Chen-Xi Hu¹, Wu-Gui Jiang^1,*, Jin Wang¹, Tian-Yu He²

CMC-Computers, Materials & Continua, Vol.86, No.1, pp. 1-21, 2026, DOI:10.32604/cmc.2025.068655 - 10 November 2025

Abstract THE mechanical response and deformation mechanisms of pure nickel under nanoindentation were systematically investigated using molecular dynamics (MD) simulations, with a particular focus on the novel interplay between crystallographic orientation, grain boundary (GB) proximity, and pore characteristics (size/location). This study compares single-crystal nickel models along [100], [110], and [111] orientations with equiaxed polycrystalline models containing 0, 1, and 2.5 nm pores in surface and subsurface configurations. Our results reveal that crystallographic anisotropy manifests as a 24.4% higher elastic modulus and 22.2% greater hardness in [111]-oriented single crystals compared to [100]. Pore-GB synergistic effects are found More >

Wen Qi¹, Yu-Fei Du¹, Bo-Han Chen², Gui-Lei An^1,3,*, Chun Lu^4,*

CMC-Computers, Materials & Continua, Vol.85, No.2, pp. 2763-2780, 2025, DOI:10.32604/cmc.2025.069505 - 23 September 2025

Abstract In the production process of silicone sealant, mineral oil is used to replace methyl silicone oil plasticizer in silicone sealant to reduce costs and increase efficiency. However, the silicone sealant content in mineral oil is prone to premature aging, which significantly reduces the mechanical properties of the silicone sealant and severely affects its service life. At the same time, there are few reports on the simulation research of the performance of silicone sealant. In this study, three mixed system models of crosslinking silicone sealant/plasticizer are constructed by the molecular dynamics simulation method, and the effect… More >

Dan Xu^1,2, Chuanfu Luo^1,2,3,*

CMC-Computers, Materials & Continua, Vol.85, No.2, pp. 2807-2818, 2025, DOI:10.32604/cmc.2025.069471 - 23 September 2025

Abstract The crystallization behavior of polymers is significantly influenced by molecular chain length and the dispersion of varying chain lengths. The complexity of studying crystallization arises from the dispersity of polymer materials and the typically slow cooling rates. Recent advancements in fast cooling techniques have rendered the investigation of polymer crystallization at varying cooling rates an attractive area of research; however, a systematic quantitative framework for this process is still lacking. We employ a coarse-grained model for polyvinyl alcohol (CG-PVA) in molecular dynamics simulations to study the crystallization of linear polymers with varying chain lengths under… More >

Qinghua Qin^*

CMC-Computers, Materials & Continua, Vol.85, No.1, pp. 1-39, 2025, DOI:10.32604/cmc.2025.067293 - 29 August 2025

Abstract Carbon nanotubes (CNTs), black phosphorus nanotubes (BPNTs), and graphene derivatives exhibit significant promise for applications in nano-electromechanical systems (NEMS), energy storage, and sensing technologies due to their exceptional mechanical, electrical, and thermal properties. This review summarizes recent advances in understanding the dynamic behaviors of these nanomaterials, with a particular focus on insights gained from molecular dynamics (MD) simulations. Key areas discussed include the oscillatory and rotational dynamics of double-walled CNTs, fabrication and stability challenges associated with BPNTs, and the emerging potential of graphyne nanotubes (GNTs). The review also outlines design strategies for enhancing nanodevice performance More >

Jiahao Liu^1,#, Yuanyuan Kang^2,#, Kun Cai^2,*, Haiyan Duan¹, Jiao Shi^3,*

CMC-Computers, Materials & Continua, Vol.84, No.2, pp. 2573-2586, 2025, DOI:10.32604/cmc.2025.066249 - 03 July 2025

Abstract The directional explosion behavior of finite volume water confined within nanochannels holds considerable potential for applications in precision nanofabrication and bioengineering. However, precise control of nanoscale mass transfer remains challenging in nanofluidics. This study examined the dynamic evolution of water clusters confined within a single-end-opened carbon nanotube (CNT) under pulsed electric field (EF) excitation, with a particular focus on the structural reorganization of hydrogen bond (H-bond) networks and dipole orientation realignment. Molecular dynamics simulations reveal that under the influence of pulsed EF, the confined water molecules undergo cooperative restructuring to maximize hydrogen bond formation through… More > Graphic Abstract

Haoyuan Jing¹, Zhongye Wu^1,*, Xiaoyang Jiang¹, Qingfen Ma²

Frontiers in Heat and Mass Transfer, Vol.23, No.2, pp. 463-478, 2025, DOI:10.32604/fhmt.2025.061750 - 25 April 2025

Abstract In the organic Rankine cycle, the refrigerant inevitably interacts with the lubricating oil. This study investigates the interaction mechanism between the fourth-generation refrigerant R1336mzz(Z) and the polyol ester (POE) which is a representative component of the lubricating oil, using molecular dynamics simulations. The research focuses on pentaerythritol ester (PEC) with medium to long chain lengths, specifically PEC9. Relevant parameters such as solubility parameters, diffusion coefficients, binding energies, and radial distribution functions were calculated to elucidate the interaction dynamics. The variation in solubility parameters suggests that the miscibility of PEC9 and R1336mzz(Z) diminishes as the number More > Graphic Abstract

Shuaijie Jiang¹, Zechen Zhou¹, Xiuli Wang¹, Wei Xu², Wenzhuo Guo¹, Qingjiang Xiang^1,*

FDMP-Fluid Dynamics & Materials Processing, Vol.21, No.3, pp. 471-491, 2025, DOI:10.32604/fdmp.2025.059878 - 01 April 2025

Abstract In nature, cavitation bubbles typically appear in clusters, engaging in interactions that create a variety of dynamic motion patterns. To better understand the behavior of multiple bubble collapses and the mechanisms of inter-bubble interaction, this study employs molecular dynamics simulation combined with a coarse-grained force field. By focusing on collapse morphology, local density, and pressure, it elucidates how the number and arrangement of bubbles influence the collapse process. The mechanisms behind inter-bubble interactions are also considered. The findings indicate that the collapse speed of unbounded bubbles located in lateral regions is greater than that of More >

Keyuan Chen¹, Xingkao Zhang¹, Li Ma¹, Jueyi Ye¹, Qi Qiu¹, Haoxiang Zhang¹, Ju Rong^1,*, Yudong Sui^1,*, Xiaohua Yu^1,2, Jing Feng¹

CMC-Computers, Materials & Continua, Vol.83, No.1, pp. 685-700, 2025, DOI:10.32604/cmc.2025.060713 - 26 March 2025

Abstract The deep potential (DP) is an innovative approach based on deep learning that uses ab initio calculation data derived from density functional theory (DFT), to create high-accuracy potential functions for various materials. Platinum (Pt) is a rare metal with significant potential in energy and catalytic applications, However, there are challenges in accurately capturing its physical properties due to high experimental costs and the limitations of traditional empirical methods. This study employs deep learning methods to construct high-precision potential models for single-element systems of Pt and validates their predictive performance in complex environments. The newly developed DP… More >

Denis S. Ryabov¹, Igor V. Kosarev^2,3, Daxing Xiong⁴, Aleksey A. Kudreyko⁵, Sergey V. Dmitriev^2,6,*

CMC-Computers, Materials & Continua, Vol.82, No.3, pp. 3797-3820, 2025, DOI:10.32604/cmc.2025.062079 - 06 March 2025

Abstract Molecular dynamics (MD) is a powerful method widely used in materials science and solid-state physics. The accuracy of MD simulations depends on the quality of the interatomic potentials. In this work, a special class of exact solutions to the equations of motion of atoms in a body-centered cubic (bcc) lattice is analyzed. These solutions take the form of delocalized nonlinear vibrational modes (DNVMs) and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals. The accuracy of the potentials can be checked by comparing the… More >

MOHAMMAD ABOHASSAN, MESFER MOHAMMAD AL SHAHRANI, SARAH KHALED ALOUDA, PRASANNA RAJAGOPALAN^*

Oncology Research, Vol.33, No.3, pp. 675-685, 2025, DOI:10.32604/or.2024.056256 - 28 February 2025

Abstract Background: The JAK2^V617F mutation plays a crucial part in the pathogenesis of myeloproliferative neoplasms (MPN), which includes polycythemia vera (PV), essential thrombocythemia (ET), and primary myelofibrosis (PMF) leading to aberrant proliferation and survival of hematopoietic cells. Alongside the challenges of drug resistance and side effects, identifying novel compounds that selectively target JAK2^V617F could provide more effective and safer therapeutic options for patients with MPNs. Materials and Methods: We employed computational approaches like high-throughput virtual screening, molecular dynamics simulations (MDS), and binding free energy calculations to identify inhibitors targeting wild and mutant JAK2 kinases. JAK2^V617F positive HEL, wild… More >