Article
Multidisciplinary Sciences
Chunpeng Yang, Qisheng Wu, Weiqi Xie, Xin Zhang, Alexandra Brozena, Jin Zheng, Mounesha N. Garaga, Byung Hee Ko, Yimin Mao, Shuaiming He, Yue Gao, Pengbo Wang, Madhusudan Tyagi, Feng Jiao, Robert Briber, Paul Albertus, Chunsheng Wang, Steven Greenbaum, Yan-Yan Hu, Akira Isogai, Martin Winter, Kang Xu, Yue Qi, Liangbing Hu
Summary: By coordinating copper ions with cellulose nanofibrils, this study has developed a high-performance solid polymer ion conductor with molecular channels that enable rapid lithium ion transport, showing promise for safe, high-performance solid-state batteries. This molecular-channel engineering approach shows high lithium ion conductivity, high transference number, and wide electrochemical stability, with implications for applications beyond batteries.
Article
Engineering, Chemical
Ning Li, Yunhui Pang, Zhiqian Sun, Yongxiang Sun, Zhuang Qi, Wangqing Li, Yue Liu, Bin Li, Zhenbo Wang, Hongbo Zeng
Summary: Polymers have a significant impact on the electrostatic demulsification efficiency of water-in-oil (W/O) emulsions by altering the motion characteristics of water droplets. The addition of polymers increases the polarity of the droplets, promoting their deformation and breakup under an electric field. The migration of polarized polymers and ions ultimately leads to droplet breakup.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Polymer Science
Hao-Tian Wu, Ze-Fan Yao, Zhe Xu, Hua-Kang Kong, Xin-Yi Wang, Qi-Yi Li, Jie-Yu Wang, Jian Pei
Summary: This study systematically developed three novel polymers with twisted backbone conformation and revealed the significant influence of this conformation on the assembly structures of polymers. The twisted backbone conformation prevents the formation of ordered assembly structures and leads to nonaggregated chains in solution and highly disordered solid-state packing structures.
MACROMOLECULAR RAPID COMMUNICATIONS
(2022)
Article
Polymer Science
Dominic Wadkin-Snaith, Paul Mulheran, Karen Johnston
Summary: This study used molecular dynamics simulations to investigate the nucleation and crystallization of polymers under homogeneous and heterogeneous conditions. The presence of a surface was found to affect the crystallization behavior of the polymers. Polymers with stiff chains crystallized more readily than flexible polymers in the absence of a surface, while the presence of an isotropic surface promoted crystallization in flexible systems. The model provides insight into the mechanisms of polymer crystallization and can help in the design of nucleants for controlling polymer crystallization.
Article
Nanoscience & Nanotechnology
Ting-Ting Chen, Jing Wang, Yi Zhang, Ping Jiang, Fu-Ping Yuan, Pei-De Han, Xiao-Lei Wu
Summary: Gradient structure (GS) design, with deformation twin-density as a gradient variable, is proposed to enhance the synergy between strength and ductility. Tensile tests show that the GS exhibits a significant increase in yield strength while maintaining comparable ductility. The presence of mechanical hysteresis loops and the interaction between deformation twins and dislocations contribute to the improved mechanical properties.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Abhinav Kumar Sharma, Saurabh S. Sharma, Sandeep Kumar Singh, Avinash Parashar
Summary: This article investigates the effect of helium nanobubbles on the mechanical properties of single-crystal nickel, finding that the presence of helium nanobubbles has a detrimental effect on the onset of plastic deformation in single-crystal nickel, with a higher helium atom concentration in the nanobubble having a more severe impact on mechanical strength. The results will contribute to a better understanding of deformation in irradiated nickel crystals.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
X. W. Zhou, R. Skelton, R. B. Sills, C. San Marchi
Summary: Slip blockage at slip band intersections plays a significant role in the mechanical properties of crystalline materials. Molecular dynamics simulations on Fe(70)Ni(10)Cr(20) alloys showed that secondary bands are more likely to transmit into e bands rather than twin bands. The lack of easy crystallographic pathways in twin bands explains this surprising phenomenon. Additionally, it was found that band intersection regions tend to nucleate voids, providing insights into the deformation and damage behavior of FCC metals.
SCRIPTA MATERIALIA
(2022)
Article
Nanoscience & Nanotechnology
Jiacheng Zhang, Mao Zhang, Xinyun Wang, Mo Li
Summary: Making composites with crystalline inclusions can improve plasticity in brittle metallic glasses. In this study, a new metallic glass matrix composite with a gradient network architecture was demonstrated. The unique microstructure of the composite leads to significant strain delocalization, delaying the generation of catastrophic shear bands. This is achieved by forming diffuse embryonic shear bands in the thin crystalline network interface and hindering/guiding their formation and movement in thick crystalline network regions.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Tomotsugu Shimokawa, Tomoaki Niiyama, Tomoya Miyaki, Munefusa Ikeda, Kenji Higashida
Summary: In this study, the transformation of specific types of grain boundaries is proposed as a novel work-hardening mechanism to achieve multilayered nanopillars with high ductility. Utilizing the untapped functions of grain boundaries can facilitate the development of nanoscale materials with excellent mechanical properties, including high work-hardening capacity.
Article
Chemistry, Physical
Sarka Dedicova, Jan Dockal, Filip Moucka, Jan Jirsak
Summary: The study reveals that a strong external electric field can alter the conformation of polymer chains, compress coil sizes, promote partial helical structures, and induce changes in solvent-solvent and solvent-polymer hydrogen-bonding structures. However, the solvent-specific effects involved in these changes are not fully understood.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Yanming Zhang, Huijuan Zhao, Binghui Deng, Swastik Basu, Liping Huang, Yunfeng Shi
Summary: This study demonstrates that composites made from two brittle glasses can exhibit ductility, strength, and even strain hardening under tension due to microstructure and stiffness contrast. Through molecular dynamics simulations, composites consisting of alternating wavy nanofilaments of two brittle glasses were designed and tested, showing failure strain over 40% and strain hardening modulus over 2 GPa.
Article
Nanoscience & Nanotechnology
Peng Jing, Yu Wang, Yuankai Zhou, Wenchao Shi
Summary: Strain hardening was observed to be induced by grain boundary deformation, while strain softening was caused by dislocation activities, which is fundamentally different from previous assumptions. By adjusting the competition between grain boundary deformation and dislocation activities, the ductility of strong nanocrystalline metals can be improved.
MATERIALS TODAY NANO
(2023)
Article
Chemistry, Physical
Udomsak Rotpai, Terdsak Arlai, Sankum Nusen, Patiphan Juijerm
Summary: This study investigated the strength and deformation behavior of the aluminium alloy AA7075 at different temperatures, introducing new hardening and softening models and demonstrating accurate flow stress predictions at elevated temperatures.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Multidisciplinary Sciences
Shijun Wang, Jiaxin Shi, Takayuki Shimizu, Jun Xu, Zhiping Xu
Summary: This study investigates the kinetic evolution of microstructures in heat-fusion thermoplastic interfaces and discusses the key factors affecting interface quality. Experimental results show that the quality of fused interfaces can be improved by reducing viscosity and interaction parameter. Simulation and experimental results indicate that the stiffness and strength of the interfaces are controlled by inter-diffusion and entanglement of polymer chains.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Di Yang, Bo Yang, Zongjun Jiang, Hao Zhang, Yin Zhong, Yang Shao
Summary: Research has found that adjusting the content of hydrophobic monomers can effectively improve the salt tolerance of polymers. Polymers with higher hydrophobic monomer content exhibit better salt tolerance. As the salt content increases, the radius of gyration of the polymers continuously decreases at low hydrophobic monomer contents, while it tends to increase and then decrease at high hydrophobic monomer contents. Increasing hydrophobic monomer content enhances the association effect of polymers, forming more hydrophobic regions and improving viscosity.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2022)
Article
Chemistry, Physical
Rakesh Pant, Soumyadipta Sengupta, Alexey Lyulin, Arun Venkatnathan
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Physical
Vivek Sundaram, Alexey Lyulin, Bjorn Baumeier
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Thermodynamics
Victor M. Nazarychev, Artyom D. Glova, Igor V. Volgin, Sergey Larin, Alexey Lyulin, Sergey Lyulin, Andrey A. Gurtovenko
Summary: This study investigates the effects of different atomistic force field models on the calculation of thermal conductivity of n-eicosane samples using molecular dynamics simulations. The results show significant differences in the performance of different models in crystalline and liquid states, highlighting the challenging task of selecting an appropriate model for thermal conductivity calculations.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2021)
Article
Polymer Science
Arlette R. C. Baljon, Gerardo Mendoza, N. K. Balabaev, A. Lyulin
Summary: Molecular dynamics simulations of cyclic polystyrene melts reveal conflicting findings regarding the glass transition temperature, with some experiments confirming the predictions of Gibbs and DiMarzio's theory while others showing contradictory results. Volumetric methods suggest a slight increase in glass transition temperature as the chain length decreases, while dynamics-based methods show more pronounced results. Both diffusion data and orientational autocorrelation function analysis indicate a clear increase in glass transition temperature.
POLYMER SCIENCE SERIES A
(2021)
Article
Chemistry, Physical
Artyom D. Glova, Victor M. Nazarychev, Sergey Larin, Alexey Lyulin, Sergey Lyulin, Andrey A. Gurtovenko
Summary: This study explores the potential of chemically modified asphaltene molecules as thermal conductivity enhancers for liquid paraffin, showing promising results for improving the thermal energy storage systems based on paraffin.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Ahmadreza Rahbari, Remco Hartkamp, Othonas A. Moultos, Albert Bos, Leo J. P. van den Broeke, Mahinder Ramdin, David Dubbeldam, Alexey Lyulin, Thijs J. H. Vlugt
Summary: In this study, a classical all-atom model is used to compute the electro-osmotic drag (EOD) coefficient of water and thermodynamic properties from molecular dynamics simulations for Nafion membranes. The model captures the vehicular mechanism of proton transfer well, but overestimates the EOD coefficient at higher water contents (lambda = 20).
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Biochemistry & Molecular Biology
Anna N. Boss, Abhirup Banerjee, Michail Mamalakis, Surajit Ray, Andrew J. Swift, Craig Wilkie, Joseph W. Fanstone, Bart Vorselaars, Joby Cole, Simonne Weeks, Louise S. Mackenzie
Summary: This study investigated the differences in kidney blood biomarkers in SARS-CoV-2 positive patients and developed a model to predict mortality in hospitalized patients. The logistic regression and random forest models showed good performance in predicting in-hospital mortality within 90 days.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Thermodynamics
M. W. Boomstra, M. W. J. van Asseldonk, B. J. Geurts, V. M. Nazarychev, A. V. Lyulin
Summary: Paraffin waxes are phase change materials with potential applications. However, their low thermal conductivity hampers their use in heat batteries. This study investigates the effects of polydispersity and branching on the thermal conductivity of paraffin waxes using molecular dynamics simulations, providing insights for designing hybrid materials with improved properties.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Vivek Sundaram, Alexey V. Lyulin, Bjoern Baumeier
Summary: In this study, the impact of solvent-free annealing and explicit solvent evaporation protocols on the interface properties of a polymer-fullerene blend was investigated using classical molecular dynamics simulations. The results suggest that solvent-free annealing may lead to clustering of fullerene near the electron-withdrawing DPP, which is generally considered detrimental for application in organic solar cells. Moreover, the behavior of 2-hexyldecyl side-chains is found to be a key factor influencing the access of PCBM[60] in the absence of solvent.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Proceedings Paper
Polymer Science
Soumyadipta Sengupta, Rakesh Pant, Arun Venkatnathan, Alexey Lyulin
Summary: Nafion is a widely used polyelectrolyte membrane in fuel cells and flow batteries. Nanocomposites of Nafion are employed to improve temperature resistance and proton conductivity. Molecular dynamics simulations have been conducted to investigate the behavior of Nafion films of different thicknesses confined between potential walls with variable wettability, simulating the surfaces of nanofillers. The effect of annealing on the structure, dynamics, and electric conductivity of the membranes is also explored, with a focus on the evolution of hydrophilic channels.
MACROMOLECULAR SYMPOSIA
(2022)
Article
Biochemistry & Molecular Biology
Victor M. Nazarychev, Artyom D. Glova, Sergey V. Larin, Alexey V. Lyulin, Sergey V. Lyulin, Andrey A. Gurtovenko
Summary: An insight into the impact of cooling rate on phase transformations in molecular systems was gained through computational simulations on organic phase-change materials. It was found that a certain threshold in cooling rates exists, below which the simulations qualitatively reproduced experimental observations, and beyond which the simulations started to deviate considerably from experimental data.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Physical
Bart Vorselaars
Summary: We introduce Langevin sampling algorithms for field-theoretic simulations (FTSs) of polymers, which are significantly more efficient than previously used Brownian dynamics algorithm, smart Monte Carlo (SMC) algorithm, and simple Monte Carlo (MC) algorithm. The Leimkuhler-Matthews method and the BAOAB method show great improvement in efficiency. In addition, the FTS allows for an improved MC algorithm based on the Ornstein-Uhlenbeck process (OU MC), which outperforms SMC. The efficiency of the sampling algorithms also depends on the system size, and the Monte Carlo algorithms mentioned do not scale well with larger sizes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Polymer Science
Maarten Boomstra, Bernard Geurts, Alexey Lyulin
Summary: In this study, molecular dynamics simulations were used to investigate the segregation of molecular weight in paraffin wax near graphene flakes. The results showed that in a liquid bidisperse paraffin composed of decane and triacontane, the paraffin molecules mainly accumulated next to the graphene, forming aligned layers. However, this segregation effect was less pronounced in polydisperse wax. Measurements of crystallinity showed that the layers of wax were highly aligned parallel to the graphene, leading to an increase in thermal conductivity.
Article
Polymer Science
Nikolaos I. Sigalas, Stan A. T. Van Kraaij, Alexey V. Lyulin
Summary: This study employs molecular-dynamics simulations to investigate the flow-induced crystallization (FIC) of isotactic polypropylene at different temperatures. The findings reveal that FIC shows the highest rate within the temperature range of T-max = 330-360 K. The pre-nucleation, nucleation, and growth stages are successfully identified by using the mean first passage time method. Notable phenomena include unexpected strain hardening near T-max and the formation of high ordering areas acting as nuclei precursors. The study also detects non-uniformly slowed segmental relaxation and independent size of critical clusters at the nucleation point.
Article
Chemistry, Physical
Nikolaos Sigalas, Stefanos D. Anogiannakis, Doros N. Theodorou, Alexey Lyulin
Summary: This paper develops a new coarse-grained model based on the MARTINI force field to reproduce the helical behavior of isotactic polypropylene, with predicted properties compared to previous simulation results and experimental data. The development of the new coarse-grained force field utilized an efficient single unperturbed chain Monte Carlo algorithm.
