Yifan Liu¹, Dengpan Zhang^1,*, Jiayi Du¹, Deqing Mei¹, Yinnan Yuan²

Energy Engineering, Vol.123, No.7, 2026, DOI:10.32604/ee.2026.083105 - 18 June 2026

Abstract The hygroscopic growth of engine-emitted particulate matter in exhaust plumes is strongly influenced by surface wettability. In this study, molecular dynamics simulations were performed on biodiesel- and diesel-derived combustion-particle models constructed on a unified defective carbon framework to investigate wetting behavior under representative exhaust-plume temperature and humidity conditions. Under the reference condition of 333 K and a saturation ratio of 1.2, the equilibrium contact angles on smooth biodiesel, rough biodiesel, and rough diesel surfaces were 45.4°, 63.5°, and 95.5°, respectively. The trends in work of adhesion and interfacial hydrogen-bond statistics were consistent with the contact-angle… More > Graphic Abstract

Chellaiah Ayyanar, Sumit Pramanik^*

CMC-Computers, Materials & Continua, Vol.88, No.2, 2026, DOI:10.32604/cmc.2026.079080 - 15 June 2026

Abstract The potential of nontoxic elastomers like polydimethylsiloxane (PDMS) and bioceramic hydroxyapatite (HA) crystals has been demonstrated in numerous advanced applications. However, their crosslinking behavior in a composite system has not yet been modeled through simulation. Therefore, we employed a simulation-based approach to construct initial unit cell models of PDMS and HA, and for the first time, created PDMS-HA molecular structures using Materials Studio (MS) software. Molecular dynamics (MD) methods were applied to gain deeper insight into the structural framework and physical properties of PDMS, HA, and PDMS-HA composite. Equilibrium state via Forcite, physical, chemical, and thermal… More >

Junzhe Zhao^1,2, Wencan Zhu^1,3, Qiang Wang¹, Hui Chen², Yan Liu², Kaihong Zheng³, Zhibo Zhang^2,3,*

CMC-Computers, Materials & Continua, Vol.88, No.2, 2026, DOI:10.32604/cmc.2026.078880 - 15 June 2026

Abstract Vacancy defects in graphene are inevitably introduced during the fabrication of graphene-reinforced metal matrix composites through mechanical processing, chemical reactions, or in-service environmental exposure. Despite their prevalence, the precise atomic-scale impact of these vacancies on dislocation motion, strengthening mechanisms, and failure behavior remains incompletely understood. To address this gap, we employ molecular dynamics simulations to construct aluminum-graphene interface models featuring systematically varied vacancy defect concentrations, enabling a detailed investigation of dislocation–interface interactions and the underlying reinforcement and failure mechanisms under shear deformation. Compared to pristine graphene, interfaces containing vacancy defects exhibit significantly enhanced out-of-plane buckling… More >

Duo Li¹, Shuhao Kang¹, Yukun Liu², Yang Shen², Ruihan Li³, Yuhu Liu¹, Shujun Huang⁴, Xin Wu⁵, Huan Liu^2,*

CMC-Computers, Materials & Continua, Vol.88, No.1, 2026, DOI:10.32604/cmc.2026.078734 - 08 May 2026

Abstract Tungsten plays a critical role in semiconductor electrical interconnects, and a thorough understanding of its mechanical properties is essential for optimizing its processing and performance. However, few studies have explored the effect of grain refinement on the mechanical behavior of tungsten. The work indicates a phenomenological transition around ~7.3 nm within the tested grain-size range that governs the nanoindentation response of tungsten. To establish this, we performed molecular dynamics (MD) simulations of nanoindentation for different grain sizes and analyzed surface pile-up, elastic recovery, atomic displacement, loading force, hardness, stress/strain behavior, dislocation density, and dislocation evolution. More >

Farzana Yasmeen^1,#, Abdul Manan^1,#,*, Wook Kim¹, Sangdun Choi^1,2,*

Oncology Research, Vol.34, No.5, 2026, DOI:10.32604/or.2026.076072 - 22 April 2026

Abstract Objectives: Vascular endothelial growth factor receptor 2 (VEGFR2) is a critical therapeutic target in hepatocellular carcinoma (HCC) due to its role in angiogenesis and tumor progression. While several inhibitors are currently used, clinical utility is often limited by resistance and adverse effects, necessitating the discovery of novel therapeutic agents. The aim of this study was to identify and characterize novel, highly effective VEGFR2 inhibitors using an integrated computational pipeline to advance the development of new HCC treatments. Methods: A comprehensive dataset from the ChEMBL database was curated and standardized for Quantitative Structure-Activity Relationship (QSAR) modeling.… More > Graphic Abstract

Xue Wang^1,2, Cen Yang¹, Yonghang Wang¹, Mingming Wang^1,3, Ying Chen⁴, Ping Li^1,*

CMC-Computers, Materials & Continua, Vol.87, No.3, 2026, DOI:10.32604/cmc.2026.077868 - 09 April 2026

Abstract Tungsten-copper laminated composites are promising materials for high heat-flux applications, but their performance is often limited by interfacial instability caused by the thermal-mechanical mismatch between tungsten and copper. In this study, W/W-30Cu/CuCrZr three-layer composites are fabricated by high-pressure torsion (HPT) processing. Experimental characterization and molecular dynamics (MD) simulations are used to systematically investigate the influence of HPT process parameters and intermediate-layer composition on the evolution of microstructure and mechanical properties. HPT processing significantly refines the grains of the W-xCu composites and enhances their homogeneity. After applying 15 revolutions of HPT on W-30Cu composites, the crystallite… More >

Wenchao Shi¹, Tao Wei², Chuan Yang³, Qichao Fan³, Hongxi Liu⁴, Bin Shao^5,*, Peng Jing^4,*

CMC-Computers, Materials & Continua, Vol.87, No.2, 2026, DOI:10.32604/cmc.2026.075293 - 12 March 2026

Abstract Enhancing the strength of nanotwinned aluminum (Al) is essential for the development of next-generation high-end chip technology. To better understand the detwinning behavior of nanotwinned Al under conditions with no resolved shear stress acting on the twin boundaries, we conducted molecular dynamics simulations of uniaxial tensile deformation in nanotwinned single-crystal Al at room temperature. Detwinning is observed only when the twin boundary spacing is 7.01 Å. At larger spacings, twin boundaries remain parallel to the loading direction, with no rotation or bending, indicating negligible migration. Detwinning is triggered by localized stress from dislocation interactions, with More >

Evgenii V. Fomin^1,2, Ilya A. Bryukhanov¹, Natalya A. Grachyova², Alexander E. Mayer^2,*

CMC-Computers, Materials & Continua, Vol.87, No.1, 2026, DOI:10.32604/cmc.2026.071952 - 10 February 2026

Abstract It is well known that aluminum and copper exhibit structural phase transformations in quasi-static and dynamic measurements, including shock wave loading. However, the dependence of phase transformations in a wide range of crystallographic directions of shock loading has not been revealed. In this work, we calculated the shock Hugoniot for aluminum and copper in different crystallographic directions ([100], [110], [111], [112], [102], [114], [123], [134], [221] and [401]) of shock compression using molecular dynamics (MD) simulations. The results showed a high pressure (>160 GPa for Cu and >40 GPa for Al) of the FCC-to-BCC transition.… More >

Alexander V. Savin^1,2, Elena A. Korznikova^3,4, Sergey V. Dmitriev^5,*

CMC-Computers, Materials & Continua, Vol.86, No.2, pp. 1-20, 2026, DOI:10.32604/cmc.2025.072786 - 09 December 2025

Abstract Due to their chiral structure, carbon nanosprings possess unique properties that are promising for nanotechnology applications. The structural transformations of carbon nanosprings in the form of spiral macromolecules derived from planar coronene and kekulene molecules (graphene helicoids and spiral nanoribbons) are analyzed using molecular dynamics simulations. The interatomic interactions are described by a force field including valence bonds, bond angles, torsional and dihedral angles, as well as van der Waals interactions. While the tension/compression of such nanosprings has been analyzed in the literature, this study investigates other modes of deformation, including bending and twisting. Depending… More >

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 >