and Poisson’s ratio were also compared with values reported in the literature. Finally, parametric studies were performed on the stress-strain curve as a function of loading axis, number of chains and number of monomer units, respectively.
W pracy przeprowadzono badania metodą dynamiki molekularnej sprężystej odpowiedzi amorficznego polietylenu w osiowosymetrycznej próbie rozciągania. System polimetryczny został zainicjowany metodą Monte Carlo a następnie zrównoważony poprzez relaksację w temperaturze 100 K ze sterowaniem NPT. Próby rozciągania przeprowadzono poprzez zmodyfikowanie odpowiedniej składowej tensora naprężeń, przyjmując prędkość obciążania 0.5 bar/ps. Wyniki wykazały, że w temperaturze 100 K (która jest niższa od temperatury zeszklenia), amorficzny polimer wykazuje liniową sprężystość w próbie rozciągania. Wyznaczone wartości modułu Younga i współczynnika Poissona zostały porównane z danymi literaturowymi. Wreszcie przeprowadzono parametryczną ocenę krzywych naprężenieodkształcenie w zależności od kierunku obciążenia, liczby łańcuchów oraz liczby jednostek monomeru.
Źródło:
Computer Methods in Materials Science; 2020, 20, 2; 38-44
2720-4081
2720-3948
Pojawia się w:
Computer Methods in Materials Science
Dostawca treści:
Biblioteka Nauki
Artykuł
Wyświetlanie 1-15 z 100

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