Mechanical Calculations Research Articles

Microscopic view on the polarization-resolved S-SHG intensity of the vapor/liquid interface of pure water.

Second harmonic generation (SHG) is a nonlinear optical phenomenon where two photons at the frequency ω combine to form a single photon at the second-harmonic frequency 2ω. Since that second-order process is very weak in bulk isotropic media, optical SHG responses of interfaces provide a powerful and versatile technique to probe the molecular structure and dynamics of liquid interfaces. Both local dipole contributions and non-local quadrupole contributions can be interesting to investigate different properties of the interface, such as the molecular orientation or the charge density. However, a major difficulty is to comprehend the link between the S-SHG intensity and molecular details. This article reports a numerical approach to model the polarization-resolved SHG intensities of a model vapor/liquid interface of pure water. The influence of the interfacial local environment on the hyperpolarizability is taken into account using quantum mechanical/molecular mechanics calculations. The numerical predictions are in very good agreement with experiments. We detail the hypotheses made during the modeling steps and discuss the impact of various factors on the modeled SHG intensities, including the description of the exciting field in the interfacial layer, the effect of neighboring molecules on the second-harmonic polarization, and the presence of an additional static electric field at the interface.

Explored the potential of Rb2SeX6 (X=Cl, Br) double perovskites for energy harvesting devices: A DFT study

In this study, we employed Density Functional Theory (DFT) to comprehensively analyze the structural, mechanical, electronic, optical, and transport characteristics of Rb2SeX6 (X=Cl, Br) double perovskite halides. Our investigation aimed to assess the stability and suitability of these materials for energy harvesting devices. To evaluate material stability, we performed optimization and mechanical calculations. The computed bulk modulus indicated that the Rb2SeX6 (X=Cl, Br) compounds possess mechanical stability. Nevertheless, both compounds satisfied stability requirements for cubic structures, ensuring their potential utility. Using the modified Beck-Johnson approximation, we determined the indirect electronic band gaps to be within the range of 2.15 eV to 2.61 eV. These values indicate that the indirect band gaps of Rb2SeX6 (X=Cl, Br) compounds fall within the visible region due to the strong orbital coupling of the cations. Notably, the conduction band minimum mainly consists of Se-4p elements, while the valence band maximum predominantly comprises X-3p elements. Furthermore, the replacement of halogen atoms significantly influences the optical characteristics of the double perovskites. We observed that the complex dielectric function advocates the maximum electron transition and absorption efficiency when photon energy (eV) subjected on the Rb2SeX6 (X=Cl, Br) compounds. Further, considered the transport properties against temperature, chemical potential, and carriers’ concentrations. These findings emphasize the potential of Rb2SeX6 (X=Cl, Br) compounds double perovskites for energy harvesting applications. In conclusion, our study highlights the favorable properties and stability of Rb2SeX6 (X=Cl, Br) double perovskites, as revealed through DFT analysis. These materials exhibit desirable electronic and optical characteristics, making them promising candidates for energy harvesting devices.

Direct evidence for a deprotonated lysine serving as a H-bond "acceptor" in a photoreceptor protein.

Deprotonation or suppression of the pKa of the amino group of a lysine sidechain is a widely recognized phenomenon whereby the sidechain amino group transiently can act as a nucleophile at the active site of enzymatic reactions. However, a deprotonated lysine and its molecular interactions have not been directly experimentally detected. Here, we demonstrate a deprotonated lysine stably serving as an "acceptor" in a H-bond between the photosensor protein RcaE and its chromophore. Signal splitting and trans-H-bond J coupling observed by NMR spectroscopy provide direct evidence that Lys261 is deprotonated and serves as a H-bond acceptor for the chromophore NH group. Quantum mechanical/molecular mechanical calculations also indicate that this H-bond exists stably. Interestingly, the sidechain amino group of the lysine can act as both donor and acceptor. The remarkable shift in the H-bond characteristics arises from a decrease in solvation, triggered by photoisomerization. Our results provide insights into the dual role of this lysine. This mechanism has broad implications for other biological reactions in which lysine plays a role.

BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach

Polyethylene terephthalate (PET) is a widely used material in our daily life, particularly in areas such as packaging, fibers, and engineering plastics. However, PET waste can accumulate in the environment and pose a great threat to our ecosystem. Recently enzymatic conversion has emerged as an efficient and green strategy to address the PET crisis. Here, using a theoretical approach combining molecular dynamics simulation and quantum mechanics/molecular mechanics calculations, the depolymerization mechanism of the thermophilic cutinase BhrPETase was fully deciphered. Surprisingly, unlike the previously studied cutinase LCCICCG, our results indicate that the first step, catalytic triad assisted nucleophilic attack, is the rate-determining step. The corresponding Boltzmann weighted average energy barrier is 18.2 kcal/mol. Through extensive comparison between BhrPETase and LCCICCG, we evidence that key features like charge CHis@N1 and angle APET@C1-Ser@O1-His@H1 significantly impact the depolymerization efficiency of BhrPETase. Non-covalent bond interaction and distortion/interaction analysis inform new insights on enzyme engineer and may aid the recycling of enzymatic PET waste. This study will aid the advancement of the plastic bio-recycling economy and promote resource conservation and reuse.

Hydration- and Temperature-Dependent Fluorescence Spectra of Laurdan Conformers in a DPPC Membrane.

The widely used Laurdan probe has two conformers, resulting in different optical properties when embedded in a lipid bilayer membrane, as demonstrated by our previous simulations. Up to now, the two conformers' optical responses have, however, not been investigated when the temperature and the phase of the membrane change. Since Laurdan is known to be both a molecular rotor and a solvatochromic probe, it is subject to a profound interaction with both neighboring lipids and water molecules. In the current study, molecular dynamics simulations and hybrid Quantum Mechanics/Molecular Mechanics calculations are performed for a DPPC membrane at eight temperatures between 270K and 320K, while the position, orientation, fluorescence lifetime and fluorescence anisotropy of the embedded probes are monitored. The importance of both conformers is proven through a stringent comparison with experiments, which corroborates the theoretical findings. It is seen that for Conf-I, the excited state lifetime is longer than the relaxation of the environment, while for Conf-II, the surroundings are not yet adapted when the probe returns to the ground state. Throughout the temperature range, the lifetime and anisotropy decay curves can be used to identify the different membrane phases. The current work might, therefore, be of importance for biomedical studies on diseases, which are associated with cell membrane transformations.

Intangible cultural heritage based on finite element analysis: force analysis of Chinese traditional garden rockery construction

In traditional Chinese rockery stacking, the peculiarity of the materials and reliance on the personal experience of artisans during the construction process make it challenging to scientifically quantify the structural stress and use scientific methods to ensure the stability of rockery structures and the safety of the construction process. Therefore, the intangible cultural heritage of rockery stacking technology faces the problem of scientific structural inspection and risk estimation during the construction process. This study uses a finite element analysis to evaluate the structural stress of the rockery-stacking site to contribute to the sustainable development and protection of this intangible cultural heritage. After establishing a three-dimensional digital model, mechanical calculations are carried out for the overall structure of the rockery and its different parts. The analysis identifies three types of structural factors in artificial rockeries: contact, structure, and load. It also effectively and intuitively identifies the weak points in the rockery structures and provides an assessment of risks, offering valuable insights for risk prevention and for the construction and maintenance of the structures. These results contribute to the structural safety inspection of traditional Chinese rockery stacking and the structural evaluation of existing rockery heritage.

Structural Models of the First Molecular Events in the Heliorhodopsin Photocycle.

Retinylidene conformations and rearrangements of the hydrogen-bond network in the vicinity of the protonated Schiff base (PSB) play a key role in the proton transfer process in the Heliorhodopsin photocycle. Photoisomerization of the retinylidene chromophore and the formation of photoproducts corresponding to the early intermediates were modeled using a combination of molecular dynamics simulations and quantum mechanical/molecular mechanics calculations. The resulting structures were refined, and the respective excitation energies were calculated. Aided by metadynamics simulations, we constructed a photoisomerized intermediate where the 13-cis retinylidene chromophore is rotated about a parallel pair of double bonds at C13=C14 and C15=NZ double bonds. We demonstrate how the deprotonation of the Schiff base and the concomitant protonation of the Glu107 counterion are only favored because of these rearrangements.

Regioselective enzymatic depolymerization of aromatic-aliphatic polyester revealed by computational modelling

Poly(butylene adipate-co-terephthalate) (PBAT) is widely utilized in the production of food packaging and mulch films. Its extensive application has contributed significantly to global solid waste, posing numerous environmental challenges. Recently, enzymatic recycling has emerged as a promising eco-friendly solution for the management of plastic waste. Here, we systematically investigate the depolymerization mechanism of PBAT catalyzed by cutinase TfCutSI with molecular docking, molecular dynamics simulations, and quantum mechanics/molecular mechanics calculations. Although the binding affinities for acid ester and terephthalic acid ester bonds are similar, a regioselective depolymerization mechanism and a “chain-length” effect on regioselectivity were proposed and evidenced. The regioselectivity is highly associated with specific structural parameters, namely Substrate@O4-Met@H7 and Substrate@C1-Ser@O1 distances. Notably, the binding mode of BTa captured by X-ray crystallography does not facilitate subsequent depolymerization. Instead, a previously unanticipated binding mode, predicted through computational analysis, is confirmed to play a crucial role in BTa depolymerization. This finding proves the critical role of computational modelling in refining experimental results. Furthermore, our results revealed that both the hydrogen bond network and enzyme’s intrinsic electric field are instrumental in the formation of the final product. In summary, these novel molecular insights into the PBAT depolymerization mechanism offer a fundamental basis for enzyme engineering to enhance industrial plastic recycling.

Structural characteristics, mechanical properties, electronic behavior, and lattice thermal conductivities for novel LaX phases (X = P, As, Sb)

Rare-earth-metal monopnictides have rich high-pressure structures, magnetism, and topological properties, but there is still relatively little research related to them, especially in recent years. We here predict a new group of LaX (X = P, As, Sb) phases (HR-type) by means of the particle swarm optimization method. Their stabilities can be verified by dynamic, thermodynamic, and mechanical calculations. By utilizing the density functional and semiclassical Boltzmann transport theory, we investigate their mechanic, electronic, and thermal transport properties. These HR-type LaX are rather soft with lower than 6 GPa of Vickers hardness, and exhibit the obvious mechanical anisotropy. These HR-type LaX also exhibit amazing topological properties, owning a mostly flat surface band between two bulk Dirac cones. Based on the calculations of gaps in energy dispersion planes and Z2 invariants, we prove that these HR-type LaX should be the nodal-line semimetals. We compute their lattice thermal conductivities, and find that HR-type LaAs own the largest lattice thermal conductivity of 6.34 (22.34) W/mK along x (y) direction at 300 K. This mean free path of the pertinent heat-carrying phonons in the HR-type LaX are also predicted. Our research might offer new perspectives on the various allotropes of rare-earth-metal monopnictides.

Electronic Couplings and Conversion Dynamics between Localized and Charge Transfer Excitations from Many-Body Green's Functions Theory.

We investigate the determination of electronic coupling between localized excitations (LEs) and charge-transfer (CT) excitations based on many-body Green's functions theory in the GW approximation with the Bethe-Salpeter equation (GW-BSE). Using a small molecule dimer system, we first study the influence of different diabatization methods, as well as different model choices within GW-BSE, such as the self-energy models or different levels of self-consistency, and find that these choices affect the LE-CT couplings only minimally. We then consider a large-scale low-donor morphology formed from rubrene and fullerene and evaluate the LE-CT couplings based on coupled GW-BSE-molecular mechanics calculations. For these disordered systems of bulky molecules, we observe differences in the couplings based on the Edmiston-Ruedenberg diabatization compared to the more approximate Generalize Mulliken-Hush and fragment charge difference diabatization formalisms. In a kinetic model for the conversion between LE and CT states, these differences affect the details of state populations in an intermediate time scale but not the final populations.

Wearable EMG Measurement Device Using Polyurethane Foam for Motion Artifact Suppression.

We propose the use of a specially designed polyurethane foam with a plateau region in its mechanical characteristics-where stress remains nearly constant during deformation-between the electromyography (EMG) electrode and clothing to suppress motion artifacts in EMG measurement. Wearable EMG devices are receiving attention for monitoring muscle weakening due to aging. However, daily EMG measurement has been challenging due to motion artifacts caused by changes in the contact pressure between the bioelectrode and the skin. Therefore, this study aims to measure EMG signals in daily movement environments by controlling the contact pressure using polyurethane foam between the bioelectrode on the clothing and the skin. Through mechanical calculations and finite element method simulations of the polyurethane foam's effect, we clarified that the characteristics of the polyurethane foam significantly influence contact pressure control and that the contact pressure is adjustable through the polyurethane foam thickness. The optimization of the design successfully controlled the contact pressure between the bioelectrode and skin from 1.0 kPa to 2.0 kPa, effectively suppressing the motion artifact in EMG measurement.

Development of a Cost-Effective Coconut Dehusking Machine

This study aimed to develop an affordable mechanized solution to address this challenge.A coconut dehusking machine prototype was designed, fabricated, and tested. It consists of a rigid steel frame, two counter- rotating cylindrical drums fitted with spikes, an electric motor, a V-belt drive system, and a control panel. Components were sized through structural and mechanical calculations. Fabrication utilized locally sourced materials within a 250,000 NGN budget.Testing showed the machine achieving 90% dehusking efficiency at 120 nuts/hour. Operational costs are minimized through a 1.5HP electric motor. Finite element analysis verified the structural integrity of machine components under operational loads.Results indicate the objectives of developing an affordable and efficient mechanized solution were achieved. Widespread adoption has the prospect of enhancing coconut farming viability, boosting rural livelihoods, and promoting agro- industrialization in Nigeria through coconut value addition. This study demonstrates how appropriately designed technology can support sustainable agricultural development in resource-constrained communities.

Asymmetric Synthesis of Chiral 2-Cyclohexenones with Quaternary Stereocenters via Ene-Reductase Catalyzed Desymmetrization of 2,5-Cyclohexadienones.

Stereoselective synthesis of quaternary stereocenters represents a significant challenge in organic chemistry. Herein, we describe the use of ene-reductases OPR3 and YqjM for the efficient asymmetric synthesis of chiral 4,4-disubstituted 2-cyclohexenones via desymmetrizing hydrogenation of prochiral 4,4-disubstituted 2,5-cyclohexadienones. This transformation breaks the symmetry of the cyclohexadienone substrates, generating valuable quaternary stereocenters with high enantioselectivities (ee, up to >99%). The mechanistic causes for the observed high enantioselectivities were investigated both experimentally (stopped-flow kinetics) as well as theoretically (quantum mechanics/molecular mechanics calculations). The synthetic potential of the resulting chiral enones was demonstrated in several diversification reactions in which the stereochemical integrity of the quaternary stereocenter could be preserved.

Substrate Conformational Switch Enables the Stereoselective Dimerization in P450 NascB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations.

P450 NascB catalyzes the coupling of cyclo-(l-tryptophan-l-proline) (1) to generate (-)-naseseazine C (2) through intramolecular C-N bond formation and intermolecular C-C coupling. A thorough understanding of its catalytic mechanism is crucial for the engineering or design of P450-catalyzed C-N dimerization reactions. By employing MD simulations, QM/MM calculations, and enhanced sampling, we assessed various mechanisms from recent works. Our study demonstrates that the most favorable pathway entails the transfer of a hydrogen atom from N7-H to Cpd I. Subsequently, there is a conformational change in the substrate radical, shifting it from the Re-face to the Si-face of N7 in Substrate 1. The Si-face conformation of Substrate 1 is stabilized by the protein environment and the π-π stacking interaction between the indole ring and heme porphyrin. The subsequent intermolecular C3-C6' bond formation between Substrate 1 radical and Substrate 2 occurs via a radical attack mechanism. The conformational switch of the Substrate 1 radical not only lowers the barrier of the intermolecular C3-C6' bond formation but also yields the correct stereoselectivity observed in experiments. In addition, we evaluated the reactivity of the ferric-superoxide species, showing it is not reactive enough to initiate the hydrogen atom abstraction from the indole NH group of the substrate. Our simulation provides a comprehensive mechanistic insight into how the P450 enzyme precisely controls both the intramolecular C-N cyclization and intermolecular C-C coupling. The current findings align with the available experimental data, emphasizing the pivotal role of substrate dynamics in governing P450 catalysis.

Mechanism of Proton Transfer through the D1-E65/D2-E312 Gate during Photosynthetic Water Oxidation.

In photosystem II, the D1-E65/D2-E312 dyad in the Cl-1 channel has been proposed to play a pivotal role in proton transfer during water oxidation. However, the precise mechanism remains elusive. Here, the proton transfer mechanism within the Cl-1 channel was investigated using quantum mechanics/molecular mechanics calculations. The molecular vibration of the E65/E312 dyad and its deuteration effect revealed that the recently suggested stepwise proton transfer, i.e., initial proton release from the dyad followed by slow reprotonation, does not occur in the Cl-1 channel. Instead, proton transfer is proposed to take place via a conformational change at the E65/E312 dyad, acting as a gate. In its closed form, a proton is trapped within the dyad, preventing forward proton transfer. This closed form converts into the open form, where protonated D1-E65 provides a hydrogen bond to the water network, thereby facilitating fast Grotthuss-type proton transfer.

Structural insight into subunit F of respiratory chain complex I from Xanthomonas oryzae pv. oryzae inhibition by parthenolide.

Bacterial leaf blight caused by Xanthomonas oryzae pv. oryzae (Xoo) is one of the most serious diseases of rice, and there is a lack of bactericides for controlling this disease. We previously found parthenolide (PTL) is a potential lead for developing bactericides against Xoo, and subunit F of respiratory chain complex I (NuoF) is an important target protein of PTL. However, the binding modes of PTL with NuoF need further elucidation. In this study, we obtained the crystal structure of Xoo NuoEF (complex of subunit E and F of respiratory chain complex I) with a resolution of 2.36 Å, which is the first report on the protein structure of NuoEF in plant-pathogenic bacteria. The possible binding sites of PTL with NuoF (Cys105 and Cys187) were predicted with molecular docking and mutated into alanine using a base mismatch method. The mutated proteins were expressed in Escherichia coli and purified with affinity chromatography. The binding abilities of PTL with mutated proteins were investigated via pull-down assay and BIAcore analysis, which revealed that double mutation of Cys105 and Cys187 in NuoF severely affected the binding ability of PTL with NuoF. In addition, the binding modes were further simulated with combined quantum mechanical/molecular mechanical calculations, and the results indicated that PTL may have a stronger binding with Cys105 than Cys187. NuoEF protein structure of Xoo was resolved, and Cys105 and Cys187 in NuoF are important binding sites of PTL. This study further clarified the action mechanism of PTL against Xoo, and will promote the innovation of bactericides targeting Xoo complex I. © 2024 Society of Chemical Industry.

Numerical Study of the Cold Metal Transfer (CMT) Welding of Thin Austenitic Steel Plates with an Equivalent Heat Source Approach

The CMT (cold metal transfer) arc welding process is a valuable joining method for assembling thin sheets, minimizing heat transfers, and reducing subsequent deformations. The study aims to simulate the CMT welding of thin stainless-steel sheets to predict temperature fields and deformations. Both instrumented tests and numerical simulations were conducted for butt-welding of sheets with a thickness of 1 to 1.2 mm. Weld seam samples were observed to identify equivalent heat sources for each configuration. The electric current and voltage were monitored. Temperature measurements were performed using K-type thermocouples, as well as displacement measurements via the DIC (digital image correlation) technique. Thermomechanical simulations, considering phase changes and the actual seam geometry induced by filler material, were conducted using an equivalent heat source approach. A unique heat exchange coefficient accounting for thermal losses was identified. By incorporating these losses into thermal calculations, a good agreement was found between measured and calculated temperatures. Mechanical calculations allowed for the recovery of the horse saddle form after actual welding, with a relative difference of less than 10% in angular distortion between calculated and measured values.

Studija o projektovanju sistema dizel pumpi za gašenje požara za stambenu zgradu

Currently, on-site diesel firefighting pump systems are significantly necessary for high-rise buildings. This study presents a process for designing diesel fire pump systems for high-rise buildings using AVL BOOST software associated with mechanical calculations. The Kirloskar CPHM 80/32 pump and DESSUN 4DSP-75 diesel engine were selected based on preliminary calculations to match the requirements of Vietnamese standards for a 79-meter building. AVL BOOST software has been used to simulate the full load performance characteristic of the engine; then, a partial load characteristic is determined for the adequate pump that requires input power at a rated speed of about 2975 rpm. The transmission consists of the propeller drive, and flanges were designed to connect the engine and pump. The findings show that utilizing AVL BOOST software is considerably helpful in determining the engine's partial load characteristics, saving time and costs. This study contributes a foundation for practical research to calculate and design the firefighting pump mechanical systems in high-rise buildings.

Numerical modelling of hygro-mechanical behavior of Rhecktophyllum Camerunense vegatable fibers

Indeed the influence of humidity on the mechanical behavior of Rhecktophyllum Camerunense (RC) vegatable fiber was studied using numerical modelling and simulation. This method was used to investigate the hygromechanical caracteristics of the vegetable fiber that should be difficult to obtain experimentally. Another goal is to compare the results obtained experimentally and analytically in others works. The Finite Element Analysis using ANSYS sofware enables us to discretize a continuous problem and obtain an approximated solution. The Modeling Geometry adopted was an assembly of three concentric cylinders representing the sublayers S1, S2 and S3 of the fiber. The numerical model developed is a decoupled hygromechanical model. Thus the first stage of this model concerns the consideration of hygroscopy by simulating the diffusion of water within the material. Secondly, the mechanical calculation is carried out by taking as loading the results of the purely hygroscopic calculation, expressed in the form of hygroscopic fields. Identification of input parameters for the numerical simulation was found in literature. The results coroborated with the ones of literature and shown that humidity decrease the mechanical properties of RC vegetable fiber.

Ultrafast excited-state dynamics of Luteins in the major light-harvesting complex LHCII

Carotenoid pigments are known to present a functional versatility when bound to light-harvesting complexes. This versatility originates from a strong correlation between a complex electronic structure and a flexible geometry that is easily tunable by the surrounding protein environment. Here, we investigated how the different L1 and L2 sites of the major trimeric light-harvesting complex (LHCII) of green plants tune the electronic structure of the two embedded luteins, and how this reflects on their ultrafast dynamics upon excitation. By combining molecular dynamics and quantum mechanics/molecular mechanics calculations, we found that the two luteins feature a different conformation around the second dihedral angle in the lumenal side. The s-cis preference of the lutein in site L2 allows for a more planar geometry of the π\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\pi$$\\end{document}-conjugated backbone, which results in an increased degree of delocalization and a reduced excitation energy, explaining the experimentally observed red shift. Despite these remarkable differences, according to surface hopping simulations the two luteins present analogous ultrafast dynamics upon excitation: the bright S2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$S_2$$\\end{document} state quickly decays (in ∼\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\sim$$\\end{document} 50 fs) to the dark intermediate Sx\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$S_x$$\\end{document}, eventually ending up in the S1\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$S_1$$\\end{document} state. Furthermore, by employing two different theoretical approaches (i.e., Förster theory and an excitonic version of surface hopping), we investigated the experimentally debated energy transfer between the two luteins. With both approaches, no evident energy transfer was observed in the ultrafast timescale.Graphical abstract