Macroscopic Motion Research Articles

Blue Light Controlled Supramolecular Soft Robotics of Phenylazothiazole Amphiphiles for Rapid Macroscopic Actuations.

Nature preprograms sophisticated processes in operating molecular machines at the nanoscale, amplifying the molecular motion across multiple length-scales, and controlling movements in living organisms. Supramolecular soft robotics serve as a new alternative to hard robotics, are able to transform and amplify collective motions of the supramolecularly assembled molecular machines in attaining macroscopic motions, upon photoirradiation. By taking advantage of oriented supramolecular macroscopic soft scaffold, here the first rapid macroscopic movements of supramolecular robotic materials driven by visible light are presented. Head-tail amphiphilic structure is designed with the phenylazothiazole motif as the photoswitching core. Unidirectionally aligned nanostructures of the amphiphilic phenylazothiazoles are controlled by non-invasive blue light irradiation and bends toward the light source, demonstrating a fast macroscopic actuation of supramolecular robotic systems (up to 17°s-1) in aqueous media. Through meticulous X-ray diffraction and electron microscopy analyzes, macroscopic actuation mechanism is illustrated in a tight relation to molecular geometric transformations upon photoisomerization. By elucidating the key macroscopic actuation parameters, this paves the way for the next generation design of supramolecular soft robotic systems with enhanced biomimetic actuating functions.

Neuro-Musculoskeletal Modeling for Online Estimation of Continuous Wrist Movements from Motor Unit Activities.

Decoding movement intentions from motor unit (MU) activities remains an ongoing challenge, which restricts our comprehension of the intricate transition mechanism from microscopic neural drive to macroscopic movements. This study presents an innovative neuro-musculoskeletal (NMS) model driven by MU activities for online estimation of continuous wrist movements. The proposed model employs a physiological and comprehensive utilization of MU firings and waveforms, thus facilitating the localization of MUs to muscle-tendon units (MTU) as well as the computation of MU-specific neural excitation. Subsequently, the MU-specific neural excitation was integrated to form the MTU-specific neural excitation, which were then inputted into a musculoskeletal model to accomplish the joint angle estimation. To assess the effectiveness of this model, high-density surface electromyography and angular data were collected from the forearms of eight subjects during their performance of wrist flexion-extension task. Two pieces of 8 × 8 electrode arrays and a motion capture system were employed for data acquisition. Following offline model calibration with a global optimization algorithm, online angle estimation results demonstrated a significant superiority of the proposed model over the state-of-the-art NMS models (p < 0.05), yielding the lowest normalized root mean square error (0.10 ± 0.02) and the highest determination coefficient (0.87 ± 0.06). This study provides a novel idea for the decoding of joint movements from MU activities. The research findings hold the potential to advance the development of NMS models towards the control of multiple degrees of freedom, with promising applications in the fields of motor control, biomechanics, and neuro-rehabilitation engineering.

Reduction-Induced Self-Propelled Oscillatory Motion of Perylenediimides on Water.

The emergence of macroscopic self-propelled oscillatory motion based on molecular design has attracted continual attention in relation to autonomous systems in living organisms. Herein, a series of perylenediimides (PDIs) with various imide side chains was prepared to explore the impact of molecular design and alignment on the self-propelled motion at the air-water interface. When placed on an aqueous solution containing a reductant, a solid disk of neutral PDI was reduced to form the water-soluble, surface-active PDI dianion species, which induces a surface tension gradient in the vicinity of the disk for self-propelled motion. We found that centimeter-scale oscillatory motion could be elicited by controlling the supply rate of PDI dianion species through the reductant concentration and the structure of the imide side chains. Furthermore, we found that the onset and speed of the self-propelled motion could be changed by the crystallinity of PDI at the water surface. This design principle using π-conjugated molecules and their self-assemblies could advance self-propelled, non-equilibrium systems powered by chemical energy.

Thermomechanical motion in single crystals triggered by de-solvation induced structural transformation: Molecular insights and actuation

Stimuli-responsive molecular crystals have interesting applications as actuators and energy-harvesting materials. Herein, we report a nitrobenzoate stabilized nitropentaamminecobalt(III) complex (1H), exhibits thermo-mechanical motion ∼120 °C. During the process, the crystal converts collective molecular displacements within the lattice into a macroscopic movement due to dehydration-induced structural transformation (monoclinic-orthorhombic) forming a partially dehydrated species (1D) which was confirmed by single-crystal-to-single-crystal (SCSC) analysis. The dehydration process can be reversed when 1D was placed in moist air (RH > 80 %) reforming 1H. A three-state stability model analysis based on DFT calculations suggests that de-solvation of 1H leads to a large instability in the system, resulting in an intermediate state (1-int), which undergoes spontaneous relaxation through the movement of cations and anions forming 1D. Macroscopic transfer of thermo-mechanical energy from crystal to composite films was successfully established by fabrication of a hybrid polymer composite using 1H and polyvinyl di-fluoride (PVDF) that shows excellent actuating behavior upon heating. The present work provides a detailed experimental and theoretical molecular-level insights into thermo-mechanical motion and thereby brings a new dimension towards designing stimuli-responsive crystals as promising actuators.

Amplifying Colossal Thermal Expansion of a Martensitic Molecular Crystal through Interlayer Shear-induced Side-chain Liberation.

Molecular crystals capable of colossal thermal expansion (TE) are fascinating owing to their substantial and continuous volume changes and reasonably linear responses to temperature. This makes them promising candidates for micromachine applications. Macroscopic motion is driven by subtle yet cooperative movements of molecules that respond to the thermal motions of dynamic functional units. The study of p-TIPS-DSB presented here offers a compelling case highlighting the relationship between the degree of dynamicity of functional units and TE behavior. In its α-phase, the p-TIPS-DSB crystal undergoes an irreversible martensitic transition to the β-phase, accompanied by significant cooperative interlayer shear. This process substantially enhances the mobility of the side-chains driven by the increased free volume surrounding them. This nearly doubles the volumetric TE coefficient from 255.3 (10) to 444.9 (32) MK-1, particularly in the actuation direction from 175.0 (7) to 291.7 (20) MK-1, enabling about 4.5% elongation/contraction. As demonstrated here, p-TIPS-DSB exhibits a decent force density (> 1.4 × 107 N m-3) and precise motion control capabilities due to its hysteresis-free and non-abrupt TE nature. Furthermore, we demonstrated the limited operating distance of colossal TE materials can be amplified by utilizing levers, highlighting the high potential of these materials for use in micromachines.

Amplifying Colossal Thermal Expansion of a Martensitic Molecular Crystal through Interlayer Shear‐induced Side‐chain Liberation

Molecular crystals capable of colossal thermal expansion (TE) are fascinating owing to their substantial and continuous volume changes and reasonably linear responses to temperature. This makes them promising candidates for micromachine applications. Macroscopic motion is driven by subtle yet cooperative movements of molecules that respond to the thermal motions of dynamic functional units. The study of p‐TIPS‐DSB presented here offers a compelling case highlighting the relationship between the degree of dynamicity of functional units and TE behavior. In its α‐phase, the p‐TIPS‐DSB crystal undergoes an irreversible martensitic transition to the β‐phase, accompanied by significant cooperative interlayer shear. This process substantially enhances the mobility of the side‐chains driven by the increased free volume surrounding them. This nearly doubles the volumetric TE coefficient from 255.3 (10) to 444.9 (32) MK‐1, particularly in the actuation direction from 175.0 (7) to 291.7 (20) MK‐1, enabling about 4.5% elongation/contraction. As demonstrated here, p‐TIPS‐DSB exhibits a decent force density (&gt; 1.4 × 107 N m‐3) and precise motion control capabilities due to its hysteresis‐free and non‐abrupt TE nature. Furthermore, we demonstrated the limited operating distance of colossal TE materials can be amplified by utilizing levers, highlighting the high potential of these materials for use in micromachines.

Discussion on the production mechanism of deep coalbed methane in the eastern margin of the Ordos Basin

This study builds upon the research progress in the theories of CBM desorption, diffusion, and seepage flow to explore the production mechanisms of deep coalbed methane (CBM) in the Daing-Jixian block, aiming to achieve scientific and reasonable control of gas wells. Theoretical analysis suggests that CBM adsorption belongs to liquid–solid interfacial adsorption, encompassing four stages: liquid phase adsorption—liquid phase desorption—composite desorption—gas phase desorption. Most of the desorbed gas is driven by a pressure differential in a Darcy's flow process. By calculating the Knudsen number (Kn) under various temperature, pressure, and fracture diameter conditions, the flow state can be identified. Whole-diameter CT scanning reveals a multi-scale pore-fracture system ranging from millimeters to micrometers to nanometers. Calculations show that during the gas well drainage and depressurization process, fractures of millimeter scale and larger exhibit Darcy's flow, while micron-scale fractures maintain Darcy's flow status above a reservoir pressure of 5 MPa; other scales primarily exhibit non-Darcy flow without significant macroscopic movement. In summary, starting from the fundamental mechanisms of the original multiscale tri-level pore-permeability system of the coal reservoir, through the post-fracturing transformation forming three diversion zones of high, medium, and low conductive regions, and transitioning from primarily free gas to desorbed gas in three production stages, an ideal comprehensive production model schematic for the study area has been established, providing theoretical support for on-site production management.

A six degrees of freedom femtosecond laser system for fabrication of small-scale mechanical property specimens.

We present the details of a novel ultra-short pulsed laser machining workstation that has been employed for high-throughput laser machining of small-scale mechanical property specimens. This system employs a six degrees of freedom hexapod positioning stage capable of macroscopic movements at high positional accuracy. We developed a methodology that uses quantitative image analysis to measure key parameters required to minimize the hexapod positioning and rotational error. Application of this system to laser machining of small-scale 316L stainless steel tensile specimens and ultra-high molecular weight polyethylene compressive specimens using eucentric tilt and rotation about the specimen axis will be shown, where serial laser milling at a specimen tilt angle of 10° was used to effectively eliminate any taper in the sample cross section that is typically found in laser machining.

Kinetic monitoring of molecular interactions during surfactant-driven self-propelled droplet motion by high spatial resolution waveguide sensing

Hypothesis: Self-driven actions, like motion, are fundamental characteristics of life. Today, intense research focuses on the kinetics of droplet motion. Quantifying macroscopic motion and exploring the underlying mechanisms are crucial in self-structuring and self-healing materials, advancements in soft robotics, innovations in self-cleaning environmental processes, and progress within the pharmaceutical industry. Usually, the driving forces inducing macroscopic motion act at the molecular scale, making their real-time and high-resolution investigation challenging. Label-free surface sensitive measurements with high lateral resolution could in situ measure both molecular-scale interactions and microscopic motion.Experiments: We employ surface-sensitive label-free sensors to investigate the kinetic changes in a self-assembled monolayer of the trimethyl(octadecyl)azanium chloride surfactant on a substrate surface during the self-propelled motion of nitrobenzene droplets. The adsorption–desorption of the surfactant at various concentrations, its removal due to the moving organic droplet, and rebuilding mechanisms at droplet-visited areas are all investigated with excellent time, spatial, and surface mass density resolution.Findings: We discovered concentration dependent velocity fluctuations, estimated the adsorbed amount of surfactant molecules, and revealed multilayer coverage at high concentrations. The desorption rate of surfactant (18.4 s−1) during the microscopic motion of oil droplets was determined by in situ differentiating between droplet visited and non-visited areas.

The MEMENTO code for modeling of macroscopic melt motion in fusion devices

The MEMENTO (MEtallic Melt Evolution in Next-step TOkamaks) code is a new numerical implementation of the physics model originally developed for the MEMOS-U code with the objective to self-consistently describe the generation of melt and its subsequent large scale dynamics in fusion devices and to assess the damage of metallic reactor armor under powerful normal and off-normal plasma events. The model has been validated in multiple dedicated EUROfusion experiments. MEMENTO solves the heat and phase transfer problem coupled with the incompressible Navier–Stokes equations in the shallow water approximation for the thin liquid film over the solid metal and with the current propagation equations on a domain that features a time-evolving deforming metal-plasma interface. The code utilizes non-uniform and adaptive meshing along with sub-cycling in time facilitated by the AMReX open-source framework as well as AMReX’s built-in parallelization capabilities.

Ultraviolet‐visible‐near‐infrared light‐responsive soft materials: Fabrication, photomechanical deformation and applications

AbstractIn recent years, the advances in light‐responsive soft materials with fascinating properties and functions have attracted tremendous attention, which are also enlightening when attempting to achieve the goals of complex deformations, motions, or attractive applications by precise regulation. Attractively, light is not only a clean and inexhaustible energy but also can be controlled remotely, quickly and accurately in a non‐contact way. Moreover, light‐responsive soft materials are capable of amplifying photo‐triggered molecular changes at the microscopic scale into macroscopic deformations, that is, directly converting the input light energy into the output mechanical work, therefore enabling potential applications in the field of actuators and functional devices. To date, some wonderful reviews have reported the progress in photo‐driven soft materials. However, the research progress in ultraviolet, visible (Vis) and near‐infrared (NIR) light‐driven soft materials containing azobenzene or other non‐azobenzene moieties has not been reported yet. In this review, we summarize recent progress in light‐responsive soft materials in terms of preparation methods, response wavelengths and potential applications. Firstly, the preparation methods of photoresponsive soft materials are introduced. Subsequently, photoinduced macroscopic deformations or motions are summarized, in which Vis and NIR light‐responsive behaviors are especially highlighted. Finally, the potential applications of photoresponsive soft materials are classified. To guide the future work for researchers, the existing problems and future development prospects of light‐responsive soft materials are proposed.

Matrix methods and teaching the fundamentals of fluid and gas mechanics in higher education institutions

Problem. The instruction of physical and mathematical disciplines in higher education institutions employing cutting-edge methods and universal approaches, which seamlessly integrate scientific and engineering activities of future specialists, remains one of the pertinent and priority tasks. The utilization of multidimensional or even infinite-dimensional spaces has become an effective and nearly indispensable tool in mathematical modeling of physical phenomena. This circumstance is directly linked to the increasing level of abstraction and the refinement of mathematical methods. The use of geometric methods inherent in vector algebra and vector analysis as the foundation for studying mechanics, despite their illustrative nature, is losing its relevance. Methods built upon matrix formalism are evolving as substitutes. The matrix framework enables the exploitation of phase space advantages to derive canonical equations of motion for continuous media and electromagnetic field equations in covariant forms. The electromagnetic potential acquires mechanical significance, allowing the utilization of electromechanical analogies at a fundamental level rather than on a merely formal basis, as done in classical electrodynamics. Goal. The aim of this research is to study and justify the advantages of matrix methods for deriving equations of motion for fluids and gases from the canonical equations of mechanics by utilizing a continuum model in phase and physical space. The research is directed towards demonstrating the connection between the internal microscopic and macroscopic motion of fluids and gases, as well as highlighting the potential of matrix formalism both in terms of modeling and the utilization of computational tools. Methodology. The methodological basis for selecting matrix methods lies in the application of tensor analysis and its generalizations for modeling the motion of fluids and gases in physical and phase space. Results. It has been demonstrated that the matrix method, previously applied to classical and relativistic mechanics, allows for the consideration of the molecular structure of the environment by folding the multidimensional phase space of the mechanical system, represented by a particle of the medium, and thereby deriving equations of motion for fluids and gases from the canonical equations of classical mechanics and the equations of momentum balance of the medium. Originality. The combination of canonical equations as a result of applying the conservation law of matter in the form of balance equations in phase space and momentum balance equations in physical space allows for elucidating the relationship between macroscopic and microscopic motions of the medium, as well as the mathematical structure of the equations of motion for fluids and gases. Practical value. The proposed method allows, while remaining within the standard mathematical training offered by technical educational institutions, to effectively formalize the equations of motion for fluids and gases and provide them with an invariant form. By guiding oneself through invariance, both fundamental laws (such as the law of universal gravitation) and partial laws (the generalized Newton's law) can be obtained.

Dynamics of Fluids in the Cavity of a Rotating Body: A Review of Analytical Solutions

Since the middle of the 20th century, an understanding of the diversity of the natural magnetohydrodynamic phenomena surrounding us has begun to emerge. Magnetohydrodynamic nature manifests itself in such seemingly heterogeneous processes as the flow of water in the world’s oceans, the movements of Earth’s liquid core, the dynamics of the solar magnetosphere and galactic electromagnetic fields. Their close relationship and multifaceted influence on human life are becoming more and more clearly revealed. The study of these phenomena requires the development of theory both fundamental and analytical, unifying a wide range of phenomena, and specialized areas that describe specific processes. The theory of translational fluid motion is well developed, but for most natural phenomena, this condition leads to a rather limited model. The fluid motion in the cavity of a rotating body such that the Coriolis forces are significant has been studied much less. A distinctive feature of the problems under consideration is their significant nonlinearity, (i.e., the absence of a linear approximation that allows one to obtain nontrivial useful results). From this point of view, the studies presented here were selected. This review presents studies on the movements of ideal and viscous fluids without taking into account electromagnetic phenomena (non-conducting, non-magnetic fluid) and while taking them into account (conducting fluid). Much attention is payed to the macroscopic movements of sea water (conducting liquid) located in Earth’s magnetic field, which spawns electric currents and, as a result, an induced magnetic field. Exploring the processes of generating magnetic fields in the moving turbulent flows of conducting fluid in the frame of dynamic systems with distributed parameters allows better understanding of the origin of cosmic magnetic fields (those of planets, stars, and galaxies). Various approaches are presented for rotational and librational movements. In particular, an analytical solution of three-dimensional unsteady magnetohydrodynamic equations for problems in a plane-parallel configuration is presented.

Directional Crystal Jumping Controlled by Chirality.

Jumping crystals of racemic mixtures of asparagine monohydrate have been presented in this contribution to emphasize the key role of molecular chirality in governing the direction of macroscopic motions. When heated at the specific faces of the single crystals, a pair of enantiomorphs jump in opposite directions, which are further utilized for chiral resolution. The hydrogen-bonded networks between asparagine molecules in a specific direction provide oriented channels for the escape of water molecules during the dehydration, serving as a foundation for the directional crystal jumping. Our findings not only lay the foundation for the future creation of directed actuation systems based on dynamic crystals but shall also guide the efforts to reveal the correlation between chirality and motion across diverse realms of knowledge.

Single-Crystal-to-Single-Crystal Photosynthesis of Supramolecular Organoboron Polymers with Dynamic Effects.

The solid-state synthesis of single-crystalline organic polymers, having functional properties, remains an attractive and developing research area in polymer chemistry and materials science. However, light-triggered topochemical synthesis of crystalline polymers comprising an organoboron backbone has not yet been reported. Here, we describe an intriguing example of single-crystal-to-single-crystal (SCSC) rapid photosynthesis (occurs on a seconds-scale) of two structurally different linear organoboron polymers, driven by environmentally sustainable visible/sun light, obtained from the same monomer molecule. A newly designed Lewis acid-base type molecular B ← N organoboron adduct (consisting of an organoboron core and naphthylvinylpyridine ligands) crystallizes in two solid-state forms featuring the same chemical structure but different 3D structural topologies, namely, monomers 1 and 2. The solvate molecule-free crystals of 1 undergo topochemical photopolymerization via an unusual olefin-naphthyl ring [2 + 2] cyclization to yield the single crystalline [3]-ladderane polymer 1P growing along the B ← N linkages, accompanied by instantaneous and violent macroscopic mechanical motions or photosalient effects (such as bending-reshaping and jumping motions). In contrast, visible light-harvesting single crystals of 2 quantitatively polymerize to a B ← N bond-stabilized polymer 2P in a SCSC fashion owing to the rapid [2 + 2] cycloaddition reaction among olefin double bonds. Such olefin bonds in the crystals of 2 are suitably preorganized for photoreaction due to the presence of solvate molecules in the crystal packing. Single crystals of 2 also show photodynamic jumping motions - in response to visible light but in a relatively slower fashion than the crystals of 1. In addition to SCSC topochemical polymerization and dynamic motions, both monomer crystals and their single-crystalline polymers feature green emissive and short-lived room-temperature phosphorescence properties upon excitation with visible-light wavelength.

Metallic melt transport across castellated tiles

In future fusion reactors, extended melt pools in combination with strong plasma-induced accelerations, suggest that the metallic melt could reach the gaps between castellated plasma-facing components, potentially accompanied by profound changes in their mechanical response. The first results of a combined experimental and modelling effort to elucidate the physics of melt transport across gaps are presented. Transient melting of specially designed tungsten samples featuring toroidal gaps has been achieved in ASDEX Upgrade providing direct evidence of gap bridging. Detailed modelling with the MEMENTO melt dynamics code is reported. Empirical evidence and simulations reveal that the presence of gaps can be safely ignored in macroscopic melt motion predictions as well as that the re-solidification limited melt spreading facilitates gap bridging and leads to poor melt attachment. The findings are discussed in the context of ITER and DEMO.

Fully Reversible and Super-Fast Photo-Induced Morphological Transformation of Nanofilms for High-Performance UV Detection and Light-Driven Actuators.

Flexible and highly ultraviolet (UV) sensitive materials garner considerable attention in wearable devices, adaptive sensors, and light-driven actuators. Herein, a type of nanofilms with unprecedented fully reversible UV responsiveness are successfully constructed. Building upon this discovery, a new system for ultra-fast, sensitive, and reliable UV detection is developed. The system operates by monitoring the displacement of photoinduced macroscopic motions of the nanofilms based composite membranes. The system exhibits exceptional responsiveness to UV light at 375nm, achieving remarkable response and recovery times of < 0.3s. Furthermore, it boasts a wide detection range from 2.85µWcm-2 to 8.30mWcm-2, along with robust durability. Qualitative UV sensing is accomplished by observing the shape changes of the composite membranes. Moreover, the composite membrane can serve as sunlight-responsive actuators for artificial flowers and smart switches in practical scenarios. The photo-induced motion is ascribed to the cis-trans isomerization of the acylhydrazone bonds, and the rapid and fully reversible shape transformation is supposed to be a synergistic result of the instability of the cis-isomers acylhydrazone bonds and the rebounding property of the networked nanofilms. These findings present a novel strategy for both quantitative and qualitative UV detection.

Effective Lagrangian for the macroscopic motion of fermionic matter

We consider macroscopic motion of quantum field systems. The Zubarev statistical operator allows us to describe several types of motion of such systems in thermal equilibrium. We formulate the corresponding effective theory on the language of a functional integral. The effective Lagrangian is calculated explicitly for the fermionic systems interacting with dynamical gauge fields. Possible applications to physics of quark-gluon plasma are discussed. Published by the American Physical Society 2024

Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics.

As a post-nanotechnology concept, nanoarchitectonics combines nanotechnology with advanced materials science. Molecular machines made by assembling molecular units and their organizational bodies are also products of nanoarchitectonics. They can be regarded as the smallest functional materials. Originally, studies on molecular machines analyzed the average properties of objects dispersed in solution by spectroscopic methods. Researchers' playgrounds partially shifted to solid interfaces, because high-resolution observation of molecular machines is usually done on solid interfaces under high vacuum and cryogenic conditions. Additionally, to ensure the practical applicability of molecular machines, operation under ambient conditions is necessary. The latter conditions are met in dynamic interfacial environments such as the surface of water at room temperature. According to these backgrounds, this review summarizes the trends of molecular machines that continue to evolve under the concept of nanoarchitectonics in interfacial environments. Some recent examples of molecular machines in solution are briefly introduced first, which is followed by an overview of studies of molecular machines and similar supramolecular structures in various interfacial environments. The interfacial environments are classified into (i) solid interfaces, (ii) liquid interfaces, and (iii) various material and biological interfaces. Molecular machines are expanding their activities from the static environment of a solid interface to the more dynamic environment of a liquid interface. Molecular machines change their field of activity while maintaining their basic functions and induce the accumulation of individual molecular machines into macroscopic physical properties molecular machines through macroscopic mechanical motions can be employed to control molecular machines. Moreover, research on molecular machines is not limited to solid and liquid interfaces; interfaces with living organisms are also crucial.

Theoretical trends in the dynamics simulations of molecular machines across multiple scales.

Over the past few decades, molecular machines have been extensively studied, since they are composed of single molecules for functional materials capable of responding to external stimuli, enabling motion at scales ranging from the microscopic to the macroscopic level within molecular aggregates. This advancement holds the potential to efficiently transform external resources into mechanical movement, achieved through precise control of conformational changes in stimuli-responsive materials. However, the underlying mechanism that links microscopic and macroscopic motions remains unclear, demanding computational development associated with simulating the construction of molecular machines from single molecules. This bottleneck has impeded the design of more efficient functional materials. Advancements in theoretical simulations have successfully been developed in various computational models to unveil the operational mechanisms of stimulus-responsive molecular machines, which could help us reduce the costs in experimental trial-and-error procedures. It opens doors to the computer-aided design of innovative functional materials. In this perspective, we have reviewed theoretical approaches employed in simulating dynamic processes involving conformational changes in molecular machines, spanning different scales and environmental conditions. In addition, we have highlighted current challenges and anticipated future trends in the collective control of aggregates within molecular machines. Our goal is to provide a comprehensive overview of recent theoretical advancements in the field of molecular machines, offering valuable insights for the design of novel smart materials.