Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However,challenges remain in matching the rate between bioceramic degradation and new bone for...Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However,challenges remain in matching the rate between bioceramic degradation and new bone formation,necessitating a deeper understanding of their degradation properties.In this study,density functional theory(DFT)calculations was employed to explore the structural and electronic characteristics of silicate bioceramics.These findings reveal a linear correlation between the maximum isosurface value of the valence band maximum(VBM_(Fmax))and the degradability of silicate bioceramics.This correlation was subsequently validated through degradation experiments.Furthermore,the investigation on phosphate bioceramics demonstrates the potential of this descriptor in predicting the degradability of a broader range of bioceramics.This discovery offers valuable insights into the degradation mechanism of bioceramics and holds promise for accelerating the design and development of bioceramics with controllable degradation.展开更多
Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides （GO） surface. The comprehensive reaction network of H2S oxidation with epoxy and h...Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides （GO） surface. The comprehensive reaction network of H2S oxidation with epoxy and hydroxyl groups of GO was discussed. It is shown that the reduction reaction is mainly governed by epoxide ring opening and hydroxyl hydrogenation which is initiated by H transfer from H2S or its derivatives, hlrthermore, the presence of another OH group at the opposite side relative to the adsorbed H2S activates the oxygen group to facilitate epoxide ring opening and hydroxyl hydrogenation. For H2S interaction with -O and -OH groups adsorption on each side of graphene, the pathway is a favorable reaction path by the introduction of intermediate states, the predicted energy barriers are 3.2 and 10.4 kcal/mol, respectively, the second H transfer is tile rate-determining step in the whole reaction process. In addition, our calculations suggest that both epoxy and hydroxyl groups can enhance tile binding of S to the C-C bonds and the effect of hydroxyl group is more local than that of the epoxy.展开更多
An analytical model of the surface field distribution and breakdown voltage of the reduced surface field lateral double diffusion MOS transistor is proposed.Based on the 2-D Poisson's equation solution,the derived...An analytical model of the surface field distribution and breakdown voltage of the reduced surface field lateral double diffusion MOS transistor is proposed.Based on the 2-D Poisson's equation solution,the derived model gives the closed form solutions of the surface potential and electrical field distributions as a function of the structure parameters and drain bias.A criterion for obtaining the optimal trade-off between the breakdown voltage and on-resistance is also presented to serve to quantify the maximum breakdown voltage and optimal relations of all design parameters.Analytical results are shown in good agreement with the numerical analysis obtained by the semiconductor device simulator MEDICI and previous reported experimental data.展开更多
Aim To investigate the existence of positive solutions for impulsive neutral differential equations. Methods The Banach contraction principle was used to establish our results. Results and Conclusion The results of...Aim To investigate the existence of positive solutions for impulsive neutral differential equations. Methods The Banach contraction principle was used to establish our results. Results and Conclusion The results of the existence of positive solutions for impulsive neutral differential equations are obtained.展开更多
Dissociation of methyl nitrite is the first step during CO catalytic coupling to dimethyl oxalate followed by hydrogenation to ethyl glycol in a typical coal to liquid process. In this work, the first-principle calcul...Dissociation of methyl nitrite is the first step during CO catalytic coupling to dimethyl oxalate followed by hydrogenation to ethyl glycol in a typical coal to liquid process. In this work, the first-principle calculations based on density functional theory were performed to explore the reaction mechanism for the non-catalytic dissociation of methyl nitrite in the gas phase and the catalytic dissociation of methyl nitrite on Pd(111) surface since palladium supported on alpha-alumina is the most effective catalyst for the coupling. For the non-catalytic case, the calculated results show that the CH_3O–NO bond will break with a bond energy of 1.91 eV, and the produced CH_3O radicals easily decompose to formaldehyde, while the further dissociation of formaldehyde in the gas phase is difficult due to the strong C–H bond. On the other hand, the catalytic dissociation of methyl nitrite on Pd(111) to the adsorbed CH_3O and NO takes place with a small energy barrier of 0.03 eV. The calculated activation energies along the proposed reaction pathways indicate that(i) at low coverage, a successive dehydrogenation of the adsorbed CH_3O to CO and H is favored while(ii) at high coverage, hydrogenation of CH_3O to methanol and carbonylation of CH_3O to methyl formate are more preferred. On the basis of the proposed reaction mechanism,two meaningful ways are proposed to suppress the dissociation of methyl nitrate during the CO catalytic coupling to dimethyl oxalate.展开更多
基金National Key Research and Development Program of China (2023YFB3813000)National Natural Science Foundation of China (52272256)State Key Laboratory of Advanced Technology for Materials Synthesis and Processing (Wuhan University of Technology)(2022-KF-77)。
文摘Bioceramics have attracted extensive attention for bone defect repair due to their excellent bioactivity and degradability.However,challenges remain in matching the rate between bioceramic degradation and new bone formation,necessitating a deeper understanding of their degradation properties.In this study,density functional theory(DFT)calculations was employed to explore the structural and electronic characteristics of silicate bioceramics.These findings reveal a linear correlation between the maximum isosurface value of the valence band maximum(VBM_(Fmax))and the degradability of silicate bioceramics.This correlation was subsequently validated through degradation experiments.Furthermore,the investigation on phosphate bioceramics demonstrates the potential of this descriptor in predicting the degradability of a broader range of bioceramics.This discovery offers valuable insights into the degradation mechanism of bioceramics and holds promise for accelerating the design and development of bioceramics with controllable degradation.
基金This work was supported by the National Natu- ral Science Foundation of China （No.21004009） and the Foundation of Jiangxi Educational Committee （No.G J J13447 and No.G J J14485）. We are grateful to High Performance Computer Center of State Key Lab- oratory of Physical Chemistry of Solid Surface （Xiamen University）.
文摘Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides （GO） surface. The comprehensive reaction network of H2S oxidation with epoxy and hydroxyl groups of GO was discussed. It is shown that the reduction reaction is mainly governed by epoxide ring opening and hydroxyl hydrogenation which is initiated by H transfer from H2S or its derivatives, hlrthermore, the presence of another OH group at the opposite side relative to the adsorbed H2S activates the oxygen group to facilitate epoxide ring opening and hydroxyl hydrogenation. For H2S interaction with -O and -OH groups adsorption on each side of graphene, the pathway is a favorable reaction path by the introduction of intermediate states, the predicted energy barriers are 3.2 and 10.4 kcal/mol, respectively, the second H transfer is tile rate-determining step in the whole reaction process. In addition, our calculations suggest that both epoxy and hydroxyl groups can enhance tile binding of S to the C-C bonds and the effect of hydroxyl group is more local than that of the epoxy.
文摘An analytical model of the surface field distribution and breakdown voltage of the reduced surface field lateral double diffusion MOS transistor is proposed.Based on the 2-D Poisson's equation solution,the derived model gives the closed form solutions of the surface potential and electrical field distributions as a function of the structure parameters and drain bias.A criterion for obtaining the optimal trade-off between the breakdown voltage and on-resistance is also presented to serve to quantify the maximum breakdown voltage and optimal relations of all design parameters.Analytical results are shown in good agreement with the numerical analysis obtained by the semiconductor device simulator MEDICI and previous reported experimental data.
文摘Aim To investigate the existence of positive solutions for impulsive neutral differential equations. Methods The Banach contraction principle was used to establish our results. Results and Conclusion The results of the existence of positive solutions for impulsive neutral differential equations are obtained.
基金Supported by the National Natural Science Foundation of China(21303102)China Postdoctoral Science Foundation funded project(2012M520900 and 2013T60449)
文摘Dissociation of methyl nitrite is the first step during CO catalytic coupling to dimethyl oxalate followed by hydrogenation to ethyl glycol in a typical coal to liquid process. In this work, the first-principle calculations based on density functional theory were performed to explore the reaction mechanism for the non-catalytic dissociation of methyl nitrite in the gas phase and the catalytic dissociation of methyl nitrite on Pd(111) surface since palladium supported on alpha-alumina is the most effective catalyst for the coupling. For the non-catalytic case, the calculated results show that the CH_3O–NO bond will break with a bond energy of 1.91 eV, and the produced CH_3O radicals easily decompose to formaldehyde, while the further dissociation of formaldehyde in the gas phase is difficult due to the strong C–H bond. On the other hand, the catalytic dissociation of methyl nitrite on Pd(111) to the adsorbed CH_3O and NO takes place with a small energy barrier of 0.03 eV. The calculated activation energies along the proposed reaction pathways indicate that(i) at low coverage, a successive dehydrogenation of the adsorbed CH_3O to CO and H is favored while(ii) at high coverage, hydrogenation of CH_3O to methanol and carbonylation of CH_3O to methyl formate are more preferred. On the basis of the proposed reaction mechanism,two meaningful ways are proposed to suppress the dissociation of methyl nitrate during the CO catalytic coupling to dimethyl oxalate.
