Safety plays an important role in determining the applicability of energetic compounds,and the bond dissociation enthalpy(BDE)of the“trigger bond”X-NO_(2) provides useful information to evaluate various safety prope...Safety plays an important role in determining the applicability of energetic compounds,and the bond dissociation enthalpy(BDE)of the“trigger bond”X-NO_(2) provides useful information to evaluate various safety properties.Accurate and rapid calculation of the BDE of X-NO_(2) is of great significance to perform the high-throughput design of energetic compounds,which becomes an increasingly popular means of materials design.We conduct a benchmark BDE calculation for 44 X-NO_(2) samples extracted from the iBond database,with the accuracies of 55 quantum chemistry calculation levels evaluated by the experimentally measured values.Only four levels have the global mean-absolute deviation(MAD)less than 10 kJ/mol,but no calculation level can achieve that all the local MADs of each category less than 10 kJ/mol.We propose a simple correction strategy for the original calculation deviations,and apply it to 30 calculation levels screened out through a series of accuracy assessments and obtain the corrected MAD<6 kJ/mol in some cases.We define a normalized time-cost(NTC)to evaluate the time-cost of each calculation level,and confirm that PBE0-D3/6-31G^(**)(MAD=6.4 kJ/mol,NTC?0.8)works the best for most cases,followed by M062X/6-31g^(**),M062X/6-311g^(**)andɷB97XD/6-311g^(**),based on an insight into the accuracy-cost trade.The present work provides an accurate and fast solution for calculating XNO_(2) BDE via quantum chemical methods,and is expected to be beneficial to enhance the safety prediction efficiency of energetic compounds.展开更多
High-resolution 3D printing,particularly electrohydrodynamic(EHD)printing,represents a transformative approach for advanced manufacturing applications,including wearable electronics,bioelectronics,and soft robotics.De...High-resolution 3D printing,particularly electrohydrodynamic(EHD)printing,represents a transformative approach for advanced manufacturing applications,including wearable electronics,bioelectronics,and soft robotics.Despite its potential,EHD printing faces challenges such as complex waveform control,limited material compatibility,satellite droplet formation,and continuous charge accumulation.To address these issues,the use of pulse-width modulation(PWM)control is proposed to enhance EHD printing performance.The influence of duty cycles and pulse subdivisions on EHD printing was systematically investigated through experiments and simulations,analyzing their effects on jetting dynamics,droplet formation,charge accumulation,and line quality.The results demonstrate that PWM modulation significantly improves jetting stability,reduces droplet diameter by up to 25%,minimizes satellite droplet formation,and effectively mitigates charge accumulation.Furthermore,PWM control was shown to facilitate the production of high-quality patterns.Notably,the proposed PWM approach is compatible with existing waveform control setups,offering enhanced precision and stability without requiring substantial modifications.These findings underscore the potential of PWM-controlled EHD printing for achieving high-resolution,versatile manufacturing in electronics and functional device production.展开更多
基金the support of the Science Challenge Project(TZ-2018004)。
文摘Safety plays an important role in determining the applicability of energetic compounds,and the bond dissociation enthalpy(BDE)of the“trigger bond”X-NO_(2) provides useful information to evaluate various safety properties.Accurate and rapid calculation of the BDE of X-NO_(2) is of great significance to perform the high-throughput design of energetic compounds,which becomes an increasingly popular means of materials design.We conduct a benchmark BDE calculation for 44 X-NO_(2) samples extracted from the iBond database,with the accuracies of 55 quantum chemistry calculation levels evaluated by the experimentally measured values.Only four levels have the global mean-absolute deviation(MAD)less than 10 kJ/mol,but no calculation level can achieve that all the local MADs of each category less than 10 kJ/mol.We propose a simple correction strategy for the original calculation deviations,and apply it to 30 calculation levels screened out through a series of accuracy assessments and obtain the corrected MAD<6 kJ/mol in some cases.We define a normalized time-cost(NTC)to evaluate the time-cost of each calculation level,and confirm that PBE0-D3/6-31G^(**)(MAD=6.4 kJ/mol,NTC?0.8)works the best for most cases,followed by M062X/6-31g^(**),M062X/6-311g^(**)andɷB97XD/6-311g^(**),based on an insight into the accuracy-cost trade.The present work provides an accurate and fast solution for calculating XNO_(2) BDE via quantum chemical methods,and is expected to be beneficial to enhance the safety prediction efficiency of energetic compounds.
基金supported by the National Natural Science Foundation of China(No.U24B2053,52035010)in part by Shaanxi Key Industry Chain Project under Grant 2020ZDLGY14-08+4 种基金in part by the National 111 Project under Grant B14042in part by Natural Science Basic Research Program of Shaanxi(Program No.2023-JC-QN-0407 and 2023-JC-YB-320)in part by General Program of National Natural Science Foundation of China(No.52275372)in part by the Aeronautical Science Foundation of China(Grant Nos.20230018081023)in part by National Natural Science Foundation of China grant(Grant Nos.52405411).
文摘High-resolution 3D printing,particularly electrohydrodynamic(EHD)printing,represents a transformative approach for advanced manufacturing applications,including wearable electronics,bioelectronics,and soft robotics.Despite its potential,EHD printing faces challenges such as complex waveform control,limited material compatibility,satellite droplet formation,and continuous charge accumulation.To address these issues,the use of pulse-width modulation(PWM)control is proposed to enhance EHD printing performance.The influence of duty cycles and pulse subdivisions on EHD printing was systematically investigated through experiments and simulations,analyzing their effects on jetting dynamics,droplet formation,charge accumulation,and line quality.The results demonstrate that PWM modulation significantly improves jetting stability,reduces droplet diameter by up to 25%,minimizes satellite droplet formation,and effectively mitigates charge accumulation.Furthermore,PWM control was shown to facilitate the production of high-quality patterns.Notably,the proposed PWM approach is compatible with existing waveform control setups,offering enhanced precision and stability without requiring substantial modifications.These findings underscore the potential of PWM-controlled EHD printing for achieving high-resolution,versatile manufacturing in electronics and functional device production.
