Wide Temperature Range Research Articles

Temperature dependent Raman spectroscopy and sensing performance of 2D black phosphorus.

Temperature is an important parameter to be monitored in new wearable electronic devices. Layered black phosphorus (BP) has inherent good thermal stability and semiconductor properties and has a promising application as a temperature sensing layer. Here, we investigate the temperature sensing properties of BP, using in situ Raman spectroscopy and x-ray diffraction techniques. Flexible sensors are constructed, and temperature response is investigated in the range of 6-38 °C. The prospect application for monitoring the temperature of human body parts is demonstrated. The results show that the BP-based temperature sensors demonstrate good negative temperature coefficient characteristics and display high sensitivity and reproducible sensing performance. The temperature-dependent performance suggests the feasibility of BP as a sensitive layer in a wide temperature range. This work paves the way for exploring new applications of amazing layered materials, such as BP, in wearable electronic devices.

"Anions-in-Colloid" Hydrated Deep Eutectic Electrolyte for High Reversible Zinc Metal Anodes.

Zn metal suffers from severe zinc dendrites, anion-related side reactions, hydrogen evolution reaction (HER) and narrow electrochemical stable window (ESW). Herein, an"anions-in-colloid" hydrated deep eutectic electrolyte (ACDE-3) is designed to improve the stability of zinc anode. The ACDE-3 reconfigures the hydrogen-bond (HB) network and regulates the solvation shell. More importantly, the hydroxyl-rich β-cyclodextrins (β-CDs) in ACDE-3 self-assemble into micelles, in which the steric effect betweenthe adjacentβ-CDsrestricts the movement of anions. This unique "anions-in-colloid" structure enables the eutectic system with a high Zn2+ transference number (tZn2+) of 0.84. Thus, ACDE-3 inhibits the formation of dendrite, prevents the anion-involved side reactions, suppresses the HER, and enlarges the ESW to 2.32 V. The Zn//Zn symmetric cell delivers a long lifespan of 900 hours at 0.5 mAh cm-2, and the Zn//Cu half cells have a high average columbic efficiency (ACE) of 97.9% at 0.5 mAh cm-2with a uniform and compact zinc deposition. When matched with a poly(1,5-naphthalenediamine) cathode, the full battery with a low negative/positive capacityratio of 2 can still cycle steadily for 200 cycles at a current density of 1.0 A g-1. Additionally, this electrolyte can operative over a wide temperature range from -40 °C to 40 °C.

High-temperature corrosion testing of titanium beryllides in the presence of water vapor and oxygen

Beryllium-based intermetallics are promising materials for the blankets of future fusion reactors and have potential applications in other areas of the nuclear industry, such as fission reactor reflectors and space technology. Understanding the high-temperature corrosion behavior of these materials in a noble gas medium containing chemically active impurities is essential for evaluating their suitability and guiding their application.This study investigates the high-temperature corrosion of titanium beryllide Be12Ti in the form of plate and grinded samples, produced by JSC “Ulba Metallurgical Plant” (Ust-Kamenogorsk, Kazakhstan). The corrosion tests were conducted under non-isothermal vapor-gas mixture (Ar + D2O or Ar + H2O flowing atmospheres) purging conditions using thermogravimetric (TG) analysis, differential scanning calorimetry (DSC), and mass-spectrometry of the gas phase.As a result of the corrosion tests, new experimental data on thermal effects have been obtained, describing the corrosion processes of Be12Ti samples across a wide range of temperatures and various heating rates in the presence of water vapor in the purge gas. The dependencies of sample mass change under heating conditions have been determined, and the characterization results of the samples before and after high-temperature corrosion tests are presented.Corrosion of titanium beryllides, both for Be12Ti plate and grinded samples, follows similar mechanisms. At around 500 °C, the mass of the samples begins to increase, and hydrogen isotopes are released. The test results indicate that corrosion of titanium beryllides with varying surface inhomogeneities proceeds similarly within the temperature range of 500–900 °C, showing a linear dependence on temperature.The results revealed significant insights into the oxidation mechanisms and the formation of corrosion products, which are crucial for optimizing the material's performance in fusion reactor environments.

Viscosity of Al-Ni-Co-Nd(Sm) glass-forming melts at high temperatures.

Obtaining amorphous alloys with good mechanical and anticorrosion properties is an important problem of modern condensed matter physics. Since the preparation of amorphous alloys involves casting them from liquid state, information on the properties of the melts is needed. Viscosity is one of the most informative structure-sensitive property of melts. In this paper viscosity of some glass-forming Al-Ni-Co-Nd(Sm) melts with different ratio of transition metals was studied using damped oscillation method in a wide temperature range up to 1550 K. Activation energies of the viscous flow were calculated from the experimental data. The hysteresis of viscosity temperature dependences during heating and subsequent cooling was found. It can be associated with a melt transition to a more homogeneous state. The repeated heating and cooling of the melts without crystallization lead to Arrhenius type of viscosity temperature dependences.

Heterologous expression, characterization, and application of recombinant thermostable α-amylase from Geobacillus sp. DS3 for porous starch production

Novel Geobacillus sp. DS3, isolated from the Sikidang Crater in Dieng, exhibits promising characteristics for industrial applications, particularly in thermostable α-amylase production. Recombinant technology was used to express thermostable α-amylase in E. coli BL21(DE3) to overcome high-temperature production challenges. The study aimed to express, purify, characterize, and explore potential applications of this novel enzyme. The enzyme was successfully expressed in E. coli BL21(DE3) at 18 °C for 20 h with 0.5 mM IPTG induction. Purification with Ni-NTA column yielded 69.23 % from the initial crude enzyme, with a 3.6-fold increase in specific activity. The enzyme has a molecular weight of ±70 kDa (±58 kDa enzyme+11 kDa SUMO protein). It exhibited activity over a wide temperature range (30–90 °C) and pH range (6–8), with optimal activity at 70 °C and pH 6 with great stability at 60 °C. Kinetic analysis revealed Km and Vmax values of 324.03 mg/ml and 36.5 U/mg, respectively, with dextrin as the preferred substrate without cofactor addition. As a metalloenzyme, it showed the best activity in the presence of Ca2+. The enzyme was used for porous starch production and successfully immobilized with chitosan, exhibiting improved thermal stability. After the fourth reuse, the immobilized enzyme maintained 62 % activity compared to the initial immobilization.

Unusual negative thermal expansion of inter-cluster –C–BC–C– bond in carbon rich boron carbide observed using in situ x-ray diffraction technique

Temperature dependent bonding behavior plays a significant role in deciding properties of high temperature ceramics like boron carbide. However, few studies to date have addressed the physical properties of this class of materials with respect to their temperature dependent bonding nature. In addition, materials with the flexibility to accommodate variations in interatomic bonding and lattice vibrations over a wide range of temperatures are less known. In this work, temperature dependent structural analyses of carbon-rich boron carbide microflakes using in situ powder x-ray diffraction techniques (up to 1000 °C) supported by transmission electron microscopy measurements reveal that while most bonds in the rhombohedral structure increase in length with temperature; there is no change in certain bond lengths. However, there is an unusual decrease in length (∼1.03%) of the inter-cluster –C–(central boron)BC–C– without any polyhedral redistribution. This is accompanied by an increase in lattice vibrations without significant alteration to the crystal structure over the wide temperature range studied. Temperature dependent micro-Raman experiments further confirmed the above observations. The above bonding behavior could be directly correlated to the trends in reported results of high temperature conductivity via the model of hole hopping through specific atomic positions of the rhombohedral framework, thus opening the scope to investigate structure–property relationships in high temperature functional materials.

Implementation of Spore Display in Paenibacillus polymyxa with Different Hydrolytic Enzymes

Biotechnological processes are essential for producing climate-friendly high-value chemicals or pharmaceutical compounds, which can include steps catalyzed by enzymes. Therefore, establishing new, robust, and cheap enzyme production processes is desirable. One possible way to enhance processes is through the use of the spore display method. Spore display can present heterologous proteins on the surface of bacterial spores, offering numerous advantages in a range of biotechnological applications. This study demonstrates the implementation of the spore display method in Paenibacillus polymyxa, achieved by modifying the spore surface, incorporating an anchoring protein, and attaching green fluorescent protein to it, allowing the visualization of fluorescent spores. Following the initial experiment, a native lipase (Lip3), a heterologous lipase (LipA) from Bacillus subtilis, a native esterase (PnbA) from P. polymyxa, and a lipoyl synthase were expressed during sporulation and displayed on the spore surface. The activity profiles were determined in the temperature range from 4 °C to 70 °C. The PnbA reached its optimum at 4 °C, whereas the LipA from B. subtilis showed 4.4-fold higher activity at 42 °C compared to the control. Furthermore, we explored a possible new technique for the purification of enzymes with the TEV cleavage site between the anchor and the protein of interest. Finally, we showed a not-yet-described side activity of the lipoyl synthase over a wide temperature range.

12‐Ah‐Level Li‐Ion Pouch Cells Enabling Fast Charging at Temperatures between −20 and 50 °C

AbstractAchieving fast‐charging capabilities in Li‐ion batteries (LIBs)—charging 80% of the battery capacity within 15 minutes—while maintaining an acceptable cycle life remains challenging due to various polarizations occurring at elevated charge rates. Such a goal is more tough at subzero, as temperature reduction slows the kinetics process including electrolyte mass transport and electrode charge transfer, substantially increasing the risk of lithium plating. Herein, it is found that adding LiFSI to a LiPF6 carbonate‐based electrolyte alters the Li+ solvation structure, endowing the dual‐salt electrolyte with a higher Li+ diffusion coefficient and lower desolvation energy. Benefit from the smaller structural change and the formation of a robust, conductive solid electrolyte interphase, the 12Ah‐pouch cells based on LiNi0.52Co0.2Mn0.28O2 cathodes and graphite anodes demonstrate fast‐charging capabilities and stable cycling performance across a wide temperature range of −20 to 50 ℃: charging 89% and 93% of pouch cell capacity within 4 minutes at 25 and 50 ℃ and 82% within 15 minutes at −20 ℃, maintaining capacity retention of 94% after 2000 cycles at 8C at 0 ℃ and 89% after 350 cycles at −20 ℃ at 4C. This work might offer new insights into enhancing the fast‐charging capabilities of LIBs under extreme conditions.

Experimental and Mathematical Investigation of Thermochemical Conversion for Horse Manure

Abstract Horse manure is one of the highest potential biowastes for heat and power generation. This paper investigates the experimental and mathematical modeling of thermochemical conversion for horse manure. As one type of thermochemical conversions, the pyrolysis process was carried out at eight different heating rates on horse manure using three parameters: The extent of reaction, the rate change of the extent of reaction and Differential Thermal Analysis (DTA), all used to determine kinetic data that will be validated with a mathematical model. Slow pyrolysis: below 15 °C/min showed optimistic results of obtaining exothermic reaction over a wide range of temperature which makes it self-sustainable with steady heat generation. Also, low heating rates allowed a quasi-equilibrium state through slow heating with a minimum delay in response for any transient error that could be generated from Differential Thermogravimetry (DTG) device.

Precise regulation of particle orientation for Ni-rich cathodes with ultra-long cycle life

Microstructure engineering of Ni-rich layered cathodes is crucial for mitigating mechanical degradation induced by anisotropic strain during Li-ion (de)intercalation. While the orientation of primary particles has been extensively controlled using high-valence dopants during calcination, the critical role of the hydroxide precursor in synthesizing radially aligned Ni-rich cathodes, along with the requirements for precursor characteristics, has been overlooked. Here, we present a method for precisely tailoring Ni-rich cathodes with superior radially aligned microstructure by combining strategic precipitation regulation and calcination tuning. Through stepwise control of ammonia concentration and pH during precipitation, elongated primary particles with appropriate size along [001] are promoted, facilitating the formation of radially aligned particles in the precursor. This approach enables the synthesis of LiNi0.94Co0.02Mn0.04O2 cathodes with exceptional radially aligned microstructure across a wide range of calcination temperature. Benefiting from the size-refined and radially aligned particles, as well as high crystallinity, the cathode derived from the tailored hydroxide precursor exhibit a high discharge capacity of 230 mAh g−1 at 0.05 C and 186 mAh g−1 at 5 C, with superb capacity retention of 95.6 % after 100 cycles at 1 C and 25 ℃ in half cell and 93.2 % after 1000 cycles at 1 C and 30 ℃ in full cell.

Jahn–Teller effect driven dielectric anomaly and intrinsic magnetodielectric behaviors in nickel chromate

Some spinel chromium oxides with the chemical formula ACr2O4 exhibit magnetic-induced multiferroicity due to the special spiral spin order. However, because of the relatively low temperature of the ordered spiral phase, this kind of multiferroicity generally displays a limited coexistence of magnetic and ferroelectric orders in a narrow temperature range. The Jahn–Teller (JT) effect, serving as a crucial link between charge and orbit degrees of freedom, can facilitate efficient modulation of multiferroic properties. In this work, Ni1−xCuxCr2O4 (0 ≤ x ≤ 0.2) series are synthesized by occupying the same Wyckoff site with two kinds of JT ions. The microstructure and JT distortion can be distinctly influenced by varying the doping level of Cu2+ ions. Particularly, Ni0.85Cu0.15Cr2O4 (x = 0.15) presents the pronounced JT distortion, accompanied by observation of dielectric anomaly at ∼78 K, resulting from spin–orbit coupling. This implies that the JT effect can significantly promote the contribution of spin–orbit coupling in magnetoelectric correlation. Moreover, the magnetodielectric effect induced by intrinsic magnetoelectric coupling is confirmed in Ni0.85Cu0.15Cr2O4 over a wide temperature range of 10–200 K, which is much higher than the Néel temperature of ∼85 K. It indicates that spin–orbit coupling based on the JT effect could overcome the constraint of magnetic order to achieve effective control on electric polarization performance under an applied magnetic field, thereby showing broad application prospects.

High stability of the ferroelectricity against hydrogen gas in (Al,Sc)N thin films

The changes in the crystal structure and ferroelectric properties of (Al0.8Sc0.2)N films sandwiched between Pt and TiN electrodes were investigated by subjecting the films to post-heat-treatment at various temperatures up to 600 °C in both H2 and Ar gases. The remanent polarization underwent slight change, whereas the coercive field strengthened by approximately 9% as a result of the post-heat-treatment up to 600 °C irrespective of the atmosphere and electrode material. This change is much smaller than that reported for ferroelectric (Hf,Zr)O2 films as well as for Pb(Zr,Ti)O3 and SrBi2Ta2O9 films for a wide temperature range from 400 to 600 °C and is almost independent of the Pt and TiN electrodes. The high stability of (Al,Sc)N films with both Pt and TiN electrodes under H2 atmosphere is highly promising to stabilize the properties through the device fabrication process.

Quantum rates in dissipative systems with spatially varying friction.

We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact multi-configuration time-dependent Hartree method, as well as the approximate ring-polymer molecular dynamics (RPMD), ring-polymer instanton methods, and classical molecular dynamics. By conducting simulations across a wide range of temperatures and friction strengths, we can identify the various regimes that govern the reactive dynamics. At high temperatures, in addition to the spatial-diffusion and energy-diffusion regimes predicted by Kramer's rate theory, a (coherent) tunneling-dominated regime is identified at low friction. At low temperatures, incoherent tunneling dominates most of Kramer's curve, except at very low friction, when coherent tunneling becomes dominant. Unlike in classical mechanics, the bath's influence changes the equilibrium time-independent properties of the system, leading to a complex interplay between spatially dependent friction and nuclear quantum effects even at high temperatures. More specifically, a realistic friction profile can lead to an increase (or decrease) of the quantum (classical) rates with friction within the spatial-diffusion regime, showing that classical and quantum rates display qualitatively different behaviors. Except at very low frictions, we find that RPMD captures most of the quantum effects in the thermal reaction rates.

Advanced Ether‐Based Electrolytes for Lithium‐ion Batteries

AbstractLithium‐ion batteries (LIBs) have emerged as vital elements of energy storage systems permeating every facet of modern living, particularly in portable electronic devices and electric vehicles. However, with the sustained economic and social development, new‐generation LIBs with high energy density, wide operating temperature range, fast charge, and high safety are eagerly expected, while conventional ethylene carbonate (EC)‐based carbonate electrolytes fail to satisfy corresponding requirements. Comparatively, ether‐based electrolyte systems with fascinating properties have recently been revived in LIBs fields, and many advanced LIBs with exciting performances under ether‐based electrolytes have been developed. This review provides an extensive overview of the latest breakthroughs concerning ether‐based electrolytes applied in LIBs with intercalation cathodes. To systematically outline the progression of ether‐based electrolytes, this review is categorized from the perspective of anodes as follows: i) graphite anode‐based LIBs; ii) silicon anode‐based LIBs; iii) lithium metal anode‐based LIBs.

Design of polar boundaries enhancing negative electrocaloric performance by antiferroelectric phase-field simulations

Electrocaloric refrigeration which is environmentally benign has attracted considerable attention. In distinction to ferroelectric materials, which exhibit an extremely high positive electrocaloric effect near the Curie temperature, antiferroelectric materials represented by PbZrO3 have a specific negative electrocaloric effect, i.e., electric field decreases the temperature of the materials. However, the explanation of the microscopic mechanism of the negative electrocaloric effect is still unclear, and further research is still needed to provide a theoretical basis for the negative electrocaloric effect enhancement. Herein, the antiferroelectric phase-field model has been proposed to design polar boundaries enhancing antiferroelectric negative electrocaloric performance in PbZrO3-based materials. Based on this, we have simulated the polarization response and domain switching process of the temperature and electric field-induced antiferroelectric—ferroelectric phase transition. It is shown that the temperature range tends to increase as the density of polar boundaries increases from the antiferroelectric stripe domain, polymorphic domain to the nanodomain. Among them, the peak adiabatic temperature change of antiferroelectric nanodomains can reach −13.05 K at 84 kV/cm, and a wide temperature range of about 75 K can be realized at 42 kV/cm. We expect these discoveries to spur further interest in the potential applications of antiferroelectric materials for next-generation refrigeration devices.

Biochemical characterisation and production kinetics of high molecular-weight (HMW) putative antibacterial proteins of insect pathogenic Brevibacillus laterosporus isolates

BackgroundBacterial genomes often encode structures similar to phage capsids (encapsulins) and phage tails which can be induced spontaneously or using genotoxic compounds such as mitomycin C. These high molecular-weight (HMW) putative antibacterial proteins (ABPs) are used against the competitive strains under natural environment. Previously, it was unknown whether these HMW putative ABPs originating from the insect pathogenic Gram-positive, spore-forming bacterium Brevibacillus laterosporus (Bl) isolates (1821L, 1951) are spontaneously induced during the growth and pose a detrimental effect on their own survival. Furthermore, no prior work has been undertaken to determine their biochemical characteristics.ResultsUsing a soft agar overlay method with polyethylene glycol precipitation, a narrow spectrum of bioactivity was found from the precipitated lysate of Bl 1951. Electron micrographs of mitomycin C- induced filtrates showed structures similar to phage capsids and contractile tails. Bioactivity assays of cell free supernatants (CFS) extracted during the growth of Bl 1821L and Bl 1951 suggested spontaneous induction of these HMW putative ABPs with an autocidal activity. Sodium dodecyl sulphate-polyacrylamide gel electrophoresis of spontaneously induced putative ABPs showed appearance of ~ 30 kDa and ~ 48 kDa bands of varying intensity across all the time intervals during the bacterial growth except in the initial hours. Statistically, spontaneously induced HMW putative ABPs of Bl 1951 exhibited a significant decrease in the number of viable cells of its producer strain after 18 h of growth in liquid. In addition, a significant change in pH and prominent bioactivity of the CFS of this particular time period was noted. Biochemically, the filtered supernatant derived from either Bl 1821L or Bl 1951 maintained bioactivity over a wide range of pH and temperature.ConclusionThis study reports the spontaneous induction of HMW putative ABPs (bacteriocins) of Bl 1821L and Bl 1951 isolates during the course of growth with potential autocidal activity which is critically important during production as a potential biopesticide. A narrow spectrum of putative antibacterial activity of Bl 1951 precipitate was found. The stability of HMW putative ABPs of Bl 1821L and Bl 1951 over a wide range of pH and temperature can be useful in expanding the potential of this useful bacterium beyond the insecticidal value.

Temperature and pH-dependent stability of fentanyl analogs: Degradation pathways and potential biomarkers.

The collection, storage, and transport of samples prior to and during analysis is of utmost importance, especially for highly potent analogs that may not be present in high concentrations and are susceptible to pH or thermally mediated degradation. An accelerated stability study was performed on 17 fentanyl analogs (fentalogs) over a wide range of pH (2-10) and temperature (20-60°C) conditions over 24 h. Dilute aqueous systems were used to investigate temperature and pH-dependent kinetics using liquid chromatography-tandem mass spectrometry (LC-MS/MS). Liquid chromatography-quadrupole/time-of-flight-mass spectrometry (LC-Q/TOF-MS) was used for structural elucidation of degradants. With the exception of remifentanil, all fentalogs evaluated were stable at pH 6 or lower. Fentalogs were generally unstable in strongly alkaline environments and at elevated temperatures. Remifentanil was the least stable drug and N-dealkylated fentalogs were the most stable. Fentanyl degraded to acetylfentanyl, norfentanyl, fentanyl N-oxide, and 1-phenethylpyridinium salt (1-PEP). A total of 26 unique breakdown products were observed for 15 of the fentanyl derivatives studied. Common degradation pathways involved N-dealkylation, oxidation of the piperidine nitrogen, and β-elimination of N-phenylpropanamide followed by oxidation/dehydration of the piperidine ring. Ester and amide hydrolysis, demethylation at the propanamide, and O-demethylation were observed for selected fentalogs only. The potential for analyte loss should be considered during the pre-analytical phase (i.e., shipping and transport) where environmental conditions may not be controlled, as well as during the analysis itself.

Toward Ultra-High Sensitivity Optical Thermometers and Bright Yellow LEDs Based on Phonon-Assisted Energy Transfer in Rare Earth-Doped La2ZnTiO6 Double Perovskite.

Double perovskites, a class of ceramic oxides with unique crystal structures and diverse physical properties, show promise for various technological applications including solar cells, photodetectors, and light-emitting diodes (LEDs). Despite limited research on rare earth-doped double perovskites, leveraging their ultrahigh luminous efficiency to achieve bright yellow LED emission and addressing energy transfer challenges between Yb3+ and Nd3+ ions in double perovskite La2ZnTiO6 with moderate phonon energy are explored in this work. Through phonon-assisted energy transfer, an ultrasensitive optical thermometer covering a wide temperature range is developed by utilizing the different temperature responses of Er3+ emission in the visible light region and Nd3+ emission in the near-infrared region based on the luminescence intensity ratio (LIR). All the results demonstrate that the rare earth (Yb-Er, Yb-Nd, and Yb-Nd-Er)-doped La2ZnTiO6 phosphors can be effectively utilized for ultrabright LED illumination and ultrahigh sensitivity self-calibrated temperature sensing. This research underscores the significance of phonon-assisted energy transfer in improving material properties and provides valuable insights for the advancement of multifunctional materials.

Design and development of a novel non-equiatomic Ti-Nb-Mo-Ta-W refractory high entropy alloy with a single-phase body-centered cubic structure

Element segregation and consequent phase separation are challenging problems in refractory high entropy alloys (RHEAs). In this study, thermodynamic parameters and calculation of phase diagrams (CALPHAD) were implemented for RHEA design to suppress segregation and phase separation. A novel non-equiatomic RHEA, Ti1(NbMoTa)2W0.5 alloy, was designed with a minimized difference between liquidus and solidus temperatures (ΔTl−s) and a wide temperature range between solidus temperature and transformation temperature (ΔTsingle) and compared with equiatomic RHEA. As-cast Ti1(NbMoTa)2W0.5 alloy maintained a single-phase body-centered cubic (BCC) structure, corresponding to the Scheil–Gulliver model, and segregation of constituent elements was suppressed owing to the minimized ΔTl−s. Ti1(NbMoTa)2W0.5 alloy showed excellent strength (approximately 1100 MPa) and ductility (1.6 times higher than TiNbMoTaW alloy). This study demonstrated a novel approach for obtaining single-phase BCC-structured RHEAs with suppressed elemental segregation and phase separation by utilizing combined use of ΔTl−s and ΔTsingle as alloy design indexes.

Ab Initio Prediction of Vapor Pressure for Diverse Atomic Layer Deposition Precursors.

Understanding the saturated vapor pressure (Pvap) is vital for evaluating atomic layer deposition (ALD) precursors, as it directly influences the ALD temperature window and, by extension, the processability of compounds. The early estimation of vapor pressure ranges is crucial during the initial stages of novel precursor design, reducing the reliance on empirical synthesis or experimentation. However, predicting vapor pressure through computer simulations is often impeded by the scarcity of suitable empirical force fields for molecular dynamics simulations. This challenge is further compounded by the diverse chemical substances and the introduction of new elements into modern ALD processes, necessitating robust force fields that can accommodate metals, organics, and halides. In response, this study introduces a novel approach utilizing a quantum mechanically derived force field for the prediction of vapor pressure across a wide spectrum of potential ALD precursors. This approach enables the creation of system-specific force fields through parametrization based on ab initio calculations for a single molecule. We develop a comprehensive workflow to simulate both liquid and gaseous equilibrium phases, allowing the calculation of vapor pressure across a wide temperature range. Our methodology has been validated with a diverse set of ALD precursors, demonstrating its robustness in predicting Pvap at specified temperatures. The approach yields a Pearson's correlation coefficient (R2) greater than 0.9 on a logarithmic scale and a root-mean-squared deviation in self-solvation-free energies as low as 1.3 kcal mol-1. This innovative workflow, which does not require any prior experimental data, marks a significant advancement in the computer-aided design of novel ALD precursors, paving the way for accelerating developments in technology.