A Novel Screw Modeling Approach to Study the Effects of Screw Parameters on Pullout Strength.

Screw loosening remains a prominent problem for osteoporotic patients undergoing pedicle screw fixation surgeries and is affected by screw parameters (e.g., diameter, pitch, and thread angle). However, the individual and interactive effects of these parameters on screw fixation are not fully understood. Furthermore, the current finite element modeling of a threaded screw is less computationally efficient. To address these issues, we (1) explored a novel "simulated threaded screw" approach (virtual threads assigned to the contact elements of a simplified screw) and compared its performance with threaded and simplified screws, and (2) examined this approach the individual and interactive effects of altering screw diameter (5.5-6.5 mm), pitch (1-2 mm) and half-thread angle (20-30 deg) on pullout strength of normal vertebrae. Results demonstrated that the "simulated threaded screw" approach equivalently predicted pullout strength compared to the "threaded screw" approach (R2 = 0.99, slope = 1). We further found that the pullout strength was most sensitive to the change in screw diameter, followed by thread angle, pitch, and interactions of diameter*pitch or diameter*angle. In conclusion, the "simulated threaded screw" approach can achieve the same predictive capability compared to threaded modeling of the screw. The current findings may serve as useful references for planning of screw parameters, so as to improve the complication of screw loosening.

Biomechanical CT-computed bone strength predicts the risk of subsequent vertebral fracture.

Following primary fractures and percutaneous kyphoplasty (PKP), patients have a high risk of incurring a subsequent vertebral fracture (SVF). Given that SVF is a consequence of mechanical deterioration of the vertebra, we sought to examine whether vertebral strength derived from QCT-based finite element analysis (i.e., BCT) can predict the risk of SVF. Sixty-six patients who underwent PKP were categorized into two groups: control or non-SVF group (age: 70 ± 7 years; n = 40) and SVF group (age: 69 ± 8 years; n = 26). BCT was performed on L4 or L3 vertebrae to noninvasively measure vertebral strength. Vertebral strength was also estimated based upon the geometry and material properties of the vertebra. Additionally, trabecular volumetric bone mineral density (vBMD) and L1 Hounsfield unit (HU) were measured. t-Test, χ2 test or Mann Whitney U test were used to compare differences in these parameters between the two groups. The predictive abilities of BCT strength and other measured parameters were evaluated using the receiver operating characteristic (ROC) analysis. Results showed no significant difference in either vBMD or L1 HU between the control and SVF groups (p > 0.05), whereas BCT-computed and estimated vertebral strength values were significantly reduced by 33 % and 24 % for the SVF group relative to the non-SVF group, respectively. ROC curve indicated that BCT strength had the largest area under the curve, compared to other parameters. These results suggest that BCT-computed vertebral strength may serve as a surrogate for assessing risk of SVF.

Mechanical testing and biomechanical CT analysis to assess vertebral flexion strength of Chinese cadavers.

Biomechanical CT (BCT), i.e., quantitative computed tomography-based finite element analysis (QCT-FEA), promises an improved technique over bone mineral density (BMD) in predicting bone strength and the risk of osteoporotic vertebral fractures. However, most of the BCT models only consider a uniform compressive loading condition and they have not been validated for Chinese subjects. This study examined the ability of BCT to predict wedge fracture-related vertebral flexion strength in a cohort of Chinese cadaveric vertebrae. Twelve human vertebrae were scanned with dual energy X-ray absorptiometry (DXA) and QCT to measure areal and volumetric BMD, respectively. To produce wedge fractures, the cadaveric vertebrae were experimentally loaded until failure under a 15° flexion. Vertebral flexion stiffness and strength were measured from the force-displacement curve. Voxel-based heterogeneous FE models of the vertebrae were created and virtually tested in uniform compression and 15° flexion to compute compressive and flexion strength (and stiffness), respectively. The predictions of vertebral flexion strength with BMD or BCT measures were evaluated with linear regression analyses. Results showed weak correlations between experimentally-measured flexion strength vs. DXA-aBMD (R2 = 0.26) or QCT-vBMD (R2 = 0.39). However, there were strong correlations between experimentally-measured flexion strength vs. BCT-computed vertebral strength under either flexion (R2 = 0.71) or compression (R2 = 0.70) loading conditions, although flexion reduced the BCT-computed vertebral strength by 9.2%. These results suggest that, regardless of whether a uniform compression or a flexion loading is simulated, BCT can predict in vitro vertebral flexion strength better than BMD.

Experimental testing and biomechanical CT analysis of Chinese cadaveric vertebrae with different modeling approaches.

Osteoporosis is characterized by reduced bone strength predisposing to an increased risk of fracture. Biomechanical computed tomography (BCT), predicting bone strength via CT-based finite element analysis (FEA), is now clinically available in the USA for diagnosing osteoporosis or assessing fracture risk. However, it has not been previously validated using a cohort of only Chinese subjects. Additionally, the effect of various modeling approaches on BCT outcomes remains elusive. To address these issues, we performed DXA and QCT scanning, compression testing, and BCT analyses on thirteen vertebrae derived from Chinese donors. Three BCT models were created (voxBCT and tetBCT: voxel-based and tetrahedral element-based FE models generated by a commercial software; matBCT: tetrahedral element-based FE model generated by a custom MATLAB program). BCT-computed outcomes were compared with experimental measures or between different BCT models. Results showed that, DXA-measured areal bone mineral density (aBMD) showed weak correlations with experimentally-measured vertebral stiffness (R2 = 0.28) and strength (R2 = 0.34). Compared to DXA-aBMD, BCT-computed stiffness provided improved correlations with experimentally-measured stiffness (voxBCT: R2 = 0.82; tetBCT: R2 = 0.77; matBCT: R2 = 0.76) and strength (voxBCT: R2 = 0.55; tetBCT: R2 = 0.57; matBCT: R2 = 0.53); BCT-computed mechanical parameters (stiffness, stress and strain) of the three different models were highly correlated with each other, with coefficient of determination (R2) values of 0.89-0.98. These results, based on a cohort of Chinese vertebral cadavers, suggest that BCT is superior over aBMD to consistently predict vertebral mechanical characteristics, regardless of the modeling approaches of choice.

Heavy N+ ion transfer in doubly charged N2Ar van der Waals cluster.

Van der Waals clusters are weakly bound atomic/molecular systems and are an important medium for understanding micro-environmental chemical phenomena in bio-systems. The presence of neighboring atoms may open channels otherwise forbidden in isolated atoms/molecules. In hydrogen-bond clusters, proton transfer plays a crucial role, which involves mass and charge migration over large distances within the cluster and results in its fragmentation. Here we report an exotic transfer channel involving a heavy N+ ion observed in a doubly charged cluster produced by 1 MeV Ne8+ ions: (N2Ar)2+→N++NAr+. The neighboring Ar atom decreases the [Formula: see text] barrier height and width, resulting in significant shorter lifetimes of the metastable molecular ion state [Formula: see text]([Formula: see text]). Consequently, the breakup of the covalent N+-N+ bond, the tunneling out of the N+ ion from the [Formula: see text] potential well, as well as the formation of an N-Ar+ bound system take place almost simultaneously, resulting in a Coulomb explosion of N+ and NAr+ ion pairs.

Dissociation of [HCCH]2+ to H2+ and C2+: a benchmark reaction involving H migration, H-H combination, and C-H bond cleavage.

We report the formation of H2+ and C2+ from dissociation of acetylene induced by α-particle irradiation. The unusual dissociation channel [C2H2]2+ → H2+ + C2+ is unambiguously identified by measuring the time-of-flight of both fragmented ions in coincidence. Our quantum chemical calculation confirms the existence of this dissociation pathway. It shows that [HCCH]2+ is firstly populated to the 3Π excited electronic state, followed by acetylene-vinylidene isomerization, and finally the vinylidene-like intermediate dissociates to H2+ and C2+. This dissociation channel is the simplest prototypical reaction involving H migration, H-H combination, and C-H bond cleavage. The current study plays an important role for understanding the H2+/H3+ formation reactions from organic di-cations in an interstellar medium.

Damaging Intermolecular Energy and Proton Transfer Processes in Alpha-Particle-Irradiated Hydrogen-Bonded Systems.

Although the biological hazard of alpha-particle radiation is well-recognized, the molecular mechanisms of biodamage are still far from being understood. Irreparable lesions in biomolecules may not only have mechanical origin but also appear due to various electronic and nuclear relaxation processes of ionized states produced by an alpha-particle impact. Two such processes were identified in the present study by considering an acetylene dimer, a biologically relevant system possessing an intermolecular hydrogen bond. The first process is the already well-established intermolecular Coulombic decay of inner-valence-ionized states. The other is a novel relaxation mechanism of dicationic states involving intermolecular proton transfer. Both processes are very fast and trigger Coulomb explosion of the dimer due to creation of charge-separated states. These processes are general and predicted to occur also in alpha-particle-irradiated nucleobase pairs in DNA molecules.