Computational modelling of articular joints with biphasic cartilage: recent advances, challenges and opportunities.

Biphasic models have been widely used to simulate the time-dependent biomechanical response of soft tissues. Modelling techniques of joints with biphasic weight-bearing soft tissues have been markedly improved over the last decade, enhancing our understanding of the function, degenerative mechanism and outcomes of interventions of joints. This paper reviews the recent advances, challenges and opportunities in computational models of joints with biphasic weight-bearing soft tissues. The review begins with an introduction of the function and degeneration of joints from a biomechanical aspect. Different constitutive models of articular cartilage, in particular biphasic materials, are illustrated in the context of the study of contact mechanics in joints. Approaches, advances and major findings of biphasic models of the hip and knee are presented, followed by a discussion of the challenges awaiting to be addressed, including the convergence issue, high computational cost and inadequate validation. Finally, opportunities and clinical insights in the areas of subject-specific modeling and tissue engineering are provided and discussed.

Decoding the Pathway-Dependent Self-Assembly of Polymer-Grafted Nanoparticles by Ligand Crystallization.

Functional metamaterials can be constructed by assembling nanoparticles (NPs) into well-ordered structures, which show fascinating properties at different length scales. Using polymer-grafted NPs (PGNPs) as a building block, flexible composite metamaterials can be obtained, of which the structure is significantly affected by the property of polymer ligands. Here, it is demonstrated that the crystallization of polymer ligands determines the assembly behavior of NPs and reveal a pathway-dependent self-assembly of PGNPs into different metastructures in solution. By changing the crystallization degree of polymer ligands, the arrangement structure of NPs can be tailored. When the polymer ligands highly crystallize, the PGNPs assemble into diamond-shaped platelets, in which the NPs arrange disorderedly. When the polymer ligands lowly crystallize, the PGNPs assemble into highly ordered 3D superlattices, in which the NPs pack into a body-centered-cubic structure. The structure transformation of PGNP assemblies can be achieved by thermal annealing to regulate the crystallization of polymer ligands. Interestingly, the diamond-shaped platelets remain "living" for seeded epitaxial growth of newly added crystalline species. This work demonstrates the effects of ligand crystallization on the crystallization of NP, providing new insights into the structure regulation of metamaterials.

[Effect of prosthetic joint line installation height errors on insert wear in unicompartmental knee arthroplasty].

The clinical performance and failure issues are significantly influenced by prosthetic malposition in unicompartmental knee arthroplasty (UKA). Uncertainty exists about the impact of the prosthetic joint line height in UKA on tibial insert wear. In this study, we combined the UKA musculoskeletal multibody dynamics model, finite element model and wear model to investigate the effects of seven joint line height cases of fixed UKA implant on postoperative insert contact mechanics, cumulative sliding distance, linear wear depth and volumetric wear. As the elevation of the joint line height in UKA, the medial contact force and the joint anterior-posterior translation during swing phase were increased, and further the maximum von Mises stress, contact stress, linear wear depth, cumulative sliding distance, and the volumetric wear also were increased. Furthermore, the wear area of the insert gradually shifted from the middle region to the rear. Compared to 0 mm joint line height, the maximum linear wear depth and volumetric wear were decreased by 7.9% and 6.8% at -2 mm joint line height, and by 23.7% and 20.6% at -6 mm joint line height, the maximum linear wear depth and volumetric wear increased by 10.7% and 5.9% at +2 mm joint line height, and by 24.1% and 35.7% at +6 mm joint line height, respectively. UKA prosthetic joint line installation errors can significantly affect the wear life of the polyethylene inserted articular surfaces. Therefore, it is conservatively recommended that clinicians limit intraoperative UKA joint line height errors to -2-+2 mm.

The novel magnesium-titanium hybrid cannulated screws for the treatment of vertical femoral neck fractures: Biomechanical evaluation.

Background: Conventional cannulated screws are commonly used for internal fixation in the treatment of vertical femoral neck fractures. However, the noticeably high rates of undesirable outcomes such as nonunion, malunion, avascular necrosis, and fixation failure still troubled the patients and surgeons. It is urgent to develop new cannulated screws to improve the above clinical problems. The purpose of this study was to design a novel magnesium-titanium hybrid cannulated screw and to further evaluate its biomechanical performance for the treatment of vertical femoral neck fractures. Methods: A novel magnesium-titanium hybrid cannulated screw was designed, and the conventional titanium cannulated screw was also modeled. The finite element models for vertical femoral neck fractures with magnesium-titanium hybrid cannulated screws and conventional cannulated screws were respectively established. The hip joint contact force during walking gait calculated by a subject-specific musculoskeletal multibody dynamics model, was used as loads and boundary conditions for both finite element models. The stress and displacement distributions of the cannulated screws and the femur, the micromotion of the fracture surfaces of the femoral neck, and the overall stiffness were calculated and analyzed using finite element models. The biomechanical performance of the Magnesium-Titanium hybrid cannulated screws was evaluated. Results: The maximum stresses of the magnesium-titanium hybrid cannulated screws and the conventional cannulated screws were 451.5 â€‹MPa and 476.8 â€‹MPa, respectively. The maximum stresses of the femur with the above different cannulated screws were 140.3 â€‹MPa and 164.8 â€‹MPa, respectively. The maximum displacement of the femur with the hybrid cannulated screws was 6.260 â€‹mm, lower than the femur with the conventional cannulated screws, which was 7.125 â€‹mm. The tangential micromotions in the two orthogonal directions at the fracture surface of the femoral neck with the magnesium-titanium hybrid cannulated screws were comparable to those with the conventional cannulated screws. The overall stiffness of the magnesium-titanium hybrid cannulated screw system was 490.17 â€‹N/mm, higher than that of the conventional cannulated screw system, which was 433.92 â€‹N/mm. Conclusion: The magnesium-titanium hybrid cannulated screw had superior mechanical strength and fixation stability for the treatment of the vertical femoral neck fractures, compared with those of the conventional cannulated screw, indicating that the magnesium-titanium hybrid cannulated screw has great potential as a new fixation strategy in future clinical applications.The translational potential of this article: This study highlights an innovative design of the magnesium-titanium hybrid cannulated screw for the treatment of vertical femoral neck fractures. The novel magnesium-titanium hybrid cannulated screw not only to provide sufficient mechanical strength and fixation stability but also to contribute to the promotion of fracture healing, which could provide a better treatment for the vertical femoral neck fractures, beneficially reducing the incidence of nonunion and reoperation rates.

[Musculoskeletal multibody dynamics investigation for the different medial-lateral installation position of the femoral component in unicompartmental knee arthroplasty].

The surgical installation accuracy of the components in unicompartmental knee arthroplasty (UKA) is an important factor affecting the joint function and the implant life. Taking the ratio of the medial-lateral position of the femoral component relative to the tibial insert (a/A) as a parameter, and considering nine installation conditions of the femoral component, this study established the musculoskeletal multibody dynamics models of UKA to simulate the patients' walking gait, and investigated the influences of the medial-lateral installation positions of the femoral component in UKA on the contact force, joint motion and ligament force of the knee joint. The results showed that, with the increase of a/A ratio, the medial contact force of the UKA implant was decreased and the lateral contact force of the cartilage was increased; the varus rotation, external rotation and posterior translation of the knee joint were increased; and the anterior cruciate ligament force, posterior cruciate ligament force and medial collateral ligament force were decreased. The medial-lateral installation positions of the femoral component in UKA had little effect on knee flexion-extension movement and lateral collateral ligament force. When the a/A ratio was less than or equalled to 0.375, the femoral component collided with the tibia. In order to prevent the overload on the medial implant and lateral cartilage, the excessive ligament force, and the collision between the femoral component and the tibia, it is suggested that the a/A ratio should be controlled within the range of 0.427-0.688 when the femoral component is installed in UKA. This study provides a reference for the accurate installation of the femoral component in UKA.

Conformity design can change the effect of tibial component malrotation on knee biomechanics after total knee arthroplasty.

BACKGROUND: Component alignment is essential to improve knee function and survival in total knee arthroplasty. However, it is still unclear whether the conformity design of tibiofemoral component can mitigate abnormal knee biomechanics caused by component malrotation. The purpose of this study was to investigate whether the sagittal/coronal conformity design of the tibial component could change the effect of the tibial component malrotation on knee biomechanics in total knee arthroplasty. METHODS: A developed patient-specific musculoskeletal multi-body dynamics model of total knee arthroplasty was used to investigate the effects of the sagittal/coronal conformity of the tibial component on knee contact forces and kinematics caused by tibial component malrotation during the walking gait. FINDINGS: Medial and lateral contact forces, internal-external rotation, and anterior-posterior translation were significantly affected by tibial component malrotation after total knee arthroplasty during the walking gait. The lower sagittal conformity of the tibial component can mitigate the abnormal internal-external rotation caused by tibial component malrotation in total knee arthroplasty, the higher coronal conformity of the tibial component can mitigate the abnormal medial-lateral translation caused by tibial component malrotation in total knee arthroplasty. INTERPRETATION: This study highlights the importance of the tibiofemoral conformity designs on knee biomechanics caused by component malrotation in total knee arthroplasty. The optimization of the tibiofemoral conformity designs should be thoroughly considered in the design of new implants and in the planning of surgical procedures.

Articular geometry can affect joint kinematics, contact mechanics, and implant-bone micromotion in total ankle arthroplasty.

Implant loosening and bearing surface wear remain the most common failure problems of total ankle arthroplasty (TAA). One of the main factors leading to these problems is the nonphysiologic design of articular surfaces. The goals of this study were to reveal the effects of the anatomical medial-lateral borders height differences, coronal and sagittal radii on the joint kinematics, contact mechanics, and implant-bone micromotion in TAA. A previously developed and validated musculoskeletal (MSK) multibody dynamics (MBD) modeling method of TAA based on AnyBody generic MSK MBD model (five simulations for each implant) was used by combining with a finite element analysis. Five ankle implant models with different articular surface morphologies were created according to the anatomic characteristics of Chinese measurement data, marked as Implant A to E. The total ankle forces and motions during walking simulation were predicted by MSK MBD models and the contact mechanics of the bearing surface and the micromotion of the implant-bone interface of TAA were predicted by FE models. Compared with Implant A, the internal-external rotation in Implant E increased by 12.14%, the maximum of anterior-posterior translation in Implant E increased by 5.62%, the maximum reduction of tibial micromotion in Implant E was 59.98%, and for talar, micromotion was 15.36%. The ankle implant with similar anatomic articular surface has the potential to allow patients to recover better motions and reduce the risk of early loosening. This study would provide design guidance for the development of new ankle implants and further advance the development of TAA. Clinical Significance: This study promoted the improvement of ankle implant design and made contributions to improve the service life of ankle implant and patient satisfaction.

Prediction of knee biomechanics with different tibial component malrotations after total knee arthroplasty: conventional machine learning vs. deep learning.

The precise alignment of tibiofemoral components in total knee arthroplasty is a crucial factor in enhancing the longevity and functionality of the knee. However, it is a substantial challenge to quickly predict the biomechanical response to malrotation of tibiofemoral components after total knee arthroplasty using musculoskeletal multibody dynamics models. The objective of the present study was to conduct a comparative analysis between a deep learning method and four conventional machine learning methods for predicting knee biomechanics with different tibial component malrotation during a walking gait after total knee arthroplasty. First, the knee contact forces and kinematics with different tibial component malrotation in the range of ±5° in the three directions of anterior/posterior slope, internal/external rotation, and varus/valgus rotation during a walking gait after total knee arthroplasty were calculated based on the developed musculoskeletal multibody dynamics model. Subsequently, deep learning and four conventional machine learning methods were developed using the above 343 sets of biomechanical data as the dataset. Finally, the results predicted by the deep learning method were compared to the results predicted by four conventional machine learning methods. The findings indicated that the deep learning method was more accurate than four conventional machine learning methods in predicting knee contact forces and kinematics with different tibial component malrotation during a walking gait after total knee arthroplasty. The deep learning method developed in this study enabled quickly determine the biomechanical response with different tibial component malrotation during a walking gait after total knee arthroplasty. The proposed method offered surgeons and surgical robots the ability to establish a calibration safety zone, which was essential for achieving precise alignment in both preoperative surgical planning and intraoperative robotic-assisted surgical navigation.

[Design and biomechanical analysis of a self-force source power-assisted knee orthotics actuated by liquid spring].

A micro silicone oil liquid spring was designed and manufactured in this article. The performance of the liquid spring was studied by simulation analysis and mechanical test. A self-force source power-assisted knee orthosis was designed based on the liquid spring. This power-assisted knee orthosis can convert the kinetic energy of knee flexion into the elastic potential energy of liquid spring for storage, and release elastic potential energy to generate assisted torque which drives the knee joint for extension. The results showed that the average maximum reset force of the liquid spring was 1 240 N, and the average maximum assisted torque for the knee joint was 29.8 N·m. A musculoskeletal multibody dynamic model was used to analyze the biomechanical effect of the knee orthosis on the joint during knee bending (90°knee flexion). The results showed that the power-assisted knee orthosis could effectively reduce the biomechanical load of the knee joint for the user with a body weight of 80 kg. The maximum forces of the femoral-tibial joint force, patellar-femoral joint force, and quadriceps-ligament force were reduced by 24.5%, 23.8%, and 21.2%, respectively. The power-assisted knee orthosis designed in this article provides sufficient assisted torque for the knee joint. It lays a foundation for the subsequent commercial application due to its small size and lightweight.

[Rapid femur modeling method based on statistical shape model].

The geometric bone model of patients is an important basis for individualized biomechanical modeling and analysis, formulation of surgical planning, design of surgical guide plate, and customization of artificial joint. In this study, a rapid three-dimensional (3D) reconstruction method based on statistical shape model was proposed for femur. Combined with the patient plain X-ray film data, rapid 3D modeling of individualized patient femur geometry was realized. The average error of 3D reconstruction was 1.597-1.842 mm, and the root mean square error was 1.453-2.341 mm. The average errors of femoral head diameter, cervical shaft angle, offset distance and anteversion angle of the reconstructed model were 0.597 mm, 1.163°, 1.389 mm and 1.354°, respectively. Compared with traditional modeling methods, the new method could achieve rapid 3D reconstruction of femur more accurately in a shorter time. This paper provides a new technology for rapid 3D modeling of bone geometry, which is helpful to promote rapid biomechanical analysis for patients, and provides a new idea for the selection of orthopedic implants and the rapid research and development of customized implants.

[Musculoskeletal multibody dynamics investigation of posterior-stabilized total knee prosthesis].

Posterior-stabilized total knee prostheses have been widely used in orthopedic clinical treatment of knee osteoarthritis, but the patients and surgeons are still troubled by the complications, for example severe wear and fracture of the post, as well as prosthetic loosening. Understanding the in vivo biomechanics of knee prostheses will aid in the decrease of postoperative prosthetic revision and patient dissatisfaction. Therefore, six different designs of posterior-stabilized total knee prostheses were used to establish the musculoskeletal multibody dynamics models of total knee arthroplasty respectively, and the biomechanical differences of six posterior-stabilized total knee prostheses were investigated under three simulated physiological activities: walking, right turn and squatting. The results showed that the post contact forces of PFC Sigma and Scorpio NGR prostheses were larger during walking, turning right, and squatting, which may increase the risk of the fracture and wear as well as the early loosening. The post design of Gemini SL prosthesis was more conductive to the knee internal-external rotation and avoided the edge contact and wear. The lower conformity design in sagittal plane and the later post-cam engagement resulted in the larger anterior-posterior translation. This study provides a theoretical support for guiding surgeon selection, improving posterior-stabilized prosthetic design and reducing the prosthetic failure.

Comparison of joint load, motions and contact stress and bone-implant interface micromotion of three implant designs for total ankle arthroplasty.

BACKGROUND AND OBJECTIVE: Loosening and wear are still the main problems for the failure of total ankle arthroplasty, which are closely related to the micromotion at the bone-implant interface and the contact stress and joint motions at the articular surfaces. Implant design is a key factor to influence the ankle force, motions, contact stress, and bone-implant interface micromotion. The purpose of this study is to evaluate the differences in these parameters of INBONE II, INFINITY, and a new anatomic ankle implant under the physiological walking gait of three patients. METHODS: This was achieved by using an in-silico simulation framework combining patient-specific musculoskeletal multibody dynamics and finite element analysis. Each implant was implanted into the musculoskeletal multibody dynamics model, respectively, which was driven by the gait data to calculate ankle forces and motions. These were then used as the boundary conditions for the finite element model, and the contact stress and the bone-implant interface micromotions were calculated. RESULTS: The total ankle contact forces were not significantly affected by articular surface geometries of ankle implants. The range of motion of the ankle joint implanted with INFINITY was a little larger than that with INBONE II. The anatomic ankle implant design produced a greater range of motion than INBONE II, especially the internal-external rotation. The fixation design of INFINITY achieved lower bone-implant interface micromotion compared with INBONE II. The anatomic ankle implant design produced smaller contact stress with no evident edge contact and a smaller tibia-implant interface micromotion. In addition, significant differences in the magnitudes and tendencies of total ankle contact forces and motions among different patients were found. CONCLUSIONS: The articular surface geometry of ankle implants not only affected the ankle motions and contact stress distribution but also affected the bone-implant interface micromotions. The anatomic ankle implant had good performance in recovering ankle joint motion, equalizing contact stress, and reducing bone-implant interface micromotion. INFINITY's fixation design could achieve smaller bone-implant interface micromotion than INBONE II.

Simultaneous removal of Sb(III) and Sb(V) from mining wastewater by reduced graphene oxide/bimetallic nanoparticles.

Antimony (Sb) contamination is a significant environmental issue in mining impacted areas, where the use of nanomaterials to remove such metalloid species has attracted much research attention. In this study, the simultaneous removal of Sb(III) and Sb(V) was investigated using a reduced graphene oxide/Fe/Ni (rGO-Fe/Ni NPs) composite. Compared to rGO alone the composite exhibited enhanced removal efficiency. For rGO-Fe/Ni NPs the maximum Sb(III) and Sb(V) adsorption capacities were 2.00 and 1.41 mg·g-1, respectively, compared to 1.70 and 1.02 mg·g-1 for Sb(III) and Sb(V), respectively, when using rGO only. This indicated that Fe/Ni enhanced the simultaneous removal of Sb(III) and Sb(V). Advanced characterization via SEM and XPS before and after exposure to Sb indicated that both Sb(III) and Sb(V) were adsorbed on to the surface of rGO-Fe/Ni NPs, followed by oxidation of Sb(III) to Sb(V). Adsorption and oxidation kinetics both conformed to pseudo-second order models, where the mechanism for the simultaneous removal of Sb(III) and Sb(V) by rGO-Fe/Ni NPs involved a combination of both adsorption and oxidation. Moreover, the practical adsorption capacity of rGO-Fe/Ni was not limited to Sb, since in a real mining wastewater; containing a mixture of metal(loid)s, while rGO-Fe/Ni exhibited a Sb adsorption capacity of 1.59 mg·g-1, it also exhibited similar adsorption capacities for As (2.61 mg·g-1), Pb (2.41 mg·g-1), and Cd (1.25 mg·g-1). The composite was also highly reusable with a removal efficiency for Sb(III) as high as 72.7% after 4 cycles of use. Thus, rGO-Fe/Ni NPs has significant potential for the practical removal of Sb species and other heavy metal(loid)s in mining impacted wastewaters.

Anatomic ankle implant can provide better tibiotalar joint kinematics and loading.

Restoration of ankle kinematic functions is the major objective following total ankle arthroplasty (TAA). However, the clinical results of traditional ankle implants are still unsatisfactory. Anatomic ankle implant may provide better ankle kinematic functions and load distribution. In this study, the biomechanical performances between two potential anatomic ankle implants and a commercial INBONE II implant were compared using a previously developed patient-specific musculoskeletal multibody dynamics model during walking. Furthermore, the effects of the different height differences between the medial and lateral borders on the ankle biomechanics and kinematics were also investigated. Significant improvements in kinematic functions especially in internal-external rotation and inversion-eversion, and in load balance between the medial and lateral contacts of the two anatomic ankle implants were observed, as compared to the INBONE II ankle implant. The design of anatomic ankle implant with the medial peak higher than the lateral peak had better performance in restoring the internal-external rotation and balancing the medial and lateral contact forces. The kinematics and loads were not sensitive to the height difference for the anatomic ankle implant with medial border higher than lateral border. The anatomic articular surface design of artificial ankle implant can provide better tibiotalar joint kinematics and loading, therefore, anatomic ankle implant should be considered in the future implant design and surgical procedures.

Effect of components mal-alignment on biomechanics in fixed unicompartmental knee arthroplasty using multi-body dynamics model during a walking cycle.

Aberrant knee biomechanical environment caused by the component mal-alignment of unicompartmental knee arthroplasty (UKA) could lead to knee pain and even early prosthetic failure. This study aims at quantifying the effects of the coronal mal-alignment of femoral and tibial components on biomechanics of knee joint during walking. A subject-specific musculoskeletal multibody model of UKA was established based on a model validated in our previous study. In this model, both of femoral and tibial components were re-aligned with the coronal angle ranging from 9° of varus to 9° of valgus at 3° increment, respectively. It was shown that the valgus mal-alignment of femoral component and the varus mal-alignment of tibial component caused a clearly increased trend in the contact force and valgus rotation of tibiofemoral joint, and in the medial collateral ligament and anterior cruciate ligament force, with the most remarkable alterations in the 9° condition. However, component mal-alignment had no effect on the biomechanical environment of patellofemoral joint. It is then advisable that surgeons should be concerned with coronal component position on UKA because of adverse biomechanical effects. Specifically, more than 9° of mal-alignment could lead to more detrimental effects.

Reconstruction of severe acetabular bone defects with porous metal augment in total hip arthroplasty: A finite element analysis study.

This study aims to evaluate the reconstructive stability for Paprosky III acetabular defects after total hip arthroplasty using three different reconstruction strategies with trabecular metal (TM) augments. The acetabular bone defects examined were located in the ilium, the sciatic ramus and the pubic ramus. Different scenarios of acetabular reconstructions were simulated, including the non-reconstruction model (NRM), the complete reconstruction model (CRM), the two-point reconstruction model (TRM) and the superior edge reconstruction model (SRM). A primary hip replacement model (HRM) was also investigated to compare the initial stability with different reconstruction models. The gait cycle was incorporated in the model to investigate the dynamic variation within the contact mechanics parameters. By comparing the SRM and the TRM, the acetabular cup translation was more pronounced when the superior defect on the acetabulum remained unfixed. Comparison of the acetabular cup displacement and the interface micromotion of both HRM and CRM demonstrated that the prosthetic implant provided good support for the reconstructed acetabulum. With the use of a press-fit cup, the cup displacement was reduced remarkably, while its Von-Mises stress increased significantly. The results show that the CRM was the best reconstruction option. In terms of acetabular defects, future improvements should focus on the reconstructive stability in stress concentration areas, to ensure no significant stress-shielding or other factors contributing to loosening of the prosthesis.

Effect of Rotator Cuff Deficiencies on Muscle Forces and Glenohumeral Contact Force After Anatomic Total Shoulder Arthroplasty Using Musculoskeletal Multibody Dynamics Simulation.

Anatomic total shoulder arthroplasty (ATSA) is widely used to treat the diseases of the glenohumeral (GH) joint. However, the incidence of rotator cuff tears after ATSA increases during follow-up. The effects of rotator cuff deficiencies after ATSA on the biomechanics of the GH joint are to be investigated. In this study, a musculoskeletal multibody dynamics model of ATSA was established using a force-dependent kinematics (FDK) method. The biomechanical effects were predicted during arm abduction under different rotator cuff deficiencies. The deltoid forces were increased under the rotator cuff deficiencies, the maximum deltoid forces were increased by 36% under the subscapularis deficiency and by 53% under the supraspinatus, infraspinatus, subscapularis, and teres minor deficiencies. The maximum GH contact forces were decreased by 11.3% under supraspinatus and infraspinatus deficiencies but increased by 24.8% under subscapularis deficiency. The maximum subscapularis force was decreased by 17% under only infraspinatus tear during arm abduction. The results suggested that the changes in the biomechanics of the GH joint induced by rotator cuff deficiencies after ATSA increase the deltoid muscle energy expenditure and joint instability, which result in postoperative less satisfactory clinical outcomes. The changes in rotator cuff muscle forces deserve more attention for understanding the evolution of rotator cuff tear after ATSA.

Revealing the dynamic adsorption and diffusion of peptide amphiphile on supported lipid bilayer by single molecule experiment and simulation.

Dynamic adsorption and diffusion of peptide amphiphiles (PAs) with different numbers of alkyl tails on supported lipid bilayers (SLBs) were investigated by single molecule tracking experiment and molecule dynamic simulation. Experimental results show two distinct populations of PAs with different residence time. Residence time of adsorbed PAs increases with the increase of the alkyl tails, whereas diffusion coefficient monotonically decreases with rising the number of alkyl tails and also decreases with increasing the mobility of SLBs. All-atom molecule dynamic simulation results prove that the adsorption and diffusion of PAs on SLB surface are mainly determined by interactions between PAs and SLBs and also the intrinsic mobility of PAs in aqueous solution. The electrostatic interactions and the mobility of PAs are two dominated but contradictory coefficients for the adsorption and diffusion of PAs. By increasing the alkyl tails, the mobility of PAs decreases while the electrostatic property does not change significantly, resulting in the increase of residence time and decrease of diffusivity of PAs. Additionally, for the PAs with large number of alkyl tails (≥ 3 alkyl tails), steric hindrance of alkyl tails leads to the decrease of adsorption probability of PAs on SLB surface. These findings lay the groundwork for guiding the design of PAs with high cell affinity, potentially useful for efficient drug delivery.